Gaussian 16 GINC-IRENE3542 ZOUBRITL MeQHBFC TS1 ESP ES64L-G16RevC.01 4-Mar-2021 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 RwB97XD GenECP FTS # opt=(ReadFC,TS,NoEigenTest,NoFreeze) freq=ReadFC wb97xd/genECPscrf=(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 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;34/E:(4,5)(6,7,8,9)(10,11,12,13)(14,15)(17,18,19,20)(21,22,23,24)(25,26);/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.4,27.2,28.2;/rA:35nC3HC3NN2N2B4CHHHC3C3C3C3FC3FC3FFFC3C3C3C3FC3FC3FFFH0H/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;;s7;/rC:3.1314,1.6639,.8298;3.8413,2.3447,1.2668;3.006,.2994,.8672;2.0892,2.0945,.0765;1.3389,1.09,-.3489;1.8986,.0204,.1295;3.6569,-1.0731,1.3472;1.7361,3.4652,-.2593;.9067,3.4291,-.9612;1.4367,3.9995,.642;2.5911,3.958,-.7203;5.0209,-1.4809,.5893;5.1436,-2.4628,-.3813;6.187,-.8028,.9131;6.3516,-2.7663,-.9922;4.0736,-3.1668,-.7724;7.4116,-1.0728,.3279;6.1416,.1716,1.8363;7.4919,-2.0671,-.6343;6.4251,-3.7186,-1.9185;8.5022,-.3924,.6731;8.6552,-2.3447,-1.2117;3.6279,-1.4757,2.904;3.6863,-2.8116,3.2823;3.5963,-.5595,3.9461;3.7003,-3.2303,4.6014;3.7213,-3.7602,2.3366;3.6151,-.9365,5.2807;3.5616,.7556,3.6974;3.6649,-2.2802,5.6097;3.7479,-4.5234,4.9097;3.5881,-.0203,6.246;3.6807,-2.6564,6.8824;2.1793,-1.3584,.3958;2.724,-1.964,.8102; /ccc/products/gaussian-16-C.01/system/default/g16/g16 Output=MeQHBFC_TS1_ESP.log nprocshared=64 mem=30GB oldchk=/ccc/work/cont003/gen7343/zoubritl/TriazoleFLP/QHBFC/TS1/MeQHBFC_TS1.chk chk=MeQHBFC_TS1_ESP.chk # opt=(ReadFC,TS,NoEigenTest,NoFreeze) freq=ReadFC wb97xd/genECP scrf= 1/5=1,6=300,10=3,11=1,18=20,26=3,29=2002,38=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 1/5=1,6=300,11=1,18=20,26=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 1/5=1,6=300,11=1,18=20,26=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 TS1 ESP Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "MeQHBFC_TS1_ESP.chk" Charge = 0 Multiplicity = 1 Berny optimization. Berny optimization. saddle point Step number 1 out of a maximum of 210 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. -0.03192 0.00018 0.00178 0.00273 0.00358 0.00363 0.00762 0.01029 0.01034 0.01071 0.01546 0.01910 0.01966 0.02059 0.02070 0.02074 0.02338 0.02377 0.02619 0.02637 0.02665 0.02700 0.02854 0.02905 0.02938 0.03301 0.03314 0.03348 0.03378 0.04133 0.04947 0.05464 0.06004 0.06035 0.06146 0.08117 0.08386 0.10182 0.11252 0.13493 0.13974 0.15110 0.15138 0.15253 0.16424 0.16719 0.17057 0.17816 0.17990 0.18027 0.18090 0.18961 0.19685 0.19926 0.20988 0.21101 0.21236 0.21332 0.21604 0.21888 0.22349 0.23004 0.23436 0.24181 0.24399 0.25438 0.25866 0.32808 0.33393 0.34081 0.34715 0.35043 0.35792 0.36841 0.37319 0.37410 0.38192 0.39123 0.39783 0.40046 0.43001 0.43327 0.45136 0.45315 0.45337 0.45415 0.46363 0.48187 0.48254 0.48620 0.48702 0.49596 0.49612 0.49650 0.49957 0.50636 0.54711 0.54814 0.58300 1.249714568e-11 0.00000000e+00 Linear search 1 2 0.00028510 0.00000006 0.00000005 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 R36 R37 R38 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 A57 A58 A59 A60 A61 A62 A63 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 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 2.03385 2.59041 2.56264 2.56917 3.01034 2.50209 2.74897 2.45377 2.70626 3.04777 3.03918 2.64050 2.05457 2.05924 2.05831 2.61934 2.62154 2.62161 2.53078 2.61498 2.53811 2.61661 2.51442 2.61915 2.51515 2.50954 2.62611 2.62290 2.61536 2.53217 2.62104 2.52996 2.61890 2.51377 2.61601 2.51543 2.50796 1.72697 2.31706 2.13129 1.83477 1.83792 2.54712 1.89606 1.95315 2.23186 2.09801 1.83615 1.96278 1.50772 2.81164 2.00626 2.09441 1.73223 1.98970 1.79550 1.77255 1.87858 1.91538 1.91077 1.91835 1.91838 1.92188 2.19332 2.06878 2.02108 2.14175 2.10152 2.03991 2.15301 2.07898 2.05119 2.08613 2.10738 2.08967 2.07694 2.11269 2.09356 2.08744 2.09837 2.09738 2.09837 2.16754 2.01651 2.15405 2.08234 2.04677 2.14449 2.10543 2.03319 2.07808 2.11225 2.09286 2.08637 2.10648 2.09033 2.08683 2.09796 2.09840 2.56660 1.72102 3.13151 -0.09571 0.00241 3.05838 -3.13204 -0.01074 -0.00128 3.12002 -0.00292 3.11163 -3.09395 0.02061 -1.19174 1.28443 -3.09329 1.86269 -1.94433 -0.03886 -0.00047 -3.12353 3.04067 -1.15525 0.95599 -0.12271 1.96456 -2.20738 0.00212 -3.05609 0.01811 3.08251 -1.83103 1.30553 1.93579 -1.21084 0.03210 -3.11453 2.69752 -0.48787 -1.10362 1.99418 0.81413 -2.37127 0.03878 -2.02770 2.19241 -3.13851 0.00497 0.00800 -3.13171 3.13901 -0.00680 -0.00713 3.13025 -0.00410 3.13979 3.13568 -0.00363 0.00230 3.14084 -3.13514 0.00340 -0.00120 -3.13980 3.13812 -0.00048 0.00207 3.14067 -3.13651 0.00210 3.11191 -0.03906 0.01047 -3.14050 -3.10441 0.02282 -0.00475 3.12248 -0.00894 3.13359 -3.14133 0.00119 -0.00230 3.13735 -3.13008 0.00957 0.00120 -3.13868 -3.14131 0.00199 0.00415 -3.13915 -3.13552 0.00436 -0.04572 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -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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0.00000 -0.00000 -0.00000 -0.00003 0.00003 0.00000 0.00000 -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 0.00001 -0.00001 0.00001 0.00000 -0.00010 0.00001 -0.00009 0.00000 -0.00001 -0.00001 -0.00002 0.00002 0.00001 0.00003 0.00003 0.00003 0.00004 -0.00001 0.00009 -0.00066 -0.00064 -0.00065 -0.00076 -0.00075 -0.00076 0.00000 0.00003 -0.00004 -0.00007 0.00031 0.00033 0.00029 0.00031 0.00031 0.00033 0.00011 0.00009 0.00013 0.00011 0.00010 0.00008 -0.00005 -0.00007 -0.00003 0.00002 0.00003 -0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00002 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00007 2.03385 2.59041 2.56264 2.56917 3.01033 2.50209 2.74897 2.45377 2.70627 3.04777 3.03918 2.64051 2.05457 2.05924 2.05831 2.61933 2.62154 2.62161 2.53078 2.61498 2.53811 2.61661 2.51442 2.61915 2.51515 2.50954 2.62611 2.62290 2.61536 2.53217 2.62104 2.52996 2.61890 2.51377 2.61601 2.51543 2.50796 1.72695 2.31706 2.13129 1.83477 1.83792 2.54712 1.89606 1.95314 2.23186 2.09800 1.83615 1.96278 1.50772 2.81165 2.00629 2.09443 1.73223 1.98966 1.79549 1.77256 1.87859 1.91539 1.91075 1.91836 1.91838 1.92188 2.19333 2.06877 2.02108 2.14175 2.10152 2.03991 2.15301 2.07898 2.05119 2.08613 2.10738 2.08967 2.07694 2.11269 2.09356 2.08744 2.09837 2.09738 2.09834 2.16758 2.01651 2.15405 2.08233 2.04677 2.14448 2.10544 2.03318 2.07808 2.11225 2.09286 2.08637 2.10647 2.09033 2.08683 2.09796 2.09840 2.56660 1.72102 3.13151 -0.09570 0.00241 3.05839 -3.13203 -0.01083 -0.00127 3.11993 -0.00292 3.11162 -3.09395 0.02059 -1.19172 1.28444 -3.09326 1.86273 -1.94430 -0.03882 -0.00048 -3.12344 3.04001 -1.15590 0.95534 -0.12347 1.96380 -2.20814 0.00213 -3.05606 0.01806 3.08244 -1.83072 1.30585 1.93609 -1.21053 0.03241 -3.11420 2.69763 -0.48778 -1.10349 1.99428 0.81423 -2.37118 0.03873 -2.02777 2.19239 -3.13849 0.00500 0.00800 -3.13170 3.13900 -0.00680 -0.00713 3.13026 -0.00410 3.13979 3.13566 -0.00364 0.00230 3.14084 -3.13515 0.00339 -0.00120 -3.13980 3.13812 -0.00048 0.00206 3.14067 -3.13651 0.00209 3.11190 -0.03906 0.01048 -3.14048 -3.10439 0.02283 -0.00476 3.12246 -0.00894 3.13358 -3.14134 0.00118 -0.00230 3.13735 -3.13008 0.00957 0.00119 -3.13868 -3.14132 0.00199 0.00416 -3.13915 -3.13551 0.00436 -0.04565 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000004 0.000001 0.001451 0.000285 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.073167e-09 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 R36 R37 R38 1 1 1 3 3 4 4 5 6 7 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 34 2 3 4 6 7 5 8 6 34 12 23 35 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 35 1.0763 1.3708 1.3561 1.3595 1.593 1.324 1.4547 1.2985 1.4321 1.6128 1.6083 1.3973 1.0872 1.0897 1.0892 1.3861 1.3873 1.3873 1.3392 1.3838 1.3431 1.3847 1.3306 1.386 1.331 1.328 1.3897 1.388 1.384 1.34 1.387 1.3388 1.3859 1.3302 1.3843 1.3311 1.3272 0.9139 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A57 A58 A59 A60 A61 A62 A63 2 2 3 1 1 6 1 1 5 4 3 3 5 3 3 3 12 12 23 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 6 7 1 1 1 3 3 3 4 4 4 5 6 6 6 7 7 7 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 34 35 3 4 4 6 7 7 5 8 8 6 5 34 34 12 23 35 23 35 35 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 35 34 132.7576 122.1138 105.1248 105.3051 145.9393 108.636 111.907 127.8762 120.2069 105.2039 112.459 86.3859 161.0954 114.9504 120.0007 99.2494 114.0011 102.8747 101.5596 107.6348 109.7433 109.4789 109.9136 109.915 110.1154 125.6678 118.5325 115.7991 122.7135 120.408 116.8784 123.3583 119.1168 117.5245 119.5265 120.7439 119.7295 118.9998 121.0479 119.952 119.6013 120.2275 120.171 120.2277 124.1912 115.5376 123.4178 119.3091 117.2711 122.87 120.6323 116.493 119.0651 121.023 119.9118 119.5403 120.6923 119.7673 119.5666 120.2041 120.2292 147.0552 98.607 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 2 2 4 4 2 2 3 3 1 1 7 7 1 1 1 6 6 6 1 8 1 1 1 5 5 5 4 4 3 5 3 3 23 23 35 35 3 3 12 12 35 35 3 12 23 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 3 3 3 3 4 4 4 4 4 4 4 4 5 5 6 6 7 7 7 7 7 7 7 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 6 6 7 7 7 7 7 7 5 5 8 8 8 8 8 8 6 6 34 34 12 12 12 12 12 12 23 23 23 23 23 23 35 35 35 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 34 5 34 12 23 35 12 23 35 6 6 9 10 11 9 10 11 3 34 35 35 13 14 13 14 13 14 24 25 24 25 24 25 34 34 34 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 33 179.4222 -5.4838 0.1381 175.2321 -179.4527 -0.6152 -0.0733 178.7642 -0.1674 178.2834 -177.27 1.1808 -68.2815 73.5922 -177.2324 106.7245 -111.4019 -2.2265 -0.0269 -178.965 174.2174 -66.1912 54.7743 -7.0307 112.5607 -126.4738 0.1217 -175.1013 1.0375 176.6148 -104.9102 74.8011 110.9129 -69.3759 1.8394 -178.4493 154.5566 -27.9528 -63.2327 114.2579 46.6459 -135.8635 2.222 -116.1786 125.6161 -179.8233 0.2845 0.4584 -179.4337 179.8521 -0.3896 -0.4085 179.3498 -0.2347 179.8966 179.661 -0.2077 0.1317 179.9567 -179.6302 0.1948 -0.0689 -179.8975 179.8011 -0.0274 0.1185 179.9471 -179.7086 0.1201 178.2996 -2.2377 0.5999 -179.9374 -177.8693 1.3076 -0.2723 178.9047 -0.5121 179.5412 -179.985 0.0683 -0.1318 179.757 -179.3405 0.5483 0.0687 -179.8332 -179.984 0.1141 0.2379 -179.8602 -179.6519 0.2499 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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. 34 1 No pseudopotential on this center. 35 1 No pseudopotential on this center. 35 35 35 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Gaussian 16 RwB97XD Gen 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 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;34/E:(4,5)(6,7,8,9)(10,11,12,13)(14,15)(17,18,19,20)(21,22,23,24)(25,26);/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.4,27.2,28.2;/rA:35nC3HC3NN2N2B4CHHHC3C3C3C3FC3FC3FFFC3C3C3C3FC3FC3FFFH0H/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;;s7;/rC:3.1314,1.6639,.8298;3.8413,2.3447,1.2668;3.006,.2994,.8672;2.0892,2.0945,.0765;1.3389,1.09,-.3489;1.8986,.0204,.1295;3.6569,-1.0731,1.3472;1.7361,3.4652,-.2593;.9067,3.4291,-.9612;1.4367,3.9995,.642;2.5911,3.958,-.7203;5.0209,-1.4809,.5893;5.1436,-2.4628,-.3813;6.187,-.8028,.9131;6.3516,-2.7663,-.9922;4.0736,-3.1668,-.7724;7.4116,-1.0728,.3279;6.1416,.1716,1.8363;7.4919,-2.0671,-.6343;6.4251,-3.7186,-1.9185;8.5022,-.3924,.6731;8.6552,-2.3447,-1.2117;3.6279,-1.4757,2.904;3.6863,-2.8116,3.2823;3.5963,-.5595,3.9461;3.7003,-3.2303,4.6014;3.7213,-3.7602,2.3366;3.6151,-.9365,5.2807;3.5616,.7556,3.6974;3.6649,-2.2802,5.6097;3.7479,-4.5234,4.9097;3.5881,-.0203,6.246;3.6807,-2.6564,6.8824;2.1793,-1.3584,.3958;2.724,-1.964,.8102; MeQHBFC TS1 ESP Redundant internal coordinates found in file. (old form). Charge = 0 Multiplicity = 1 0.000000 1.076266 0.000000 1.370783 2.245126 0.000000 1.356090 2.132860 2.165200 0.000000 2.220792 3.232164 2.209800 1.324050 0.000000 2.170546 3.235682 1.359549 2.083485 1.298477 0.000000 2.834569 3.423634 1.593002 3.755747 3.595645 2.402121 0.000000 2.525351 2.831283 3.592161 1.454690 2.409843 3.470392 5.183190 0.000000 3.357548 3.840862 4.188711 2.063123 2.456243 3.713807 5.758627 1.087232 0.000000 2.891780 2.985133 4.025466 2.091541 3.075182 4.038432 5.581888 1.089702 1.782299 0.000000 2.820864 2.848541 4.009644 2.087872 3.151400 4.087258 5.542681 1.089211 1.781911 1.786119 0.000000 3.676662 4.060241 2.703031 4.652019 4.587701 3.494891 1.612812 5.997788 6.590842 6.548609 6.099193 0.000000 4.748217 5.246356 3.709148 5.505294 5.205733 4.117982 2.670092 6.838638 7.280306 7.519984 6.917846 1.386093 0.000000 3.927911 3.941370 3.366874 5.087860 5.355357 4.436491 2.581293 6.276988 7.021702 6.760299 6.185737 1.387262 2.349358 0.000000 5.771993 6.125905 4.903944 6.552667 6.357061 5.371547 3.949857 7.789143 8.248093 8.520735 7.709116 2.433987 1.387298 2.740838 0.000000 5.175986 5.881247 3.980284 5.686849 5.077269 3.962689 3.008371 7.050568 7.319245 7.765970 7.277570 2.365151 1.339230 3.591064 2.323371 0.000000 5.105037 5.030678 4.645745 6.198603 6.481801 5.623871 3.890611 7.290319 8.015176 7.843878 7.045852 2.439370 2.752977 1.383790 2.394615 4.091199 0.000000 3.507327 3.215288 3.284431 4.818322 5.355819 4.575942 2.821722 5.886197 6.770685 6.181882 5.786075 2.354083 3.585193 1.343108 4.083571 4.714542 2.331655 0.000000 5.922668 6.033662 5.289438 6.856628 6.921607 6.018860 4.429684 7.992218 8.583732 8.665931 7.766995 2.819056 2.394832 2.386525 1.384652 3.593522 1.385994 3.597086 0.000000 6.882791 7.320223 5.966093 7.521438 7.173251 6.218021 5.032561 8.737602 9.080671 9.539880 8.663969 3.642578 2.362683 4.071398 1.330571 2.673443 3.608351 5.414122 2.348398 0.000000 5.753097 5.437650 5.542949 6.904096 7.386129 6.638788 4.939113 7.844063 8.658318 8.319310 7.470429 3.648500 4.083907 2.363499 3.610177 5.422104 1.330958 2.691409 2.352542 4.700486 0.000000 7.123798 7.162872 6.574643 8.029804 8.128328 7.283141 5.757420 9.084860 9.666372 9.787317 8.759994 4.147045 3.610343 3.603290 2.352075 4.675417 2.352579 4.684021 1.327990 2.713059 2.717937 0.000000 3.795477 4.161798 2.772398 4.807109 4.733256 3.595405 1.608265 6.164160 6.811883 6.316302 6.613194 2.701441 3.750270 3.311373 4.925877 4.071192 4.595033 3.189287 5.272538 6.009262 5.468884 6.554911 0.000000 5.133492 5.538310 3.996737 6.074342 5.823977 4.599669 2.601551 7.466169 8.042401 7.643500 7.940200 3.286907 3.958179 3.987696 5.037600 4.088678 5.062545 4.125307 5.511526 5.947464 5.987748 6.715908 1.389679 0.000000 3.856263 3.958822 3.250521 4.928322 5.124815 4.217249 2.649877 6.110878 6.871999 6.030347 6.572083 3.761172 4.974250 3.996296 6.070322 5.412101 5.283113 3.385856 6.199132 7.237141 5.899878 7.441921 1.387980 2.349630 0.000000 6.204959 6.497612 5.185069 7.171002 6.981864 5.814758 3.904524 8.503695 9.115598 8.548124 9.012265 4.571731 5.243952 5.067541 6.207514 5.387150 6.057317 5.017766 6.568282 7.083248 6.822298 7.689413 2.442359 1.383991 2.752006 0.000000 5.660362 6.199072 4.376228 6.484571 6.034282 4.742074 2.864267 7.930058 8.395485 8.264659 8.378082 3.152336 3.330665 4.105190 4.357515 3.184744 4.987567 4.644050 5.090315 5.041705 6.080061 6.240018 2.355804 1.339966 3.584829 2.326028 0.000000 5.177529 5.189246 4.623636 6.212817 6.401633 5.513425 3.936144 7.320979 8.084310 7.115301 7.811277 4.927647 6.060051 5.070393 7.084226 6.467266 6.241949 4.412997 7.162097 8.213735 6.738687 8.338855 2.437190 2.741294 1.386993 2.393803 4.080759 0.000000 3.038660 2.917374 2.920151 4.131786 4.628761 4.004570 2.979382 5.131249 5.991624 4.937015 5.541936 4.097757 5.431079 4.132065 6.494628 5.968850 5.433110 3.234327 6.494512 7.730245 5.905390 7.723681 2.369069 3.593400 1.338796 4.089440 4.719100 2.317931 0.000000 6.220013 6.346753 5.438797 7.227555 7.230102 6.200518 4.430195 8.436524 9.131363 8.311349 8.951916 5.261348 6.173483 5.531921 7.144237 6.456405 6.587320 5.136490 7.326630 8.146296 7.164750 8.452121 2.823088 2.387386 2.394460 1.385864 3.592602 1.384331 3.589392 0.000000 7.436982 7.774936 6.336562 8.361093 8.060204 6.849632 4.960334 9.725378 10.285078 9.807916 10.245412 5.435347 5.847116 5.980409 6.685802 5.850940 6.806066 6.100679 7.126575 7.378377 7.590668 8.142491 3.650504 2.362755 4.082217 1.330232 2.684028 3.608505 5.419609 2.351327 0.000000 5.690392 5.518090 5.419693 6.691910 7.055837 6.345728 5.011144 7.609007 8.428090 7.224441 8.083909 6.015334 7.232314 5.983901 8.220050 7.706809 7.123949 5.099259 8.171182 9.401367 7.439395 9.311034 3.645394 4.072373 2.362274 3.608498 5.411837 1.331108 2.664209 2.349030 4.699892 0.000000 7.456562 7.521330 6.736060 8.451239 8.474140 7.479515 5.757234 9.605097 10.307786 9.395691 10.135920 6.540633 7.412004 6.734214 8.315925 7.681850 7.706351 6.286145 8.448263 9.279849 8.180939 9.505574 4.150243 3.603382 3.609150 2.352139 4.678005 2.351098 4.669012 1.327157 2.716882 2.713389 0.000000 3.198289 4.151309 1.911488 3.468790 2.693581 1.432089 1.780391 4.887952 5.136235 5.414697 5.447810 2.850797 3.257442 4.078974 4.617047 2.867709 5.240541 4.485040 5.457803 5.380838 6.402272 6.744923 2.898845 3.565816 3.905229 4.848135 3.451584 5.109039 4.156986 5.499280 5.731799 6.164427 6.783412 0.000000 3.650751 4.474520 2.281583 4.172841 3.548066 2.254467 1.397292 5.620969 5.960351 6.103165 6.117956 2.357512 2.742833 3.653972 4.129428 2.402722 4.795907 4.158558 4.983045 4.921658 5.989707 6.277911 2.332289 2.784968 3.545085 4.114594 2.559516 4.672877 4.053886 4.901131 4.940173 5.837191 6.185962 0.913871 0.000000 0.1730125 0.1288233 0.0970192 PT37.500S Thu Mar 4 11:16:41 2021 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] GINC-IRENE3542 ZOUBRITL 2021-03-04T00:00:00.000 0 MeQHBFC TS1 ESP 0 1 Version=ES64L-G16RevC.01 HF=-1762.5543845 RMSD=3.628e-09 RMSF=9.168e-07 Dipole=-1.1292066,2.7912474,-0.7670701 Quadrupole=-11.2602394,15.8598438,-4.5996043,17.1844395,-5.5239288,0.2232282 PG=C01 [X(C15H6B1F10N3)] NImag=0 0.00000006,-0.00000054,-0.00000035,-0.00000028,-0.00000002,-0.00000084,-0.00000023,-0.00000020,0.00000144,-0.00000104,-0.00000051,-0.00000025,-0.00000020,-0.00000071,-0.00000008,-0.00000056,-0.00000061,-0.00000041,0.00000132,-0.00000055,-0.00000011,-0.00000100,-0.00000100,-0.00000126,-0.00000112,-0.00000121,-0.00000072,-0.00000055,-0.00000064,-0.00000104,-0.00000128,-0.00000082,-0.00000101,0.00000030,0.00000094,0.00000027,0.00000126,0.00000202,-0.00000163,0.00000002,-0.00000030,0.00000134,-0.00000040,-0.00000024,0.00000053,-0.00000051,-0.00000136,0.00000257,-0.00000008,0.,-0.00000103,0.00000076,0.00000123,-0.00000289,-0.00000014,-0.00000002,0.00000052,0.00000012,-0.00000080,0.00000036,-0.00000036,0.00000059,-0.00000036,0.00000018,-0.00000012,-0.00000035,-0.00000068,-0.00000010,0.00000020,0.00000110,0.00000067,0.,-0.00000055,-0.00000040,0.00000081,0.00000018,0.00000088,0.00000123,-0.00000075,-0.00000079,0.00000195,0.00000036,0.00000127,-0.00000016,-0.00000022,0.00000055,-0.00000239,0.00000140,0.00000074,0.00000020,0.00000125,0.00000095,0.00000108,0.00000054,0.00000128,0.00000018,0.00000093,0.00000150,0.00000067,0.00000033,-0.00000100,-0.00000005,-0.00000017,-0.00000067,0.00000158 0 3.1314151674 1.6639007924 0.829797328 0 3.8412806402 2.3446541705 1.2668486238 0 3.0060069595 0.2993774503 0.8671607586 0 2.0892376553 2.0945151926 0.0765258477 0 1.3388849446 1.0899883601 -0.3489208788 0 1.8985934743 0.0204456339 0.1294585055 0 3.6568796918 -1.0730657991 1.3471799572 0 1.7361490977 3.4651699328 -0.2592662024 0 0.9066775297 3.429092291 -0.9612267419 0 1.4366912506 3.999501899 0.6419911526 0 2.5911479339 3.9579608735 -0.7202591151 0 5.020875204 -1.4809302341 0.5893381086 0 5.1436369406 -2.4628240646 -0.3812633333 0 6.187018942 -0.8028453603 0.91307375 0 6.3516410972 -2.766265034 -0.9922021253 0 4.0736347492 -3.1668220635 -0.7724411088 0 7.4116112328 -1.0727881014 0.3279421546 0 6.1415844461 0.1715549862 1.8363383095 0 7.4919481828 -2.0670690161 -0.6343109057 0 6.4250817639 -3.7185895874 -1.9185413536 0 8.5021956499 -0.3923775074 0.673075984 0 8.6551952849 -2.3446852574 -1.2116695766 0 3.6279487183 -1.4756718023 2.9039675252 0 3.6863440179 -2.811578749 3.2823209958 0 3.5962850008 -0.5594577051 3.9460990891 0 3.7002753631 -3.2302867903 4.6013810047 0 3.7212666046 -3.7602348287 2.3366251589 0 3.6151357939 -0.9364847331 5.280732182 0 3.5616403042 0.7555852041 3.6974309725 0 3.6649324829 -2.2802313832 5.609728253 0 3.7478746608 -4.5234118719 4.9097282314 0 3.5880788268 -0.0203253754 6.2460135284 0 3.6807092133 -2.6564151951 6.8823561064 0 2.1792974447 -1.3583763764 0.3957904399 0 2.7239757004 -1.9639900605 0.8101790941 Gaussian 16 GINC-IRENE3099 ZOUBRITL MeQHBFC init ES64L-G16RevC.01 3-Mar-2021 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 RwB97XD GenECP FOpt # opt=(ModRedundant) 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:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.4,28.2/rA:35nC3HC3NN2NB4CHHHC3C3C3C3FC3FC3FFFC3C3C3C3FC3FC3FFFHH/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;s6;s7;/rC:3.1793,1.6976,.825;3.9112,2.3734,1.2322;3.0808,.3254,.8884;2.1086,2.1377,.1195;1.3408,1.1632,-.2769;1.9428,.094,.186;3.6842,-1.098,1.3436;1.7577,3.5162,-.2002;.8888,3.4965,-.8527;1.5247,4.0475,.7213;2.5987,3.9871,-.706;5.0666,-1.4787,.5672;5.1451,-2.5048,-.365;6.263,-.8194,.8148;6.3248,-2.8643,-1.0013;4.0551,-3.2071,-.6995;7.4633,-1.1421,.2027;6.289,.2063,1.6874;7.4931,-2.1795,-.7138;6.3475,-3.8595,-1.8886;8.5807,-.4683,.4802;8.6317,-2.5088,-1.3182;3.6241,-1.4622,2.936;3.9202,-2.7631,3.3295;3.323,-.5978,3.9776;3.918,-3.1874,4.6479;4.2344,-3.681,2.4036;3.3047,-.9779,5.312;3.0241,.6938,3.7319;3.606,-2.2842,5.6509;4.2108,-4.4493,4.9633;3.0041,-.0971,6.2684;3.5959,-2.6695,6.9248;2.0742,-1.2161,.3114;2.6137,-1.8554,.6976; /ccc/products/gaussian-16-C.01/system/default/g16/g16 Output=MeQHBFC_TS1.log nprocshared=64 mem=30GB chk=MeQHBFC_TS1_init.chk # opt=(ModRedundant) wb97xd/genecp scrf=(solvent=toluene,pcm) nosymm p 1/6=300,18=120,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=7,11=2,16=1,17=8,25=1,30=1,70=2201,71=1,72=13,74=-58/1,2,3 4//1 5/5=2,7=300,38=5,53=13/2 6/28=1,96=20/1 7/30=1/1,2,3,16 1/6=300,18=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=300,18=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 init Add virtual bond connecting atoms H35 and H34 Dist= 1.74D+00. Add virtual bond connecting atoms H34 and N6 Dist= 2.50D+00. Add virtual bond connecting atoms H35 and B7 Dist= 2.76D+00. The following ModRedundant input section has been read: B 7 35 F B 34 35 F B 6 34 F 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 R36 R37 R38 1 1 1 3 3 4 4 5 6 7 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 34 2 3 4 6 7 5 8 6 34 12 23 35 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 35 1.0762 1.3771 1.3556 1.3572 1.6116 1.3024 1.458 1.3114 1.3227 1.6306 1.6346 1.4619 1.0868 1.0888 1.0885 1.3886 1.3883 1.3878 1.3391 1.3855 1.3469 1.3844 1.3334 1.3846 1.334 1.3306 1.391 1.3867 1.385 1.341 1.3875 1.3483 1.3854 1.3333 1.3829 1.3345 1.3309 0.9214 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|Frozen|estimate D2E/DX2|estimate D2E/DX2|Frozen|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|Frozen 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 A57 A58 A59 A60 A61 A62 A63 2 2 3 1 1 6 1 1 5 4 3 3 5 3 3 3 12 12 23 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 6 7 1 1 1 3 3 3 4 4 4 5 6 6 6 7 7 7 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 34 35 3 4 4 6 7 7 5 8 8 6 5 34 34 12 23 35 23 35 35 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 35 34 131.0583 122.0196 106.9172 101.8872 150.0283 108.0281 112.4005 127.6745 119.9215 103.4111 115.3791 92.0949 152.4488 112.8994 117.27 93.3643 116.2948 106.8222 106.7477 107.8708 109.0997 108.9601 110.2383 110.2783 110.3384 122.6905 122.3312 114.9606 123.1815 120.6159 116.2025 123.8634 119.5915 116.5425 119.6003 120.8548 119.5447 119.0486 121.0759 119.8752 119.3431 120.3525 120.303 118.4311 126.9305 114.6307 123.7394 119.6503 116.6098 123.6745 120.5575 115.768 119.3312 120.9825 119.6863 119.4474 120.7587 119.7936 119.1759 120.3983 120.4258 141.7394 104.7413 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 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 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 2 2 4 4 2 2 3 3 1 1 7 7 1 1 1 6 6 6 1 8 1 1 1 5 5 5 4 4 3 5 3 3 23 23 35 35 3 3 12 12 35 35 3 12 23 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 6 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 6 6 7 7 7 7 7 7 7 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 34 3 3 3 3 4 4 4 4 6 6 6 6 7 7 7 7 7 7 5 5 8 8 8 8 8 8 6 6 34 34 12 12 12 12 12 12 23 23 23 23 23 23 35 35 35 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 35 6 7 6 7 5 8 5 8 5 34 5 34 12 23 35 12 23 35 6 6 9 10 11 9 10 11 3 34 35 35 13 14 13 14 13 14 24 25 24 25 24 25 34 34 34 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 7 179.771 -3.7759 0.5849 177.038 -179.5818 -0.2719 -0.3057 179.0043 -0.737 177.1345 -178.8744 -1.003 -66.0273 73.3275 -175.8759 110.3226 -110.3226 0.474 -0.1365 -179.5063 174.9883 -65.2572 55.2652 -5.7478 114.0067 -125.4709 0.5651 -174.8322 2.4197 178.2593 -110.7012 70.9114 109.5245 -68.8628 -9.4996 172.1131 169.0677 -11.9996 -52.9447 125.988 66.1198 -114.9475 0.5592 -114.5906 120.3606 -177.9554 2.1874 0.5416 -179.3156 178.0522 -2.5655 -0.4508 178.9315 -0.2279 179.9123 179.6351 -0.2246 0.0436 179.8341 -179.356 0.4345 -0.2157 -179.785 179.6459 0.0766 0.3029 179.8724 -179.4901 0.0794 179.2301 -0.5121 0.1686 -179.5735 -179.3157 0.7136 -0.3482 179.6811 0.0234 -179.9972 179.7728 -0.2478 0.3328 -179.8703 -179.6952 0.1017 -0.0542 179.9152 179.9661 -0.0646 -0.1139 179.9168 -179.9128 0.1179 -2.1837 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 Berny optimization. local minimum Step number 12 out of a maximum of 210 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00224 0.00316 0.00417 0.00560 0.01095 0.01125 0.01375 0.01388 0.01637 0.01746 0.02191 0.02241 0.02254 0.02259 0.02269 0.02271 0.02276 0.02283 0.02285 0.02289 0.02291 0.02296 0.02300 0.02328 0.02342 0.02553 0.02843 0.03070 0.04688 0.05143 0.05670 0.07608 0.07874 0.12230 0.13218 0.15847 0.16011 0.16039 0.16133 0.16511 0.20199 0.21556 0.22001 0.23227 0.23657 0.24240 0.24876 0.24987 0.24997 0.24999 0.24999 0.25000 0.25000 0.25000 0.25000 0.25000 0.25001 0.25028 0.25148 0.25556 0.25964 0.28131 0.28620 0.33867 0.34953 0.34998 0.35207 0.36556 0.37678 0.42491 0.43714 0.43920 0.44131 0.44906 0.47002 0.47467 0.47953 0.47992 0.47998 0.48184 0.48273 0.49056 0.50475 0.53488 0.55373 0.55749 0.57449 0.57847 0.58482 0.58662 0.58746 0.58931 0.59301 0.59384 0.62232 0.65854 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 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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 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 2.03549 2.59376 2.56882 2.56783 3.01744 2.50576 2.74903 2.46174 2.49945 3.03539 3.02872 2.76251 2.05627 2.06114 2.06044 2.62473 2.62649 2.62836 2.52827 2.62094 2.54153 2.62270 2.51846 2.62534 2.51911 2.51437 2.63012 2.62747 2.62256 2.53080 2.62653 2.53361 2.62501 2.51800 2.62217 2.51946 2.51320 1.74116 2.31331 2.13278 1.83707 1.82993 2.56539 1.88678 1.95754 2.23301 2.09255 1.82377 1.97647 1.57481 2.73148 2.01404 2.07548 1.65488 2.00498 1.82357 1.81489 1.87822 1.91555 1.91160 1.91895 1.91922 1.91986 2.19316 2.06457 2.02534 2.13765 2.10433 2.04117 2.15230 2.07822 2.05267 2.08682 2.10619 2.09018 2.07472 2.11320 2.09527 2.08955 2.09741 2.09622 2.10822 2.15291 2.02105 2.14956 2.08513 2.04848 2.14404 2.10338 2.03571 2.07903 2.11129 2.09287 2.08397 2.10655 2.09266 2.08861 2.09707 2.09750 2.54552 1.76253 3.13648 -0.06773 0.00131 3.08028 -3.13626 -0.00901 -0.00026 3.12699 -0.00205 3.12011 -3.10776 0.01440 -1.20415 1.28442 -3.09840 1.87376 -1.92086 -0.02049 -0.00095 -3.12950 3.06277 -1.13255 0.97683 -0.09414 1.99372 -2.18008 0.00187 -3.09098 -0.00040 3.09640 -2.02090 1.13796 1.74709 -1.37723 -0.22968 2.92919 2.60352 -0.58834 -1.18786 1.90347 0.79400 -2.39786 0.01763 -2.03826 2.13652 -3.12463 0.02647 0.00003 -3.13205 3.12602 -0.01520 0.00004 -3.14118 0.00077 -3.13897 3.13317 -0.00656 -0.00091 3.14016 3.14032 -0.00180 -0.00163 -3.14112 3.13812 -0.00137 0.00169 3.14118 -3.13938 0.00011 3.11168 -0.03639 0.01672 -3.13135 -3.10541 0.02456 -0.01178 3.11819 -0.01138 3.13279 3.13656 -0.00246 0.00169 3.14096 -3.12870 0.01057 0.00024 -3.13861 3.13929 0.00044 0.00438 -3.13996 -3.13491 0.00394 -0.01471 0.00000 0.00028 0.00011 -0.00035 0.00280 -0.00021 0.00000 -0.00025 0.00341 -0.00001 -0.00001 -0.00980 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.01361 -0.00021 -0.00020 0.00041 -0.00099 -0.00145 0.00244 -0.00000 0.00000 -0.00000 -0.00058 0.00117 -0.00254 0.00137 -0.00057 -0.00060 0.00258 0.00069 -0.00081 -0.00107 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00302 0.00053 -0.00000 0.00005 0.00008 0.00013 0.00003 0.00003 -0.00004 -0.00004 -0.00010 -0.00006 -0.00002 0.00002 0.00019 -0.00027 -0.00011 0.00017 -0.00028 -0.00013 -0.00002 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00007 0.00014 -0.00006 -0.00009 -0.00109 -0.00109 -0.00019 -0.00019 0.00127 0.00127 0.00103 0.00103 0.00013 0.00013 -0.00117 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-0.00004 0.00008 0.00005 -0.00005 -0.00011 -0.00006 -0.00011 0.00007 -0.00001 0.00007 -0.00001 0.00004 -0.00001 0.00009 0.00004 -0.00007 -0.00004 0.00001 0.00005 -0.00003 -0.00002 0.00002 0.00003 0.00005 0.00003 0.00001 0.00000 -0.00003 -0.00005 0.00006 0.00003 0.00006 0.00008 -0.00003 -0.00002 -0.00008 -0.00004 -0.00005 -0.00001 0.00002 -0.00000 0.00001 -0.00001 0.00006 0.00003 0.00002 -0.00001 -0.00003 -0.00000 -0.00001 0.00002 0.00038 2.03550 2.59378 2.56879 2.56785 3.01745 2.50571 2.74903 2.46175 2.49945 3.03545 3.02868 2.76251 2.05627 2.06113 2.06044 2.62470 2.62651 2.62838 2.52829 2.62092 2.54153 2.62267 2.51848 2.62536 2.51910 2.51439 2.63011 2.62743 2.62254 2.53081 2.62652 2.53364 2.62502 2.51801 2.62216 2.51947 2.51321 1.74116 2.31331 2.13283 1.83703 1.82994 2.56543 1.88674 1.95761 2.23300 2.09249 1.82375 1.97646 1.57477 2.73153 2.01394 2.07552 1.65494 2.00501 1.82345 1.81499 1.87819 1.91552 1.91163 1.91897 1.91923 1.91985 2.19320 2.06453 2.02534 2.13764 2.10435 2.04115 2.15232 2.07821 2.05266 2.08682 2.10619 2.09017 2.07469 2.11323 2.09526 2.08955 2.09739 2.09624 2.10812 2.15293 2.02112 2.14951 2.08511 2.04854 2.14401 2.10338 2.03574 2.07901 2.11135 2.09282 2.08395 2.10659 2.09264 2.08865 2.09704 2.09750 2.54565 1.76241 3.13632 -0.06754 0.00118 3.08051 -3.13611 -0.00887 -0.00014 3.12710 -0.00194 3.12055 -3.10786 0.01463 -1.20481 1.28372 -3.09892 1.87346 -1.92119 -0.02065 -0.00100 -3.12954 3.06385 -1.13149 0.97788 -0.09307 1.99477 -2.17903 0.00183 -3.09183 -0.00088 3.09667 -2.02094 1.13792 1.74708 -1.37724 -0.22975 2.92911 2.60351 -0.58844 -1.18794 1.90330 0.79384 -2.39811 0.01759 -2.03818 2.13657 -3.12469 0.02636 -0.00002 -3.13216 3.12609 -0.01522 0.00012 -3.14119 0.00080 -3.13898 3.13326 -0.00652 -0.00098 3.14012 3.14033 -0.00175 -0.00166 -3.14114 3.13814 -0.00134 0.00173 3.14122 -3.13937 0.00011 3.11165 -0.03644 0.01678 -3.13132 -3.10535 0.02463 -0.01180 3.11818 -0.01145 3.13275 3.13651 -0.00247 0.00170 3.14095 -3.12870 0.01055 0.00030 -3.13858 3.13931 0.00043 0.00435 -3.13996 -3.13492 0.00396 -0.01433 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000025 0.000005 0.001335 0.000259 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.795364e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 1 3 3 4 4 5 6 7 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 34 2 3 4 6 7 5 8 6 34 12 23 35 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 35 1.0771 1.3726 1.3594 1.3588 1.5968 1.326 1.4547 1.3027 1.3227 1.6063 1.6027 1.4619 1.0881 1.0907 1.0903 1.3889 1.3899 1.3909 1.3379 1.3869 1.3449 1.3879 1.3327 1.3893 1.3331 1.3305 1.3918 1.3904 1.3878 1.3392 1.3899 1.3407 1.3891 1.3325 1.3876 1.3332 1.3299 0.9214 -DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = 0.0028|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0034|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0098|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0136 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 A57 A58 A59 A60 A61 A62 A63 2 2 3 1 1 6 1 1 5 4 3 3 5 3 3 3 12 12 23 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 6 7 1 1 1 3 3 3 4 4 4 5 6 6 6 7 7 7 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 34 35 3 4 4 6 7 7 5 8 8 6 5 34 34 12 23 35 23 35 35 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 35 34 132.5431 122.1994 105.2565 104.847 146.9863 108.1045 112.1587 127.9423 119.8941 104.4945 113.2432 90.2297 156.5022 115.3961 118.9164 94.8177 114.8769 104.483 103.9855 107.614 109.753 109.5265 109.9478 109.963 109.9997 125.6586 118.291 116.0436 122.4784 120.5691 116.9504 123.3175 119.0733 117.6091 119.5657 120.6758 119.7584 118.8724 121.0774 120.0502 119.7223 120.173 120.1046 120.7921 123.3527 115.7974 123.1609 119.469 117.3691 122.8447 120.5148 116.6374 119.1194 120.968 119.9124 119.4028 120.6966 119.9005 119.6686 120.1535 120.1777 145.8473 100.9853 -DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0004|-DE/DX = -0.001|-DE/DX = -0.0015|-DE/DX = 0.0024|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0006|-DE/DX = 0.0012|-DE/DX = -0.0025|-DE/DX = 0.0014|-DE/DX = -0.0006|-DE/DX = -0.0006|-DE/DX = 0.0026|-DE/DX = 0.0007|-DE/DX = -0.0008|-DE/DX = -0.0011|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.003|-DE/DX = 0.0005 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 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 2 2 4 4 2 2 3 3 1 1 7 7 1 1 1 6 6 6 1 8 1 1 1 5 5 5 4 4 3 5 3 3 23 23 35 35 3 3 12 12 35 35 3 12 23 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 3 3 3 3 4 4 4 4 4 4 4 4 5 5 6 6 7 7 7 7 7 7 7 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 6 6 7 7 7 7 7 7 5 5 8 8 8 8 8 8 6 6 34 34 12 12 12 12 12 12 23 23 23 23 23 23 35 35 35 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 34 5 34 12 23 35 12 23 35 6 6 9 10 11 9 10 11 3 34 35 35 13 14 13 14 13 14 24 25 24 25 24 25 34 34 34 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 33 179.7072 -3.8809 0.0752 176.4871 -179.6947 -0.5163 -0.0151 179.1633 -0.1175 178.7692 -178.0616 0.8251 -68.9926 73.592 -177.525 107.3584 -110.057 -1.174 -0.0543 -179.3069 175.4838 -64.8904 55.9683 -5.394 114.2318 -124.9095 0.107 -177.0998 -0.023 177.4107 -115.7892 65.2004 100.101 -78.9095 -13.1594 167.8302 149.1705 -33.7095 -68.0592 109.0608 45.4927 -137.3873 1.0101 -116.7837 122.4138 -179.0284 1.5167 0.0018 -179.4531 179.1076 -0.871 0.0025 -179.9761 0.0439 -179.8496 179.5174 -0.3761 -0.0519 179.9179 179.927 -0.1032 -0.0933 -179.973 179.8011 -0.0786 0.0967 179.9765 -179.8735 0.0063 178.286 -2.0848 0.9578 -179.413 -177.927 1.407 -0.6747 178.6593 -0.6518 179.4955 179.7117 -0.141 0.0966 179.9635 -179.2615 0.6054 0.0138 -179.8289 179.868 0.0254 0.2511 -179.9063 -179.6169 0.2257 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0011|-DE/DX = -0.0011|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0013|-DE/DX = 0.0013|-DE/DX = 0.001|-DE/DX = 0.001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0012|-DE/DX = -0.0012|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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. 34 1 No pseudopotential on this center. 35 1 No pseudopotential on this center. 35 35 35 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 0 0 422.97563199999973 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4D 0 4D+1 4D-1 4D+2 4D-2 19 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 20 F 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 21 F 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 22 F 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 23 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 24 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 25 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 26 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 27 F 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 28 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 29 F 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 30 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 31 F 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 32 F 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 33 F 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 34 H 1S 2S 3PX 3PY 3PZ 35 H 1S 2S 3PX 3PY 3PZ 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 1 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|2 H 1S|2S|3PX|3PY|3PZ|3 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|4 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|5 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|6 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|7 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|8 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|9 H 1S|2S|3PX|3PY|3PZ|10 H 1S|2S|3PX|3PY|3PZ|11 H 1S|2S|3PX|3PY|3PZ|12 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|13 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|14 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|15 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|16 F 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|17 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|18 F 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|19 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|20 F 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|21 F 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|22 F 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|23 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|24 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|25 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|26 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|27 F 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|28 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|29 F 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|30 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|31 F 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|32 F 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|33 F 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|34 H 1S|2S|3PX|3PY|3PZ|35 H 1S|2S|3PX|3PY|3PZ 1.99611 0.68485 0.66807 0.76516 0.64032 0.42967 0.22015 0.22210 0.31829 0.00673 0.00849 0.00916 0.01136 0.01330 0.52253 0.26204 0.00494 0.00397 0.00369 1.99679 0.68622 0.65810 0.78557 0.61144 0.49031 0.16379 0.12587 0.27187 0.00721 0.00917 0.00802 0.01448 0.00938 1.99700 0.78787 0.83039 0.81279 0.85872 0.73102 0.37084 0.30756 0.47826 0.01111 0.00771 0.01251 0.01698 0.01657 1.99731 0.84114 0.85871 0.67957 0.78843 0.83453 0.40258 0.14017 0.42743 0.00941 0.00923 0.01813 0.01113 0.02341 1.99734 0.80903 0.79189 0.86813 0.77510 0.83399 0.37276 0.40836 0.45734 0.00990 0.00750 0.01038 0.01509 0.01343 1.99680 0.54176 0.48529 0.48043 0.55423 0.29181 0.16183 0.11908 0.17566 0.01445 0.01580 0.01013 0.00994 0.01264 1.99622 0.66144 0.75076 0.60958 0.75179 0.57651 0.34721 0.15623 0.35027 0.00559 0.00750 0.00982 0.01041 0.00810 0.52239 0.27391 0.00544 0.00140 0.00427 0.52504 0.27837 0.00263 0.00280 0.00556 0.52521 0.28111 0.00491 0.00275 0.00336 1.99690 0.66946 0.75771 0.68451 0.64763 0.52615 0.19802 0.26797 0.36108 0.00600 0.00498 0.00564 0.00694 0.00811 1.99638 0.67245 0.63351 0.66897 0.69288 0.42176 0.07216 0.16226 0.28224 0.01057 0.01631 0.00938 0.01934 0.02237 1.99637 0.67239 0.78254 0.59914 0.61396 0.42577 0.13787 0.13943 0.25412 0.01246 0.01290 0.01531 0.02011 0.01609 1.99635 0.66939 0.78093 0.60756 0.63476 0.40994 0.15712 0.12711 0.25510 0.01352 0.01256 0.01475 0.01711 0.01770 1.99741 0.93250 1.03658 1.09121 1.17814 1.04549 0.62942 0.66212 0.71642 0.00230 0.00324 0.00206 0.00447 0.00624 1.99636 0.66887 0.64774 0.66970 0.70708 0.41063 0.05903 0.17281 0.30756 0.01052 0.01490 0.00993 0.02058 0.01982 1.99741 0.93180 1.19436 1.01861 1.09227 1.04820 0.71919 0.62500 0.66831 0.00336 0.00158 0.00628 0.00384 0.00284 1.99633 0.67113 0.61105 0.74117 0.66554 0.41153 0.04806 0.21304 0.27681 0.01231 0.01788 0.00854 0.01912 0.01901 1.99741 0.93257 1.19821 1.01613 1.09134 1.04505 0.71915 0.62050 0.66599 0.00352 0.00162 0.00645 0.00396 0.00293 1.99741 0.93248 1.02709 1.09492 1.18370 1.04505 0.62385 0.66532 0.71738 0.00227 0.00332 0.00194 0.00455 0.00634 1.99740 0.93297 0.98235 1.18502 1.13815 1.04457 0.59728 0.71421 0.69122 0.00271 0.00579 0.00115 0.00484 0.00413 1.99694 0.66826 0.58396 0.72815 0.77826 0.53387 0.44903 0.18714 0.18568 0.00537 0.00491 0.00983 0.00507 0.00628 1.99637 0.67323 0.63742 0.69499 0.66260 0.42242 0.39030 0.06971 0.05282 0.01828 0.01222 0.02624 0.00959 0.01148 1.99638 0.67293 0.63801 0.57547 0.77962 0.42781 0.39170 0.01948 0.11589 0.01806 0.00869 0.02086 0.01488 0.01498 1.99636 0.66895 0.66735 0.57732 0.78023 0.41058 0.41007 -0.00546 0.13441 0.01436 0.00810 0.02372 0.01336 0.01621 1.99741 0.93277 1.17800 1.06706 1.06008 1.04681 0.72120 0.64462 0.63888 0.00388 0.00256 0.00666 0.00271 0.00252 1.99635 0.66904 0.66842 0.67996 0.67633 0.41005 0.41128 0.07218 0.05771 0.01904 0.01225 0.02260 0.00963 0.01196 1.99741 0.93167 1.17922 0.93801 1.18948 1.04642 0.72258 0.57524 0.71518 0.00235 0.00029 0.00454 0.00608 0.00475 1.99633 0.67163 0.65355 0.77567 0.58780 0.41131 0.40058 0.12444 0.01020 0.02219 0.01617 0.02338 0.00614 0.00919 1.99741 0.93264 1.18421 0.93467 1.18674 1.04502 0.72132 0.57191 0.71160 0.00235 0.00032 0.00478 0.00617 0.00486 1.99741 0.93244 1.18456 1.06756 1.05362 1.04515 0.72194 0.64679 0.63813 0.00393 0.00270 0.00672 0.00263 0.00246 1.99741 0.93308 1.18272 1.18008 0.94272 1.04446 0.72021 0.70771 0.57364 0.00786 0.00473 0.00510 0.00049 0.00046 0.41463 0.26084 0.00864 0.01897 0.00518 0.54754 0.52618 0.00181 0.00537 0.00127 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 34 35 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 H H 0.006231 0.202833 0.161780 -0.239328 -0.041193 -0.370226 0.130138 -0.241438 0.192585 0.185599 0.182664 -0.141092 0.319429 0.301537 0.286084 -0.307598 0.284472 -0.313051 0.288465 -0.304829 -0.305616 -0.301798 -0.142758 0.322352 0.305233 0.284446 -0.305183 0.283197 -0.313221 0.291409 -0.304000 -0.306012 -0.300678 0.291745 -0.082178 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 102 103 104 105 106 107 108 109 110 111 O O O O O V V V V V -0.358687 -0.334661 -0.325564 -0.323431 -0.322692 0.035357 0.038351 0.052197 0.064635 0.065468 1.498051 1.783156 1.806443 2.012018 2.000159 1.703086 1.989168 1.780248 1.936963 1.945366 1.752773348047D+03 -2.9014 7.4224 -1.9803 8.2117 -184.1937 -149.5840 -173.4885 22.5088 -6.6808 2.3205 -15.1050 19.5048 -4.3998 22.5088 -6.6808 2.3205 -2281.1293 649.5524 -911.7535 -695.8685 254.2127 -265.2476 -745.1906 206.2335 -283.0726 -5.1715 -23521.8892 -4850.0359 -8802.4924 3296.1562 -2566.8771 3312.8308 1397.3554 -3195.1730 1478.2065 -4520.9734 -5091.3081 -2305.1301 288.0813 -936.4139 1088.5768 0 -1762.0323416 9.896E-9 0.002671 -11.2301929,14.5013209,-3.271128,16.7347197,-4.9670391,1.7252225 C01 [X(C15H6B1F10N3)] -1.1415044 2.9201869 -0.7791143 -0.000008379 0.000022865 0.000004090 0.000001885 -0.000003968 0.000004756 0.000011431 0.000012652 -0.000012199 0.000000797 -0.000051352 0.000016296 -0.000009867 0.000023422 -0.000022445 -0.000954176 0.006352222 -0.000854273 -0.007966817 -0.006446926 -0.004894648 -0.000003635 0.000004417 -0.000004681 -0.000003735 -0.000003472 0.000004993 0.000008468 0.000000122 0.000001552 -0.000000378 -0.000001343 -0.000005985 -0.000001629 0.000002432 0.000000716 -0.000013805 0.000014394 0.000017790 0.000014287 -0.000004495 -0.000007508 0.000018203 0.000006652 -0.000003052 -0.000002799 -0.000011389 -0.000004778 -0.000002780 0.000017850 0.000013267 -0.000005554 -0.000001797 0.000000719 -0.000009911 -0.000017857 -0.000007508 -0.000002643 -0.000005461 -0.000002285 -0.000003499 -0.000005239 -0.000003081 0.000003058 -0.000000540 -0.000001229 0.000004172 -0.000008943 0.000006370 0.000005917 -0.000011383 -0.000010682 -0.000003327 0.000001670 -0.000008503 -0.000002154 -0.000000494 -0.000008395 -0.000002711 0.000008219 0.000002506 0.000001071 0.000011197 0.000000013 0.000003811 0.000004869 0.000002103 0.000002162 0.000006283 -0.000010476 -0.000000102 0.000000075 0.000010230 0.000000458 -0.000003126 0.000004259 0.000000372 -0.000003012 0.000005850 -0.008356022 0.004799646 -0.005709839 0.017277829 -0.004708189 0.011476055 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:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.4,28.2/rA:35nC3HC3NN2NB4CHHHC3C3C3C3FC3FC3FFFC3C3C3C3FC3FC3FFFHH/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;s6;s7;/rC:3.1428,1.6728,.8666;3.8489,2.3555,1.309;3.0436,.3039,.8777;2.0842,2.1023,.1299;1.342,1.0966,-.3127;1.9332,.0294,.1441;3.6945,-1.0821,1.3302;1.708,3.4727,-.181;.8562,3.435,-.8571;1.4328,3.9964,.7353;2.5441,3.9797,-.6635;5.056,-1.482,.5776;5.2295,-2.5824,-.252;6.1763,-.683,.7738;6.447,-2.8776,-.8562;4.208,-3.4063,-.5119;7.4079,-.9415,.1908;6.0768,.3986,1.5669;7.5406,-2.053,-.632;6.5725,-3.9418,-1.6485;8.4533,-.1436,.4087;8.7109,-2.3238,-1.2042;3.6309,-1.5001,2.8761;3.5689,-2.8392,3.2502;3.6915,-.5827,3.9192;3.5469,-3.2576,4.5733;3.5201,-3.786,2.3042;3.6775,-.96,5.2568;3.781,.7309,3.6661;3.602,-2.3063,5.584;3.477,-4.5519,4.882;3.7383,-.0435,6.2232;3.5857,-2.6846,6.859;2.1322,-1.2666,.318;2.67,-1.9112,.6976; Gaussian 16 GINC-IRENE3099 ZOUBRITL MeQHBFC rough ES64L-G16RevC.01 3-Mar-2021 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 RwB97XD GenECP FTS # opt=(NoFreeze,TS,NoEigenTest,CalcFC) freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosymm pop=(regular,orbitals=20) 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 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:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.4,28.2/rA:35nC3HC3NN2NB4CHHHC3C3C3C3FC3FC3FFFC3C3C3C3FC3FC3FFFHH/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;s6;s7;/rC:3.1428,1.6728,.8666;3.8489,2.3555,1.309;3.0436,.3039,.8777;2.0842,2.1023,.1299;1.342,1.0966,-.3127;1.9332,.0294,.1441;3.6945,-1.0821,1.3302;1.708,3.4727,-.181;.8562,3.435,-.8571;1.4328,3.9964,.7353;2.5441,3.9797,-.6635;5.056,-1.482,.5776;5.2295,-2.5824,-.252;6.1763,-.683,.7738;6.447,-2.8776,-.8562;4.208,-3.4063,-.5119;7.4079,-.9415,.1908;6.0768,.3986,1.5669;7.5406,-2.053,-.632;6.5725,-3.9418,-1.6485;8.4533,-.1436,.4087;8.7109,-2.3238,-1.2042;3.6309,-1.5001,2.8761;3.5689,-2.8392,3.2502;3.6915,-.5827,3.9192;3.5469,-3.2576,4.5733;3.5201,-3.786,2.3042;3.6775,-.96,5.2568;3.781,.7309,3.6661;3.602,-2.3063,5.584;3.477,-4.5519,4.882;3.7383,-.0435,6.2232;3.5857,-2.6846,6.859;2.1322,-1.2666,.318;2.67,-1.9112,.6976; nprocshared=64 mem=30GB oldchk=MeQHBFC_TS1_init.chk chk=MeQHBFC_TS1_rough.chk # opt=(NoFreeze,TS,NoEigenTest,CalcFC) freq wb97xd/genecp scrf=(solven 1/5=1,6=300,10=4,11=1,18=20,26=3,29=2002,38=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=2,72=13,74=-58,116=-2,140=1/1,2,3 4/5=101/1 5/5=2,7=300,38=6,53=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 1/5=1,6=300,10=4,11=1,18=20,26=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 1/5=1,6=300,11=1,18=20,26=3/3(-5) 2/9=110,15=1/2 6/19=2,28=1,96=20/1 99/9=1/99 MeQHBFC rough Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "MeQHBFC_TS1_rough.chk" 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 R36 R37 R38 1 1 1 3 3 4 4 5 6 7 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 34 2 3 4 6 7 5 8 6 34 12 23 35 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 35 1.0771 1.3726 1.3594 1.3588 1.5968 1.326 1.4547 1.3027 1.3227 1.6063 1.6027 1.4619 1.0881 1.0907 1.0903 1.3889 1.3899 1.3909 1.3379 1.3869 1.3449 1.3879 1.3327 1.3893 1.3331 1.3305 1.3918 1.3904 1.3878 1.3392 1.3899 1.3407 1.3891 1.3325 1.3876 1.3332 1.3299 0.9214 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A57 A58 A59 A60 A61 A62 A63 2 2 3 1 1 6 1 1 5 4 3 3 5 3 3 3 12 12 23 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 6 7 1 1 1 3 3 3 4 4 4 5 6 6 6 7 7 7 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 34 35 3 4 4 6 7 7 5 8 8 6 5 34 34 12 23 35 23 35 35 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 35 34 132.5431 122.1994 105.2565 104.847 146.9863 108.1045 112.1587 127.9423 119.8941 104.4945 113.2432 90.2297 156.5022 115.3961 118.9164 94.8177 114.8769 104.483 103.9855 107.614 109.753 109.5265 109.9478 109.963 109.9997 125.6586 118.291 116.0436 122.4784 120.5691 116.9504 123.3175 119.0733 117.6091 119.5657 120.6758 119.7584 118.8724 121.0774 120.0502 119.7223 120.173 120.1046 120.7921 123.3527 115.7974 123.1609 119.469 117.3691 122.8447 120.5148 116.6374 119.1194 120.968 119.9124 119.4028 120.6966 119.9005 119.6686 120.1535 120.1777 145.8473 100.9853 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 2 2 4 4 2 2 3 3 1 1 7 7 1 1 1 6 6 6 1 8 1 1 1 5 5 5 4 4 3 5 3 3 23 23 35 35 3 3 12 12 35 35 3 12 23 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 6 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 6 6 7 7 7 7 7 7 7 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 34 3 3 3 3 4 4 4 4 6 6 6 6 7 7 7 7 7 7 5 5 8 8 8 8 8 8 6 6 34 34 12 12 12 12 12 12 23 23 23 23 23 23 35 35 35 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 35 6 7 6 7 5 8 5 8 5 34 5 34 12 23 35 12 23 35 6 6 9 10 11 9 10 11 3 34 35 35 13 14 13 14 13 14 24 25 24 25 24 25 34 34 34 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 7 179.7072 -3.8809 0.0752 176.4871 -179.6947 -0.5163 -0.0151 179.1633 -0.1175 178.7692 -178.0616 0.8251 -68.9926 73.592 -177.525 107.3584 -110.057 -1.174 -0.0543 -179.3069 175.4838 -64.8904 55.9683 -5.394 114.2318 -124.9095 0.107 -177.0998 -0.023 177.4107 -115.7892 65.2004 100.101 -78.9095 -13.1594 167.8302 149.1705 -33.7095 -68.0592 109.0608 45.4927 -137.3873 1.0101 -116.7837 122.4138 -179.0284 1.5167 0.0018 -179.4531 179.1076 -0.871 0.0025 -179.9761 0.0439 -179.8496 179.5174 -0.3761 -0.0519 179.9179 179.927 -0.1032 -0.0933 -179.973 179.8011 -0.0786 0.0967 179.9765 -179.8735 0.0063 178.286 -2.0848 0.9578 -179.413 -177.927 1.407 -0.6747 178.6593 -0.6518 179.4955 179.7117 -0.141 0.0966 179.9635 -179.2615 0.6054 0.0138 -179.8289 179.868 0.0254 0.2511 -179.9063 -179.6169 0.2257 -0.8427 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. saddle point Step number 9 out of a maximum of 210 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.03314 0.00037 0.00214 0.00250 0.00387 0.00520 0.00890 0.01027 0.01105 0.01124 0.01603 0.01745 0.01759 0.02102 0.02115 0.02209 0.02405 0.02423 0.02590 0.02595 0.02653 0.02686 0.02836 0.02865 0.02972 0.03253 0.03324 0.03392 0.03442 0.04418 0.04894 0.05289 0.05503 0.06112 0.06145 0.07572 0.08207 0.10346 0.11673 0.13708 0.14432 0.14445 0.14589 0.15170 0.16166 0.16345 0.16881 0.18082 0.18190 0.18226 0.18297 0.19219 0.19939 0.20073 0.20967 0.21025 0.21196 0.21311 0.21832 0.22160 0.22487 0.23671 0.23753 0.24122 0.24668 0.26130 0.26594 0.33313 0.33572 0.34380 0.35252 0.35537 0.36292 0.37836 0.38309 0.38919 0.39048 0.40331 0.40846 0.41117 0.44703 0.45071 0.46889 0.47051 0.47079 0.47169 0.47421 0.49150 0.49328 0.49639 0.49728 0.49978 0.50096 0.50160 0.50524 0.51315 0.55708 0.55807 0.58972 2.871427401e-11 0.00000000e+00 Linear search 1 2 0.00024969 0.00000010 0.00000010 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 R36 R37 R38 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 A57 A58 A59 A60 A61 A62 A63 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 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 2.03548 2.59383 2.56678 2.57054 3.01334 2.50950 2.74783 2.46036 2.67723 3.03913 3.03391 2.63617 2.05641 2.06124 2.06076 2.62406 2.62613 2.62770 2.53059 2.62110 2.54035 2.62278 2.51797 2.62563 2.51865 2.51397 2.62951 2.62732 2.62217 2.53293 2.62668 2.53250 2.62501 2.51757 2.62235 2.51897 2.51284 1.73363 2.31479 2.13413 1.83425 1.83728 2.55010 1.89474 1.95589 2.23431 2.09293 1.83010 1.96726 1.51075 2.80467 2.01424 2.07435 1.72429 1.99883 1.79444 1.78583 1.87761 1.91636 1.91356 1.91820 1.91851 1.91919 2.18892 2.06858 2.02557 2.13933 2.10076 2.04306 2.15085 2.07928 2.05306 2.08516 2.10690 2.09112 2.07566 2.11272 2.09481 2.08980 2.09732 2.09607 2.10868 2.15207 2.02125 2.15076 2.08294 2.04947 2.14296 2.10412 2.03606 2.07783 2.11184 2.09351 2.08463 2.10624 2.09232 2.08884 2.09695 2.09740 2.56668 1.72803 3.13726 -0.06544 0.00174 3.08224 -3.13692 -0.00692 -0.00062 3.12938 -0.00244 3.12015 -3.10811 0.01448 -1.20254 1.27311 -3.10111 1.87688 -1.93066 -0.02170 -0.00083 -3.13189 3.08668 -1.10945 1.00085 -0.06731 2.01974 -2.15314 0.00204 -3.08213 -0.00252 3.08601 -2.02204 1.13652 1.75654 -1.36809 -0.16575 2.99281 2.58170 -0.61432 -1.22023 1.86693 0.70725 -2.48877 0.01713 -2.05481 2.15076 -3.12577 0.02518 -0.00078 -3.13301 3.12681 -0.01411 0.00061 -3.14031 0.00138 -3.13876 3.13391 -0.00624 -0.00104 3.14019 3.13989 -0.00207 -0.00177 -3.14135 3.13839 -0.00119 0.00160 3.14118 -3.13964 -0.00006 3.10744 -0.04097 0.01637 -3.13204 -3.10103 0.02920 -0.01136 3.11887 -0.01129 3.13274 3.13700 -0.00216 0.00148 3.14103 -3.12915 0.01039 0.00038 -3.13870 3.13956 0.00048 0.00429 -3.13981 -3.13527 0.00381 -0.01264 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -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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-0.00000 0.00000 -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 -0.00001 0.00002 -0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00002 0.00003 -0.00001 0.00001 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 0.00001 -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 -0.00001 0.00008 0.00001 0.00011 0.00001 0.00010 -0.00001 0.00008 -0.00001 0.00006 -0.00007 0.00001 -0.00010 -0.00009 -0.00010 -0.00000 0.00000 -0.00001 0.00000 -0.00008 0.00090 0.00086 0.00088 0.00100 0.00096 0.00098 0.00001 -0.00022 -0.00001 0.00020 -0.00007 -0.00006 -0.00006 -0.00005 -0.00006 -0.00005 -0.00014 -0.00014 -0.00013 -0.00013 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-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 0.00001 -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 -0.00001 0.00008 0.00001 0.00011 0.00001 0.00010 -0.00001 0.00008 -0.00001 0.00006 -0.00007 0.00001 -0.00010 -0.00009 -0.00010 -0.00000 0.00000 -0.00001 0.00000 -0.00008 0.00090 0.00086 0.00088 0.00100 0.00096 0.00098 0.00001 -0.00022 -0.00001 0.00020 -0.00007 -0.00006 -0.00006 -0.00005 -0.00006 -0.00005 -0.00014 -0.00014 -0.00013 -0.00013 -0.00013 -0.00013 0.00000 -0.00002 -0.00002 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 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 -0.00001 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 2.03548 2.59383 2.56678 2.57055 3.01333 2.50950 2.74783 2.46036 2.67721 3.03913 3.03391 2.63618 2.05641 2.06124 2.06077 2.62406 2.62613 2.62770 2.53059 2.62110 2.54035 2.62278 2.51797 2.62563 2.51865 2.51397 2.62951 2.62732 2.62217 2.53293 2.62668 2.53250 2.62501 2.51757 2.62235 2.51897 2.51284 1.73364 2.31480 2.13412 1.83425 1.83728 2.55010 1.89474 1.95589 2.23430 2.09294 1.83010 1.96726 1.51076 2.80467 2.01426 2.07433 1.72429 1.99883 1.79444 1.78583 1.87759 1.91634 1.91359 1.91818 1.91851 1.91920 2.18891 2.06858 2.02557 2.13933 2.10076 2.04306 2.15085 2.07928 2.05306 2.08516 2.10690 2.09112 2.07566 2.11272 2.09481 2.08980 2.09732 2.09607 2.10869 2.15206 2.02125 2.15076 2.08294 2.04947 2.14296 2.10412 2.03606 2.07783 2.11184 2.09351 2.08463 2.10624 2.09232 2.08884 2.09695 2.09740 2.56669 1.72803 3.13725 -0.06535 0.00176 3.08234 -3.13691 -0.00682 -0.00063 3.12946 -0.00245 3.12021 -3.10818 0.01449 -1.20263 1.27302 -3.10121 1.87687 -1.93066 -0.02171 -0.00083 -3.13196 3.08758 -1.10859 1.00173 -0.06631 2.02070 -2.15216 0.00204 -3.08236 -0.00253 3.08621 -2.02211 1.13647 1.75648 -1.36814 -0.16582 2.99276 2.58156 -0.61446 -1.22035 1.86680 0.70713 -2.48890 0.01714 -2.05483 2.15074 -3.12577 0.02518 -0.00078 -3.13302 3.12680 -0.01411 0.00062 -3.14030 0.00139 -3.13876 3.13392 -0.00623 -0.00104 3.14019 3.13988 -0.00207 -0.00177 -3.14135 3.13839 -0.00118 0.00160 3.14118 -3.13964 -0.00006 3.10743 -0.04097 0.01637 -3.13203 -3.10103 0.02919 -0.01136 3.11886 -0.01129 3.13274 3.13699 -0.00216 0.00149 3.14103 -3.12915 0.01040 0.00038 -3.13870 3.13956 0.00048 0.00429 -3.13981 -3.13527 0.00381 -0.01263 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000003 0.000000 0.001633 0.000250 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.344698e-09 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 R36 R37 R38 1 1 1 3 3 4 4 5 6 7 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 34 2 3 4 6 7 5 8 6 34 12 23 35 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 35 1.0771 1.3726 1.3583 1.3603 1.5946 1.328 1.4541 1.302 1.4167 1.6082 1.6055 1.395 1.0882 1.0908 1.0905 1.3886 1.3897 1.3905 1.3391 1.387 1.3443 1.3879 1.3325 1.3894 1.3328 1.3303 1.3915 1.3903 1.3876 1.3404 1.39 1.3401 1.3891 1.3322 1.3877 1.333 1.3297 0.9174 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A57 A58 A59 A60 A61 A62 A63 2 2 3 1 1 6 1 1 5 4 3 3 5 3 3 3 12 12 23 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 6 7 1 1 1 3 3 3 4 4 4 5 6 6 6 7 7 7 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 34 35 3 4 4 6 7 7 5 8 8 6 5 34 34 12 23 35 23 35 35 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 35 34 132.628 122.2765 105.0946 105.2685 146.11 108.5608 112.0641 128.0168 119.9159 104.8571 112.7155 86.5598 160.6959 115.4074 118.8514 98.7948 114.5245 102.8137 102.3207 107.5789 109.7991 109.6388 109.9046 109.9223 109.9615 125.4159 118.5208 116.0568 122.5744 120.3647 117.0589 123.2345 119.1337 117.6318 119.4711 120.7166 119.8122 118.9265 121.0497 120.0238 119.7366 120.1676 120.0957 120.8185 123.3046 115.8092 123.2295 119.3436 117.4258 122.7823 120.5572 116.6575 119.051 120.9995 119.9493 119.4404 120.6785 119.881 119.6817 120.1462 120.1719 147.0602 99.0091 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 2 2 4 4 2 2 3 3 1 1 7 7 1 1 1 6 6 6 1 8 1 1 1 5 5 5 4 4 3 5 3 3 23 23 35 35 3 3 12 12 35 35 3 12 23 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 3 3 3 3 4 4 4 4 4 4 4 4 5 5 6 6 7 7 7 7 7 7 7 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 6 6 7 7 7 7 7 7 5 5 8 8 8 8 8 8 6 6 34 34 12 12 12 12 12 12 23 23 23 23 23 23 35 35 35 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 34 5 34 12 23 35 12 23 35 6 6 9 10 11 9 10 11 3 34 35 35 13 14 13 14 13 14 24 25 24 25 24 25 34 34 34 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 33 179.7516 -3.7492 0.1 176.5991 -179.7321 -0.3967 -0.0353 179.3002 -0.1398 178.7712 -178.0815 0.8295 -68.9003 72.944 -177.6805 107.5371 -110.6186 -1.2432 -0.0478 -179.4438 176.8539 -63.567 57.3445 -3.8567 115.7224 -123.3661 0.1168 -176.5933 -0.1445 176.8156 -115.8543 65.118 100.6422 -78.3855 -9.4971 171.4752 147.9206 -35.198 -69.914 106.9674 40.5226 -142.596 0.9817 -117.732 123.2296 -179.0935 1.4426 -0.0445 -179.5083 179.1529 -0.8085 0.0349 -179.9265 0.0793 -179.8378 179.5599 -0.3573 -0.0597 179.9197 179.9023 -0.1184 -0.1015 -179.9859 179.8164 -0.068 0.0917 179.9761 -179.8879 -0.0035 178.043 -2.3475 0.9381 -179.4525 -177.6758 1.6728 -0.6507 178.6978 -0.647 179.4927 179.7366 -0.1237 0.085 179.9678 -179.2873 0.5955 0.022 -179.8342 179.8838 0.0276 0.2458 -179.898 -179.638 0.2182 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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. 34 1 No pseudopotential on this center. 35 1 No pseudopotential on this center. 35 35 35 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0.182664 -0.141093 0.319429 0.301537 0.286084 -0.307598 0.284473 -0.313051 0.288465 -0.304829 -0.305616 -0.301798 -0.142758 0.322352 0.305232 0.284446 -0.305183 0.283197 -0.313220 0.291409 -0.304000 -0.306012 -0.300678 0.291745 -0.082178 -0.00000 -2.9014 7.4224 -1.9803 8.2117 -184.1937 -149.5839 -173.4885 22.5088 -6.6808 2.3205 -15.1050 19.5048 -4.3998 22.5088 -6.6808 2.3205 -2281.1292 649.5524 -911.7536 -695.8684 254.2128 -265.2476 -745.1906 206.2336 -283.0726 -5.1715 -23521.8880 -4850.0355 -8802.4923 3296.1568 -2566.8773 3312.8305 1397.3554 -3195.1732 1478.2067 -4520.9733 -5091.3082 -2305.1300 288.0816 -936.4139 1088.5770 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111111111111 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 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 102 vectors produced by pass 0 Test12= 3.50D-14 1.00D-09 XBig12= 9.53D-02 7.66D-02. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 3.50D-14 1.00D-09 XBig12= 1.65D-02 2.79D-02. 102 vectors produced by pass 2 Test12= 3.50D-14 1.00D-09 XBig12= 5.45D-04 2.94D-03. 102 vectors produced by pass 3 Test12= 3.50D-14 1.00D-09 XBig12= 9.79D-06 3.92D-04. 102 vectors produced by pass 4 Test12= 3.50D-14 1.00D-09 XBig12= 9.92D-08 3.82D-05. 102 vectors produced by pass 5 Test12= 3.50D-14 1.00D-09 XBig12= 6.19D-10 2.65D-06. 102 vectors produced by pass 6 Test12= 3.50D-14 1.00D-09 XBig12= 3.29D-12 1.55D-07. 57 vectors produced by pass 7 Test12= 3.50D-14 1.00D-09 XBig12= 1.62D-14 8.83D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 771 with 108 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 194.787 7.428 251.018 7.523 21.249 207.125 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 6 1 6 7 7 7 5 6 1 1 1 6 6 6 6 9 6 9 6 9 9 9 6 6 6 6 9 6 9 6 9 9 9 1 1 -0.000008476 0.000022920 0.000004027 0.000001859 -0.000004005 0.000004740 0.000011538 0.000012665 -0.000012118 0.000000830 -0.000051406 0.000016340 -0.000009879 0.000023739 -0.000022509 -0.000954172 0.006352037 -0.000854249 -0.007966894 -0.006446909 -0.004894605 -0.000003619 0.000004336 -0.000004667 -0.000003733 -0.000003463 0.000004990 0.000008467 0.000000122 0.000001537 -0.000000389 -0.000001343 -0.000005977 -0.000001662 0.000002413 0.000000704 -0.000013986 0.000014250 0.000017748 0.000014494 -0.000004437 -0.000007547 0.000018136 0.000006606 -0.000003054 -0.000002691 -0.000011302 -0.000004748 -0.000002822 0.000017920 0.000013326 -0.000005567 -0.000001809 0.000000712 -0.000009834 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1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|25 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|26 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|27 F 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|28 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|29 F 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|30 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|31 F 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|32 F 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|33 F 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|34 H 1S|2S|3PX|3PY|3PZ|35 H 1S|2S|3PX|3PY|3PZ 1.99611 0.68478 0.66839 0.76437 0.64081 0.42762 0.22233 0.22072 0.31868 0.00674 0.00844 0.00936 0.01122 0.01338 0.52269 0.26432 0.00496 0.00390 0.00374 1.99679 0.68502 0.65908 0.78317 0.61535 0.48512 0.16542 0.13041 0.27329 0.00718 0.00904 0.00807 0.01423 0.00960 1.99700 0.78729 0.83121 0.81237 0.85938 0.73148 0.37245 0.30869 0.47798 0.01116 0.00765 0.01246 0.01688 0.01644 1.99731 0.84130 0.85669 0.68090 0.78826 0.83361 0.40568 0.14389 0.42959 0.00939 0.00917 0.01815 0.01126 0.02331 1.99739 0.80784 0.78693 0.86904 0.76566 0.84931 0.37231 0.42229 0.45196 0.00965 0.00748 0.01064 0.01434 0.01342 1.99680 0.54345 0.49173 0.49304 0.55551 0.29042 0.15992 0.12323 0.18046 0.01427 0.01647 0.01083 0.00923 0.01393 1.99622 0.66128 0.75075 0.60987 0.75139 0.57532 0.34824 0.15628 0.34976 0.00560 0.00742 0.00996 0.01064 0.00795 0.52248 0.27524 0.00553 0.00140 0.00418 0.52531 0.28043 0.00258 0.00281 0.00559 0.52544 0.28253 0.00489 0.00270 0.00342 1.99691 0.66959 0.75746 0.68483 0.64736 0.52037 0.19962 0.26627 0.36007 0.00599 0.00499 0.00565 0.00691 0.00815 1.99638 0.67251 0.63384 0.66850 0.69344 0.42107 0.07251 0.16250 0.28342 0.01057 0.01622 0.00935 0.01923 0.02232 1.99637 0.67243 0.78235 0.59965 0.61404 0.42656 0.13852 0.13897 0.25370 0.01251 0.01289 0.01534 0.02012 0.01612 1.99636 0.66938 0.78074 0.60812 0.63460 0.40923 0.15667 0.12679 0.25464 0.01354 0.01260 0.01474 0.01713 0.01773 1.99741 0.93237 1.03654 1.09124 1.17805 1.04585 0.63046 0.66254 0.71664 0.00230 0.00321 0.00209 0.00444 0.00622 1.99636 0.66900 0.64886 0.66914 0.70635 0.41036 0.05921 0.17213 0.30753 0.01052 0.01490 0.00996 0.02059 0.01983 1.99741 0.93190 1.19431 1.01893 1.09200 1.04824 0.71868 0.62462 0.66788 0.00337 0.00160 0.00629 0.00384 0.00285 1.99633 0.67120 0.61024 0.74140 0.66609 0.41131 0.04716 0.21279 0.27765 0.01227 0.01791 0.00848 0.01915 0.01908 1.99741 0.93263 1.19800 1.01634 1.09129 1.04503 0.71888 0.62042 0.66574 0.00353 0.00163 0.00645 0.00395 0.00294 1.99741 0.93254 1.02815 1.09428 1.18325 1.04501 0.62420 0.66475 0.71701 0.00228 0.00332 0.00196 0.00454 0.00634 1.99741 0.93303 0.98098 1.18541 1.13911 1.04455 0.59628 0.71428 0.69161 0.00270 0.00578 0.00112 0.00489 0.00414 1.99695 0.66814 0.58521 0.72791 0.77680 0.52968 0.44918 0.18557 0.18912 0.00536 0.00488 0.00985 0.00510 0.00631 1.99637 0.67323 0.63860 0.69383 0.66280 0.42190 0.39112 0.07003 0.05283 0.01817 0.01222 0.02611 0.00957 0.01146 1.99638 0.67299 0.63785 0.57638 0.77913 0.42863 0.38969 0.02042 0.11606 0.01808 0.00871 0.02089 0.01490 0.01503 1.99636 0.66894 0.66714 0.57815 0.77977 0.40999 0.40815 -0.00444 0.13406 0.01438 0.00816 0.02369 0.01340 0.01620 1.99741 0.93268 1.17779 1.06726 1.05994 1.04716 0.72086 0.64515 0.63999 0.00384 0.00254 0.00664 0.00273 0.00255 1.99635 0.66915 0.66779 0.67963 0.67717 0.40996 0.40958 0.07300 0.05811 0.01903 0.01226 0.02257 0.00970 0.01197 1.99741 0.93176 1.17854 0.93891 1.18925 1.04652 0.72174 0.57516 0.71464 0.00235 0.00031 0.00455 0.00606 0.00477 1.99633 0.67169 0.65379 0.77564 0.58759 0.41110 0.39947 0.12531 0.01014 0.02221 0.01622 0.02339 0.00616 0.00913 1.99741 0.93270 1.18367 0.93552 1.18639 1.04500 0.72083 0.57220 0.71127 0.00235 0.00034 0.00479 0.00615 0.00487 1.99741 0.93251 1.18381 1.06737 1.05452 1.04510 0.72134 0.64647 0.63840 0.00391 0.00271 0.00671 0.00265 0.00248 1.99741 0.93313 1.18277 1.18050 0.94222 1.04444 0.72008 0.70784 0.57314 0.00789 0.00474 0.00510 0.00048 0.00046 0.40502 0.28025 0.00889 0.01496 0.00505 0.54911 0.47416 0.00205 0.00611 0.00155 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 34 35 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 H H 0.007068 0.200393 0.158235 -0.242456 -0.048512 -0.378230 0.100727 -0.240662 0.191180 0.183273 0.181023 -0.134176 0.318147 0.300431 0.287730 -0.309376 0.285257 -0.311902 0.288936 -0.304230 -0.305045 -0.301273 -0.140048 0.321752 0.304862 0.286067 -0.306533 0.283728 -0.311980 0.291808 -0.303476 -0.305377 -0.300191 0.285830 -0.032982 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 102 103 104 105 106 107 108 109 110 111 O O O O O V V V V V -0.355434 -0.336438 -0.326565 -0.324574 -0.323930 0.035308 0.042596 0.052011 0.063598 0.064248 1.494385 1.787487 1.808225 2.015105 1.997064 1.681430 1.975032 1.813266 1.938123 1.943979 1.752761907138D+03 -2.5907 6.8588 -1.7359 7.5345 -182.4080 -148.9686 -172.8172 20.7087 -6.1773 1.9775 -14.3434 19.0960 -4.7526 20.7087 -6.1773 1.9775 -2268.0922 643.1002 -906.0800 -691.9834 246.7549 -264.1527 -742.4392 204.2488 -281.3420 -6.5896 -23408.9439 -4831.3724 -8749.3490 3244.9176 -2568.5632 3275.5060 1390.4046 -3184.0582 1468.8408 -4498.0670 -5075.2114 -2293.1720 281.9645 -930.7750 1074.9519 0 -1762.0335229 8.554E-9 8.086E-7 -10.6639496,14.1973907,-3.5334411,15.3964158,-4.5926638,1.470254 C01 [X(C15H6B1F10N3)] -1.0192676 2.6984529 -0.6829466 -0.000000146 -0.000000416 -0.000001806 -0.000000464 0.000000151 -0.000000613 -0.000000840 0.000000171 0.000001980 -0.000001763 -0.000000167 -0.000001988 -0.000000385 -0.000001558 0.000000372 0.000001544 0.000000182 -0.000003286 0.000001805 0.000001602 -0.000000018 0.000002326 0.000000037 -0.000000547 0.000000280 -0.000001565 0.000000881 -0.000000843 0.000000210 -0.000000976 0.000000443 0.000000193 -0.000001447 0.000000208 -0.000000305 0.000000445 0.000000048 -0.000000311 0.000000101 0.000000179 -0.000000130 0.000000442 0.000000396 -0.000000198 0.000000715 0.000000732 -0.000000178 0.000000858 0.000000306 -0.000000071 0.000000469 -0.000000381 0.000000146 0.000000248 0.000000394 -0.000000087 0.000000741 0.000000666 -0.000000380 0.000000917 0.000000109 0.000000135 0.000000511 0.000000496 -0.000000136 0.000000933 -0.000000553 0.000000135 -0.000000149 -0.000000186 -0.000000118 0.000000060 -0.000000279 0.000000542 -0.000000027 -0.000000303 0.000000528 0.000000289 -0.000000096 0.000000488 0.000000567 -0.000000488 0.000000466 0.000000059 -0.000000183 0.000000371 -0.000000606 -0.000000491 0.000000672 0.000000123 -0.000000198 0.000000533 0.000000500 -0.000000750 0.000000735 -0.000000196 -0.000000652 0.000000848 0.000000229 -0.000000070 -0.000000612 0.000000127 -0.000000860 -0.000001913 0.000000093 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;34/E:(4,5)(6,7,8,9)(10,11,12,13)(14,15)(17,18,19,20)(21,22,23,24)(25,26);/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.4,27.2,28.2;/rA:35nC3HC3NN2N2B4CHHHC3C3C3C3FC3FC3FFFC3C3C3C3FC3FC3FFFH0H/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;;s7;/rC:3.1318,1.6628,.8674;3.8401,2.3366,1.3197;3.0219,.2946,.8639;2.0803,2.1039,.1294;1.3355,1.1031,-.3257;1.914,.026,.1218;3.6765,-1.0871,1.3171;1.7132,3.4777,-.1747;.849,3.4484,-.8353;1.4593,4.0047,.7459;2.5448,3.9775,-.6726;5.0481,-1.4775,.5737;5.2294,-2.5764,-.2555;6.1644,-.6751,.7766;6.4496,-2.8688,-.855;4.2084,-3.4022,-.518;7.3992,-.9303,.1987;6.0587,.405,1.57;7.5393,-2.0407,-.6246;6.5813,-3.932,-1.6471;8.4414,-.13,.4221;8.7131,-2.3072,-1.1913;3.6175,-1.5007,2.8672;3.5332,-2.837,3.2458;3.7091,-.5818,3.9065;3.519,-3.2529,4.5695;3.4533,-3.7838,2.3003;3.704,-.9564,5.2451;3.821,.7287,3.6494;3.6057,-2.3003,5.5768;3.4268,-4.5447,4.8819;3.7946,-.0395,6.2083;3.5974,-2.6749,6.8527;2.1973,-1.3432,.3501;2.7531,-1.9597,.7409; Gaussian 16 GINC-IRENE3099 ZOUBRITL MeQHBFC rough 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 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;34/E:(4,5)(6,7,8,9)(10,11,12,13)(14,15)(17,18,19,20)(21,22,23,24)(25,26);/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.4,27.2,28.2;/rA:35nC3HC3NN2N2B4CHHHC3C3C3C3FC3FC3FFFC3C3C3C3FC3FC3FFFH0H/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;;s7;/rC:3.1318,1.6628,.8674;3.8401,2.3366,1.3196;3.0219,.2946,.8639;2.0803,2.1039,.1294;1.3355,1.1031,-.3257;1.914,.026,.1218;3.6765,-1.0871,1.3171;1.7132,3.4777,-.1747;.849,3.4484,-.8353;1.4593,4.0047,.7459;2.5448,3.9775,-.6726;5.0481,-1.4775,.5737;5.2294,-2.5764,-.2555;6.1644,-.6751,.7766;6.4496,-2.8688,-.855;4.2084,-3.4022,-.518;7.3992,-.9303,.1987;6.0587,.405,1.57;7.5393,-2.0407,-.6246;6.5813,-3.932,-1.6471;8.4414,-.13,.4221;8.7131,-2.3072,-1.1913;3.6175,-1.5007,2.8672;3.5332,-2.837,3.2458;3.7091,-.5817,3.9066;3.519,-3.2529,4.5695;3.4533,-3.7838,2.3003;3.704,-.9564,5.2451;3.821,.7287,3.6494;3.6057,-2.3003,5.5768;3.4268,-4.5447,4.8819;3.7946,-.0395,6.2083;3.5974,-2.6749,6.8527;2.1973,-1.3432,.3501;2.7531,-1.9597,.7409; MeQHBFC rough 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 R36 R37 R38 1 1 1 3 3 4 4 5 6 7 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 34 2 3 4 6 7 5 8 6 34 12 23 35 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 35 1.0771 1.3726 1.3583 1.3603 1.5946 1.328 1.4541 1.302 1.4167 1.6082 1.6055 1.395 1.0882 1.0908 1.0905 1.3886 1.3897 1.3905 1.3391 1.387 1.3443 1.3879 1.3325 1.3894 1.3328 1.3303 1.3915 1.3903 1.3876 1.3404 1.39 1.3401 1.3891 1.3322 1.3877 1.333 1.3297 0.9174 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A57 A58 A59 A60 A61 A62 A63 2 2 3 1 1 6 1 1 5 4 3 3 5 3 3 3 12 12 23 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 6 7 1 1 1 3 3 3 4 4 4 5 6 6 6 7 7 7 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 34 35 3 4 4 6 7 7 5 8 8 6 5 34 34 12 23 35 23 35 35 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 35 34 132.628 122.2765 105.0946 105.2685 146.11 108.5608 112.0641 128.0168 119.9159 104.8571 112.7155 86.5598 160.6959 115.4074 118.8514 98.7948 114.5245 102.8137 102.3207 107.5789 109.7991 109.6388 109.9046 109.9223 109.9615 125.4159 118.5208 116.0568 122.5744 120.3647 117.0589 123.2345 119.1337 117.6318 119.4711 120.7166 119.8122 118.9265 121.0497 120.0238 119.7366 120.1676 120.0957 120.8185 123.3046 115.8092 123.2295 119.3436 117.4258 122.7823 120.5572 116.6575 119.051 120.9995 119.9493 119.4404 120.6785 119.881 119.6817 120.1462 120.1719 147.0602 99.0091 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 2 2 4 4 2 2 3 3 1 1 7 7 1 1 1 6 6 6 1 8 1 1 1 5 5 5 4 4 3 5 3 3 23 23 35 35 3 3 12 12 35 35 3 12 23 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 6 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 6 6 7 7 7 7 7 7 7 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 34 3 3 3 3 4 4 4 4 6 6 6 6 7 7 7 7 7 7 5 5 8 8 8 8 8 8 6 6 34 34 12 12 12 12 12 12 23 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179.9761 -179.8879 -0.0035 178.043 -2.3475 0.9381 -179.4525 -177.6758 1.6728 -0.6507 178.6978 -0.647 179.4927 179.7366 -0.1237 0.085 179.9678 -179.2873 0.5955 0.022 -179.8342 179.8838 0.0276 0.2458 -179.898 -179.638 0.2182 -0.7241 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. saddle point 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. -0.03294 0.00036 0.00189 0.00220 0.00318 0.00606 0.00793 0.00997 0.01102 0.01123 0.01539 0.01744 0.01763 0.02094 0.02121 0.02124 0.02387 0.02423 0.02571 0.02608 0.02655 0.02691 0.02836 0.02851 0.02874 0.03213 0.03339 0.03376 0.03416 0.04201 0.04952 0.05510 0.06122 0.06156 0.06212 0.07928 0.08386 0.10360 0.11302 0.13688 0.14164 0.14436 0.14465 0.15107 0.15937 0.16345 0.16860 0.18073 0.18165 0.18227 0.18310 0.19132 0.19881 0.19993 0.20907 0.21012 0.21148 0.21300 0.21746 0.22057 0.22788 0.23116 0.23835 0.24252 0.24566 0.25903 0.26424 0.33358 0.33553 0.34288 0.35217 0.35506 0.36275 0.38022 0.38299 0.38874 0.39058 0.40259 0.40793 0.40987 0.44710 0.45077 0.46876 0.47040 0.47101 0.47126 0.47211 0.49172 0.49344 0.49652 0.49743 0.49997 0.50077 0.50156 0.50722 0.51438 0.55727 0.55841 0.58976 R9 R38 A13 A62 A12 1 -0.72703 0.44779 -0.23326 -0.18996 0.18354 R12 A63 A5 A19 A6 Angle between quadratic step and forces= 79.77 degrees. 1 2 0.00026442 0.00000010 0.00000010 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 R36 R37 R38 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 A57 A58 A59 A60 A61 A62 A63 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 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 2.03548 2.59383 2.56678 2.57054 3.01334 2.50950 2.74783 2.46036 2.67723 3.03913 3.03391 2.63617 2.05641 2.06124 2.06076 2.62406 2.62613 2.62770 2.53059 2.62110 2.54035 2.62278 2.51797 2.62563 2.51865 2.51397 2.62951 2.62732 2.62217 2.53293 2.62668 2.53250 2.62501 2.51757 2.62235 2.51897 2.51284 1.73363 2.31479 2.13413 1.83425 1.83728 2.55010 1.89474 1.95589 2.23431 2.09293 1.83010 1.96726 1.51075 2.80467 2.01424 2.07435 1.72429 1.99883 1.79444 1.78583 1.87761 1.91636 1.91356 1.91820 1.91851 1.91919 2.18892 2.06858 2.02557 2.13933 2.10076 2.04306 2.15085 2.07928 2.05306 2.08516 2.10690 2.09112 2.07566 2.11272 2.09481 2.08980 2.09732 2.09607 2.10868 2.15207 2.02125 2.15076 2.08294 2.04947 2.14296 2.10412 2.03606 2.07783 2.11184 2.09351 2.08463 2.10624 2.09232 2.08884 2.09695 2.09740 2.56668 1.72803 3.13726 -0.06544 0.00174 3.08224 -3.13692 -0.00692 -0.00062 3.12938 -0.00244 3.12015 -3.10811 0.01448 -1.20254 1.27311 -3.10111 1.87688 -1.93066 -0.02170 -0.00083 -3.13189 3.08668 -1.10945 1.00085 -0.06731 2.01974 -2.15314 0.00204 -3.08213 -0.00252 3.08601 -2.02204 1.13652 1.75654 -1.36809 -0.16575 2.99281 2.58170 -0.61432 -1.22023 1.86693 0.70725 -2.48877 0.01713 -2.05481 2.15076 -3.12577 0.02518 -0.00078 -3.13301 3.12681 -0.01411 0.00061 -3.14031 0.00138 -3.13876 3.13391 -0.00624 -0.00104 3.14019 3.13989 -0.00207 -0.00177 -3.14135 3.13839 -0.00119 0.00160 3.14118 -3.13964 -0.00006 3.10744 -0.04097 0.01637 -3.13204 -3.10103 0.02920 -0.01136 3.11887 -0.01129 3.13274 3.13700 -0.00216 0.00148 3.14103 -3.12915 0.01039 0.00038 -3.13870 3.13956 0.00048 0.00429 -3.13981 -3.13527 0.00381 -0.01264 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 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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0.00100 0.00097 0.00099 0.00001 -0.00029 -0.00002 0.00027 -0.00007 -0.00006 -0.00005 -0.00004 -0.00005 -0.00004 -0.00016 -0.00016 -0.00016 -0.00016 -0.00015 -0.00015 0.00001 -0.00002 -0.00003 0.00001 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00002 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00002 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00002 -0.00000 0.00000 0.00001 -0.00000 0.00003 -0.00003 -0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00002 0.00003 -0.00001 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 0.00001 -0.00002 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00001 0.00010 0.00002 0.00013 0.00001 0.00010 -0.00001 0.00008 -0.00002 0.00008 -0.00009 0.00001 -0.00011 -0.00011 -0.00013 0.00001 0.00000 -0.00001 0.00000 -0.00008 0.00091 0.00087 0.00089 0.00100 0.00097 0.00099 0.00001 -0.00029 -0.00002 0.00027 -0.00007 -0.00006 -0.00005 -0.00004 -0.00005 -0.00004 -0.00016 -0.00016 -0.00016 -0.00016 -0.00015 -0.00015 0.00001 -0.00002 -0.00003 0.00001 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 2.03548 2.59383 2.56678 2.57054 3.01334 2.50950 2.74783 2.46036 2.67721 3.03913 3.03391 2.63618 2.05641 2.06124 2.06077 2.62406 2.62613 2.62770 2.53059 2.62110 2.54035 2.62278 2.51797 2.62563 2.51865 2.51397 2.62951 2.62732 2.62217 2.53293 2.62668 2.53250 2.62501 2.51757 2.62235 2.51897 2.51284 1.73365 2.31480 2.13412 1.83425 1.83728 2.55011 1.89474 1.95589 2.23430 2.09294 1.83010 1.96726 1.51076 2.80467 2.01426 2.07432 1.72429 1.99883 1.79445 1.78583 1.87759 1.91634 1.91359 1.91818 1.91851 1.91920 2.18892 2.06858 2.02557 2.13933 2.10076 2.04306 2.15085 2.07928 2.05306 2.08516 2.10690 2.09112 2.07566 2.11272 2.09481 2.08980 2.09732 2.09607 2.10870 2.15205 2.02125 2.15076 2.08294 2.04947 2.14296 2.10412 2.03606 2.07783 2.11184 2.09351 2.08463 2.10624 2.09232 2.08884 2.09695 2.09740 2.56668 1.72804 3.13725 -0.06533 0.00176 3.08237 -3.13690 -0.00682 -0.00063 3.12945 -0.00246 3.12023 -3.10819 0.01449 -1.20264 1.27300 -3.10124 1.87688 -1.93066 -0.02171 -0.00083 -3.13197 3.08759 -1.10858 1.00174 -0.06631 2.02071 -2.15216 0.00205 -3.08243 -0.00254 3.08628 -2.02211 1.13647 1.75649 -1.36813 -0.16581 2.99276 2.58154 -0.61448 -1.22039 1.86678 0.70711 -2.48892 0.01714 -2.05484 2.15073 -3.12577 0.02518 -0.00078 -3.13302 3.12680 -0.01411 0.00061 -3.14030 0.00139 -3.13876 3.13392 -0.00623 -0.00104 3.14019 3.13988 -0.00207 -0.00177 -3.14135 3.13839 -0.00119 0.00160 3.14118 -3.13964 -0.00006 3.10744 -0.04097 0.01638 -3.13203 -3.10103 0.02919 -0.01136 3.11886 -0.01129 3.13274 3.13699 -0.00216 0.00149 3.14103 -3.12915 0.01040 0.00038 -3.13870 3.13956 0.00048 0.00429 -3.13981 -3.13527 0.00381 -0.01263 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000003 0.000000 0.001725 0.000264 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.406406e-09 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 R36 R37 R38 1 1 1 3 3 4 4 5 6 7 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 34 2 3 4 6 7 5 8 6 34 12 23 35 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 35 1.0771 1.3726 1.3583 1.3603 1.5946 1.328 1.4541 1.302 1.4167 1.6082 1.6055 1.395 1.0882 1.0908 1.0905 1.3886 1.3897 1.3905 1.3391 1.387 1.3443 1.3879 1.3325 1.3894 1.3328 1.3303 1.3915 1.3903 1.3876 1.3404 1.39 1.3401 1.3891 1.3322 1.3877 1.333 1.3297 0.9174 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A57 A58 A59 A60 A61 A62 A63 2 2 3 1 1 6 1 1 5 4 3 3 5 3 3 3 12 12 23 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 6 7 1 1 1 3 3 3 4 4 4 5 6 6 6 7 7 7 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 34 35 3 4 4 6 7 7 5 8 8 6 5 34 34 12 23 35 23 35 35 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 35 34 132.628 122.2765 105.0946 105.2685 146.11 108.5608 112.0641 128.0168 119.9159 104.8571 112.7155 86.5598 160.6959 115.4074 118.8514 98.7948 114.5245 102.8137 102.3207 107.5789 109.7991 109.6388 109.9046 109.9223 109.9615 125.4159 118.5208 116.0568 122.5744 120.3647 117.0589 123.2345 119.1337 117.6318 119.4711 120.7166 119.8122 118.9265 121.0497 120.0238 119.7366 120.1676 120.0957 120.8185 123.3046 115.8092 123.2295 119.3436 117.4258 122.7823 120.5572 116.6575 119.051 120.9995 119.9493 119.4404 120.6785 119.881 119.6817 120.1462 120.1719 147.0602 99.0091 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 2 2 4 4 2 2 3 3 1 1 7 7 1 1 1 6 6 6 1 8 1 1 1 5 5 5 4 4 3 5 3 3 23 23 35 35 3 3 12 12 35 35 3 12 23 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 3 3 3 3 4 4 4 4 4 4 4 4 5 5 6 6 7 7 7 7 7 7 7 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 6 6 7 7 7 7 7 7 5 5 8 8 8 8 8 8 6 6 34 34 12 12 12 12 12 12 23 23 23 23 23 23 35 35 35 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 34 5 34 12 23 35 12 23 35 6 6 9 10 11 9 10 11 3 34 35 35 13 14 13 14 13 14 24 25 24 25 24 25 34 34 34 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 33 179.7516 -3.7492 0.1 176.5991 -179.7321 -0.3967 -0.0353 179.3002 -0.1398 178.7712 -178.0815 0.8295 -68.9003 72.944 -177.6805 107.5371 -110.6186 -1.2432 -0.0478 -179.4438 176.8539 -63.567 57.3445 -3.8567 115.7224 -123.3661 0.1168 -176.5933 -0.1445 176.8156 -115.8543 65.118 100.6422 -78.3855 -9.4971 171.4752 147.9206 -35.198 -69.914 106.9674 40.5226 -142.596 0.9817 -117.732 123.2296 -179.0935 1.4426 -0.0445 -179.5083 179.1529 -0.8085 0.0349 -179.9265 0.0793 -179.8378 179.5599 -0.3573 -0.0597 179.9197 179.9023 -0.1184 -0.1015 -179.9859 179.8164 -0.068 0.0917 179.9761 -179.8879 -0.0035 178.043 -2.3475 0.9381 -179.4525 -177.6758 1.6728 -0.6507 178.6978 -0.647 179.4927 179.7366 -0.1237 0.085 179.9678 -179.2873 0.5955 0.022 -179.8342 179.8838 0.0276 0.2458 -179.898 -179.638 0.2182 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1.077131 0.000000 1.372596 2.246502 0.000000 1.358282 2.137216 2.167940 0.000000 2.227907 3.240645 2.216584 1.327969 0.000000 2.172036 3.237756 1.360273 2.084531 1.301966 0.000000 2.839102 3.427553 1.594589 3.760429 3.602235 2.402902 0.000000 2.528273 2.838782 3.594930 1.454091 2.409141 3.470146 5.188117 0.000000 3.361385 3.850544 4.189948 2.062613 2.448790 3.709822 5.761757 1.088206 0.000000 2.880419 2.963110 4.027523 2.092515 3.095638 4.052902 5.582876 1.090762 1.783866 0.000000 2.841544 2.887874 4.019059 2.090326 3.137658 4.079612 5.557866 1.090509 1.783851 1.786372 0.000000 3.690452 4.069719 2.707348 4.672449 4.610001 3.505341 1.608239 6.019527 6.624340 6.554652 6.129999 0.000000 4.861248 5.343137 3.790640 5.654319 5.357909 4.231735 2.665131 7.001599 7.471487 7.650385 7.094783 1.388595 0.000000 3.830211 3.842850 3.289865 4.982181 5.262714 4.357370 2.579138 6.161439 6.917745 6.636235 6.070328 1.389691 2.356849 0.000000 5.874416 6.215623 4.970923 6.692358 6.496937 5.468613 3.947443 7.948135 8.442364 8.643515 7.883688 2.437392 1.390520 2.748751 0.000000 5.360213 6.037037 4.121092 5.938454 5.346813 4.174497 3.001690 7.326378 7.636522 8.001063 7.566471 2.366737 1.339133 3.597128 2.328299 0.000000 5.038054 4.959487 4.593876 6.123953 6.417107 5.568537 3.890311 7.204168 7.946561 7.741865 6.957852 2.442932 2.761210 1.387026 2.402051 4.099460 0.000000 3.262256 2.952286 3.119698 4.559555 5.137123 4.406721 2.822241 5.600755 6.495306 5.898451 5.490023 2.357410 3.592889 1.344294 4.092744 4.719914 2.336770 0.000000 5.947094 6.051875 5.298695 6.895512 6.961399 6.039308 4.427327 8.037305 8.656527 8.682868 7.820950 2.821226 2.399761 2.391366 1.387917 3.600016 1.389424 3.604153 0.000000 7.037282 7.457307 6.069486 7.736160 7.390366 6.370195 5.031731 8.987182 9.380237 9.744394 8.933317 3.647963 2.366807 4.081194 1.332454 2.680729 3.617565 5.425188 2.353843 0.000000 5.621720 5.297314 5.453980 6.748318 7.250780 6.536159 4.941815 7.657616 8.487061 8.120956 7.269115 3.654176 4.094003 2.367958 3.619257 5.432237 1.332812 2.698382 2.357979 4.711389 0.000000 7.151858 7.184387 6.586511 8.074437 8.173654 7.307252 5.757417 9.137601 9.751794 9.808672 8.821273 4.151561 3.617158 3.609962 2.356237 4.684481 2.356702 4.693216 1.330337 2.718900 2.723404 0.000000 3.773962 4.143554 2.755166 4.780372 4.709858 3.573534 1.605476 6.137084 6.772523 6.282329 6.610017 2.703232 3.675185 3.396945 4.873075 3.927424 4.663464 3.357585 5.278727 5.922407 5.579180 6.564019 0.000000 5.105493 5.529032 3.967565 6.019604 5.754184 4.536304 2.608217 7.408604 7.960326 7.573646 7.922697 3.359097 3.899257 4.206487 5.032142 3.865425 5.278911 4.438086 5.626994 5.867772 6.276291 6.840994 1.391478 0.000000 3.822005 3.902024 3.240012 4.912487 5.136651 4.232705 2.638525 6.092541 6.848907 6.007261 6.565947 3.701790 4.859312 3.979213 5.950855 5.270749 5.242802 3.457385 6.109871 7.093475 5.894098 7.348786 1.390319 2.356640 0.000000 6.166008 6.473554 5.153944 7.104930 6.906994 5.754087 3.910756 8.430261 9.013809 8.457895 8.983794 4.632166 5.163709 5.294319 6.177425 5.136189 6.289263 5.369046 6.679138 6.963152 7.154271 7.814016 2.444944 1.387590 2.758750 0.000000 5.641039 6.210451 4.345359 6.423615 5.938277 4.650798 2.879007 7.866509 8.301727 8.188580 8.360711 3.292980 3.338345 4.397285 4.446427 2.942587 5.303752 4.986638 5.318737 5.038732 6.462115 6.483558 2.358128 1.340371 3.591403 2.331379 0.000000 5.133403 5.125554 4.607014 6.178342 6.394174 5.515131 3.930264 7.279997 8.032712 7.063596 7.791471 4.888765 5.933613 5.108863 6.957423 6.280853 6.254741 4.572096 7.094968 8.039636 6.810848 8.266925 2.440851 2.750059 1.389981 2.400898 4.089988 0.000000 3.014525 2.830798 2.930203 4.160755 4.703218 4.071175 2.959381 5.159813 6.028491 4.973998 5.555534 3.979091 5.306243 3.964264 6.335669 5.880638 5.240561 3.071776 6.305770 7.575969 5.700956 7.522043 2.371389 3.600036 1.340142 4.097694 4.724165 2.323686 0.000000 6.173271 6.299117 5.411599 7.169242 7.181737 6.166878 4.429702 8.369373 9.042248 8.227900 8.921452 5.271513 6.060412 5.677209 7.055380 6.222871 6.722511 5.421240 7.348340 7.981361 7.393618 8.478912 2.825120 2.393100 2.398722 1.389094 3.599878 1.387688 3.596682 0.000000 7.398411 7.759677 6.302935 8.282743 7.961893 6.770447 4.972499 9.636633 10.159816 9.699025 10.210770 5.531500 5.789351 6.270767 6.697577 5.574540 7.125792 6.511101 7.314658 7.276994 8.032803 8.356683 3.655333 2.367373 4.090976 1.332242 2.691537 3.617234 5.429874 2.356316 0.000000 5.644744 5.435736 5.410309 6.669822 7.074413 6.370753 5.003585 7.579334 8.393776 7.186674 8.065163 5.948806 7.090554 5.960200 8.058764 7.531428 7.064190 5.180505 8.044663 9.199230 7.421712 9.169935 3.650935 4.083009 2.366343 3.617658 5.422937 1.332982 2.671878 2.354914 4.710765 0.000000 7.406460 7.469112 6.709233 8.386922 8.421354 7.445324 5.759359 9.528271 10.205548 9.299538 10.099142 6.554696 7.293791 6.892585 8.220711 7.431640 7.859588 6.591627 8.476458 9.095657 8.443541 9.539917 4.154855 3.611094 3.615692 2.356497 4.687668 2.355573 4.679222 1.329738 2.722004 2.720111 0.000000 3.190048 4.144762 1.904252 3.456123 2.680277 1.416727 1.785624 4.873411 5.116849 5.413063 5.429210 2.862672 3.328859 4.045516 4.675584 3.006230 5.220465 4.410669 5.474798 5.469008 6.361210 6.764600 2.894450 3.521548 3.938732 4.816398 3.367112 5.136182 4.220761 5.497115 5.683244 6.210475 6.783611 0.000000 3.644354 4.469233 2.273536 4.164033 3.539476 2.242826 1.395001 5.611058 5.946158 6.103087 6.106670 2.351083 2.739617 3.645390 4.127616 2.404902 4.789620 4.147980 4.977872 4.924223 5.983817 6.274977 2.340808 2.766412 3.582472 4.113125 2.499923 4.711522 4.102150 4.922329 4.927971 5.887697 6.211171 0.917399 0.000000 0.1710614 0.1282416 0.0977048 1 -1762.03352286 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111111111111 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 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 3.50D-14 1.00D-09 XBig12= 1.09D+02 3.78D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 3.50D-14 1.00D-09 XBig12= 1.17D+01 5.68D-01. 105 vectors produced by pass 2 Test12= 3.50D-14 1.00D-09 XBig12= 1.93D-01 5.58D-02. 105 vectors produced by pass 3 Test12= 3.50D-14 1.00D-09 XBig12= 2.46D-03 6.87D-03. 105 vectors produced by pass 4 Test12= 3.50D-14 1.00D-09 XBig12= 2.38D-05 6.27D-04. 105 vectors produced by pass 5 Test12= 3.50D-14 1.00D-09 XBig12= 1.40D-07 3.53D-05. 105 vectors produced by pass 6 Test12= 3.50D-14 1.00D-09 XBig12= 7.32D-10 2.18D-06. 54 vectors produced by pass 7 Test12= 3.50D-14 1.00D-09 XBig12= 3.14D-12 1.25D-07. 3 vectors produced by pass 8 Test12= 3.50D-14 1.00D-09 XBig12= 1.46D-14 8.19D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 792 with 108 vectors. Isotropic polarizability for W= 0.000000 205.71 Bohr**3. 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0.71127 0.00235 0.00034 0.00479 0.00615 0.00487 1.99741 0.93251 1.18381 1.06737 1.05452 1.04510 0.72134 0.64647 0.63840 0.00391 0.00271 0.00671 0.00265 0.00248 1.99741 0.93313 1.18277 1.18050 0.94222 1.04444 0.72008 0.70784 0.57314 0.00789 0.00474 0.00510 0.00048 0.00046 0.40502 0.28025 0.00889 0.01496 0.00505 0.54911 0.47416 0.00205 0.00611 0.00155 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 34 35 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 H H 0.007068 0.200393 0.158236 -0.242456 -0.048513 -0.378229 0.100727 -0.240663 0.191180 0.183273 0.181023 -0.134176 0.318146 0.300432 0.287730 -0.309376 0.285257 -0.311903 0.288936 -0.304230 -0.305045 -0.301273 -0.140047 0.321751 0.304863 0.286067 -0.306533 0.283728 -0.311980 0.291807 -0.303476 -0.305377 -0.300191 0.285830 -0.032982 -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 0.207461 0.158236 -0.242456 -0.048513 -0.092399 0.067745 0.314814 -0.134176 0.318146 0.300432 0.287730 -0.309376 0.285257 -0.311903 0.288936 -0.304230 -0.305045 -0.301273 -0.140047 0.321751 0.304863 0.286067 -0.306533 0.283728 -0.311980 0.291807 -0.303476 -0.305377 -0.300191 0.00000 182.156 -12.108 230.908 -4.271 3.014 204.072 194.096 8.339 251.041 7.672 21.240 206.682 -975.3143 -0.0006 -0.0006 -0.0003 3.0683 4.1331 5.5847 14.8749 23.7576 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 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|A|A|A|A|A|A -975.3142 14.8179 23.7545 28.1123 33.0225 62.2106 66.5627 78.7923 94.7710 115.7901 131.3514 135.9586 136.2764 168.5097 176.0288 183.4497 193.6871 222.1389 230.9492 249.2293 269.7692 270.4312 275.5022 277.8832 311.0218 312.2778 315.1671 348.8893 357.4015 380.2571 403.1383 418.0385 419.3027 429.2118 451.3441 451.9859 477.7483 498.0306 584.1435 588.5673 616.0693 626.3230 635.8111 645.6550 661.9669 663.3799 666.9884 673.3866 694.0481 720.4351 742.6667 773.3509 794.2764 818.2323 833.3791 841.0327 965.6832 1010.1061 1015.0462 1024.2567 1076.3884 1082.3680 1089.2635 1119.1150 1142.5496 1160.2355 1164.5935 1171.4718 1187.9839 1192.2409 1198.3469 1329.7566 1330.7985 1335.4160 1346.8303 1354.2057 1358.4365 1402.6780 1458.2207 1464.4269 1469.8165 1497.3027 1498.2131 1527.2334 1544.1512 1555.2674 1586.6972 1588.3660 1627.6001 1703.7432 1705.5218 1722.2894 1724.1658 1760.1287 2227.3232 3100.3339 3191.9890 3221.3823 3337.3532 1.1330 15.1637 13.7079 13.9027 7.4569 6.5219 1.4942 2.3257 11.7647 15.4732 15.0556 18.2278 16.5151 11.8071 16.6427 5.0949 7.3772 11.6507 7.2511 8.6852 18.5465 18.6469 17.7308 18.1297 8.6541 16.4136 14.8624 13.6495 13.4943 10.5448 5.5565 12.3954 12.5268 6.0899 15.0802 15.5563 11.2194 14.9568 12.5257 16.9154 6.7397 6.2988 6.9952 7.1164 11.9071 11.9736 3.8913 7.9577 6.0614 5.9364 6.1984 8.5818 9.0902 2.0032 6.4523 1.5084 9.5285 11.8256 11.0211 8.6152 3.0751 2.3177 2.2707 1.0465 2.9825 1.4336 2.6693 8.5415 7.5650 4.7129 2.4826 9.7985 10.0850 6.4653 7.9500 12.4533 8.0413 4.8202 12.3714 1.3448 10.9448 1.5561 1.2467 1.5085 12.2377 11.6833 12.4368 12.4289 5.8168 12.0230 11.7568 11.9926 11.9932 1.0682 1.0417 1.0330 1.1074 1.1059 1.1015 0.6350 0.0020 0.0046 0.0065 0.0048 0.0149 0.0039 0.0085 0.0623 0.1222 0.1530 0.1985 0.1807 0.1975 0.3038 0.1010 0.1631 0.3387 0.2279 0.3179 0.7952 0.8035 0.7929 0.8248 0.4932 0.9431 0.8698 0.9789 1.0156 0.8983 0.5321 1.2763 1.2976 0.6610 1.8100 1.8724 1.5088 2.1857 2.5182 3.4524 1.5071 1.4558 1.6661 1.7479 3.0742 3.1045 1.0200 2.1260 1.7203 1.8153 2.0143 3.0240 3.3789 0.7902 2.6403 0.6286 5.2353 7.1090 6.6903 5.3252 2.0992 1.5998 1.5874 0.7722 2.2939 1.1370 2.1330 6.9063 6.2904 3.9470 2.1005 10.2083 10.5232 6.7932 8.4966 13.4557 8.7429 5.5876 15.4995 1.6991 13.9310 2.0555 1.6488 2.0730 17.1921 16.6504 18.4478 18.4750 9.0788 20.5622 20.1490 20.9592 21.0059 1.9498 3.0449 5.8501 6.6475 6.7614 7.2281 3090.7515 0.0950 0.3354 0.0987 0.6931 1.1802 3.0630 5.3381 1.3008 0.6339 0.4253 0.0056 0.0924 0.0659 0.0341 0.1902 1.9569 2.3459 5.2051 1.3026 0.1301 0.1363 0.1252 0.1311 5.5672 0.4109 3.3651 1.4896 0.5856 1.5742 4.9586 0.0801 0.0529 3.3072 0.2650 0.2870 8.4082 0.0739 6.3463 0.2184 24.0213 20.9279 14.3014 14.3788 0.1801 0.2057 11.9938 1.7831 9.3875 0.5508 7.9089 24.9153 45.4353 51.9040 91.6459 6.2878 48.1670 100.2737 173.9651 126.6823 10.4344 34.8924 20.2858 18.1615 258.7512 12.7335 46.4783 232.1992 22.3961 48.9378 146.3651 6.5744 1.1760 2.6008 30.2577 70.1534 23.3885 1.1508 46.0731 6.5832 10.5725 24.0417 22.3804 11.6477 41.4874 855.6085 270.8124 146.4588 20.1051 0.8430 7.0367 79.6911 36.8388 140.7983 1370.1046 22.3556 4.9962 0.2695 4.8588 -0.00 0.00 -0.00 -0.01 0.01 -0.01 0.03 0.01 0.02 -0.01 -0.02 -0.01 -0.01 -0.01 -0.01 0.05 -0.01 0.03 -0.03 -0.05 -0.02 -0.00 -0.01 -0.00 -0.00 0.01 -0.00 0.00 -0.02 0.01 0.01 -0.02 0.00 0.00 0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.52 0.67 -0.37 -0.01 0.36 -0.02 0.05 0.03 -0.05 0.06 0.02 -0.06 0.00 0.03 -0.01 0.07 0.04 -0.07 0.04 0.05 -0.05 -0.00 0.05 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Gaussian 16 GINC-IRENE3099 ZOUBRITL MeQHBFC ES64L-G16RevC.01 4-Mar-2021 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 RwB97XD GenECP FTS # opt=(NoFreeze,TS,NoEigenTest,ReadFC) freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosymm pop=(regular,orbitals=20) 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 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;34/E:(4,5)(6,7,8,9)(10,11,12,13)(14,15)(17,18,19,20)(21,22,23,24)(25,26);/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.4,27.2,28.2;/rA:35nC3HC3NN2N2B4CHHHC3C3C3C3FC3FC3FFFC3C3C3C3FC3FC3FFFH0H/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;;s7;/rC:3.1318,1.6628,.8674;3.8401,2.3366,1.3196;3.0219,.2946,.8639;2.0803,2.1039,.1294;1.3355,1.1031,-.3257;1.914,.026,.1218;3.6765,-1.0871,1.3171;1.7132,3.4777,-.1747;.849,3.4484,-.8353;1.4593,4.0047,.7459;2.5448,3.9775,-.6726;5.0481,-1.4775,.5737;5.2294,-2.5764,-.2555;6.1644,-.6751,.7766;6.4496,-2.8688,-.855;4.2084,-3.4022,-.518;7.3992,-.9303,.1987;6.0587,.405,1.57;7.5393,-2.0407,-.6246;6.5813,-3.932,-1.6471;8.4414,-.13,.4221;8.7131,-2.3072,-1.1913;3.6175,-1.5007,2.8672;3.5332,-2.837,3.2458;3.7091,-.5817,3.9066;3.519,-3.2529,4.5695;3.4533,-3.7838,2.3003;3.704,-.9564,5.2451;3.821,.7287,3.6494;3.6057,-2.3003,5.5768;3.4268,-4.5447,4.8819;3.7946,-.0395,6.2083;3.5974,-2.6749,6.8527;2.1973,-1.3432,.3501;2.7531,-1.9597,.7409; nprocshared=64 mem=30GB oldchk=MeQHBFC_TS1_rough.chk chk=MeQHBFC_TS1.chk # opt=(NoFreeze,TS,NoEigenTest,ReadFC) freq wb97xd/genecp scrf=(solven 1/5=1,6=300,10=3,11=1,18=20,26=3,29=2002,38=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 6/28=1,96=20/1 7/30=1/1,2,3,16 1/5=1,6=300,11=1,18=20,26=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 1/5=1,6=300,11=1,18=20,26=3/3(-5) 2/9=110,15=1/2 6/19=2,28=1,96=20/1 99/9=1/99 MeQHBFC Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "MeQHBFC_TS1.chk" Charge = 0 Multiplicity = 1 Berny optimization. Berny optimization. saddle point Step number 8 out of a maximum of 210 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.03295 0.00004 0.00197 0.00287 0.00289 0.00390 0.00788 0.00997 0.01110 0.01114 0.01540 0.01744 0.01762 0.02096 0.02119 0.02127 0.02387 0.02423 0.02568 0.02613 0.02655 0.02690 0.02832 0.02839 0.02871 0.03217 0.03322 0.03372 0.03419 0.04187 0.04954 0.05510 0.06122 0.06156 0.06213 0.07945 0.08380 0.10358 0.11308 0.13686 0.14143 0.14433 0.14462 0.15106 0.15852 0.16325 0.16825 0.18073 0.18165 0.18226 0.18309 0.19103 0.19883 0.19993 0.20888 0.21010 0.21147 0.21301 0.21737 0.22018 0.22791 0.23115 0.23835 0.24255 0.24568 0.25898 0.26419 0.33350 0.33529 0.34279 0.35217 0.35506 0.36275 0.38021 0.38295 0.38874 0.39055 0.40258 0.40789 0.40984 0.44710 0.45077 0.46875 0.47039 0.47101 0.47126 0.47210 0.49171 0.49333 0.49651 0.49742 0.49995 0.50078 0.50155 0.50711 0.51434 0.55725 0.55823 0.58974 9.657014771e-12 0.00000000e+00 Linear search 1 2 0.00048882 0.00000018 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2.70626 3.04777 3.03917 2.64051 2.05457 2.05924 2.05832 2.61933 2.62154 2.62162 2.53078 2.61498 2.53811 2.61661 2.51442 2.61915 2.51515 2.50954 2.62611 2.62290 2.61536 2.53217 2.62104 2.52995 2.61891 2.51377 2.61601 2.51543 2.50796 1.72696 2.31706 2.13129 1.83477 1.83792 2.54712 1.89606 1.95314 2.23185 2.09802 1.83615 1.96278 1.50772 2.81165 2.00627 2.09446 1.73222 1.98963 1.79549 1.77257 1.87857 1.91536 1.91079 1.91835 1.91838 1.92188 2.19334 2.06875 2.02108 2.14175 2.10153 2.03991 2.15301 2.07897 2.05120 2.08613 2.10738 2.08967 2.07693 2.11269 2.09355 2.08744 2.09837 2.09738 2.09831 2.16760 2.01651 2.15405 2.08232 2.04678 2.14448 2.10545 2.03318 2.07807 2.11226 2.09286 2.08638 2.10647 2.09033 2.08683 2.09796 2.09840 2.56659 1.72102 3.13149 -0.09569 0.00240 3.05842 -3.13202 -0.01057 -0.00128 3.12017 -0.00291 3.11169 -3.09396 0.02064 -1.19180 1.28433 -3.09334 1.86268 -1.94438 -0.03887 -0.00046 -3.12366 3.04174 -1.15420 0.95706 -0.12147 1.96577 -2.20616 0.00212 -3.05624 0.01801 3.08253 -1.83054 1.30604 1.93627 -1.21034 0.03259 -3.11402 2.69780 -0.48765 -1.10335 1.99439 0.81437 -2.37108 0.03875 -2.02774 2.19245 -3.13849 0.00500 0.00800 -3.13170 3.13900 -0.00680 -0.00712 3.13027 -0.00410 3.13979 3.13566 -0.00364 0.00230 3.14084 -3.13516 0.00338 -0.00120 -3.13980 3.13812 -0.00048 0.00206 3.14067 -3.13651 0.00209 3.11187 -0.03907 0.01048 -3.14046 -3.10436 0.02286 -0.00477 3.12246 -0.00893 3.13359 -3.14135 0.00117 -0.00229 3.13736 -3.13007 0.00958 0.00118 -3.13869 -3.14133 0.00199 0.00416 -3.13915 -3.13550 0.00436 -0.04563 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000004 0.000001 0.002577 0.000489 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.708010e-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 R36 R37 R38 1 1 1 3 3 4 4 5 6 7 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 34 2 3 4 6 7 5 8 6 34 12 23 35 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 35 1.0763 1.3708 1.3561 1.3595 1.593 1.324 1.4547 1.2985 1.4321 1.6128 1.6083 1.3973 1.0872 1.0897 1.0892 1.3861 1.3873 1.3873 1.3392 1.3838 1.3431 1.3847 1.3306 1.386 1.331 1.328 1.3897 1.388 1.384 1.34 1.387 1.3388 1.3859 1.3302 1.3843 1.3311 1.3272 0.9139 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A57 A58 A59 A60 A61 A62 A63 2 2 3 1 1 6 1 1 5 4 3 3 5 3 3 3 12 12 23 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 6 7 1 1 1 3 3 3 4 4 4 5 6 6 6 7 7 7 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 34 35 3 4 4 6 7 7 5 8 8 6 5 34 34 12 23 35 23 35 35 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 35 34 132.7576 122.1138 105.1248 105.3051 145.9393 108.636 111.907 127.8762 120.2069 105.2039 112.459 86.3859 161.0954 114.9504 120.0007 99.2494 114.0011 102.8747 101.5596 107.6348 109.7433 109.4789 109.9136 109.915 110.1154 125.6678 118.5325 115.7991 122.7135 120.408 116.8784 123.3583 119.1168 117.5245 119.5265 120.7439 119.7295 118.9998 121.0479 119.952 119.6013 120.2275 120.171 120.2277 124.1912 115.5376 123.4178 119.3091 117.2711 122.87 120.6323 116.493 119.0651 121.023 119.9118 119.5403 120.6923 119.7673 119.5666 120.2041 120.2292 147.0552 98.607 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 2 2 4 4 2 2 3 3 1 1 7 7 1 1 1 6 6 6 1 8 1 1 1 5 5 5 4 4 3 5 3 3 23 23 35 35 3 3 12 12 35 35 3 12 23 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 3 3 3 3 4 4 4 4 4 4 4 4 5 5 6 6 7 7 7 7 7 7 7 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 6 6 7 7 7 7 7 7 5 5 8 8 8 8 8 8 6 6 34 34 12 12 12 12 12 12 23 23 23 23 23 23 35 35 35 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 34 5 34 12 23 35 12 23 35 6 6 9 10 11 9 10 11 3 34 35 35 13 14 13 14 13 14 24 25 24 25 24 25 34 34 34 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 33 179.4222 -5.4838 0.1381 175.2321 -179.4527 -0.6152 -0.0733 178.7642 -0.1674 178.2834 -177.27 1.1808 -68.2815 73.5922 -177.2324 106.7245 -111.4019 -2.2265 -0.0269 -178.965 174.2174 -66.1912 54.7743 -7.0307 112.5607 -126.4738 0.1217 -175.1013 1.0375 176.6148 -104.9102 74.8011 110.9129 -69.3759 1.8394 -178.4493 154.5566 -27.9528 -63.2327 114.2579 46.6459 -135.8635 2.222 -116.1786 125.6161 -179.8233 0.2845 0.4584 -179.4337 179.8521 -0.3896 -0.4085 179.3498 -0.2347 179.8966 179.661 -0.2077 0.1317 179.9567 -179.6302 0.1948 -0.0689 -179.8975 179.8011 -0.0274 0.1185 179.9471 -179.7086 0.1201 178.2996 -2.2377 0.5999 -179.9374 -177.8693 1.3076 -0.2723 178.9047 -0.5121 179.5412 -179.985 0.0683 -0.1318 179.757 -179.3405 0.5483 0.0687 -179.8332 -179.984 0.1141 0.2379 -179.8602 -179.6519 0.2499 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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. 34 1 No pseudopotential on this center. 35 1 No pseudopotential on this center. 35 35 35 1.00e+00 60 F 0.000000 1.077131 0.000000 1.372596 2.246502 0.000000 1.358282 2.137216 2.167940 0.000000 2.227907 3.240645 2.216584 1.327969 0.000000 2.172036 3.237756 1.360273 2.084531 1.301966 0.000000 2.839102 3.427553 1.594589 3.760429 3.602235 2.402902 0.000000 2.528273 2.838782 3.594930 1.454091 2.409141 3.470146 5.188117 0.000000 3.361385 3.850544 4.189948 2.062613 2.448790 3.709822 5.761757 1.088206 0.000000 2.880419 2.963110 4.027523 2.092515 3.095638 4.052902 5.582876 1.090762 1.783866 0.000000 2.841544 2.887874 4.019059 2.090326 3.137658 4.079612 5.557866 1.090509 1.783851 1.786372 0.000000 3.690452 4.069719 2.707348 4.672449 4.610001 3.505341 1.608239 6.019527 6.624340 6.554652 6.129999 0.000000 4.861248 5.343137 3.790640 5.654319 5.357909 4.231735 2.665131 7.001599 7.471487 7.650385 7.094783 1.388595 0.000000 3.830211 3.842850 3.289865 4.982181 5.262714 4.357370 2.579138 6.161439 6.917745 6.636235 6.070328 1.389691 2.356849 0.000000 5.874416 6.215623 4.970923 6.692358 6.496937 5.468613 3.947443 7.948135 8.442364 8.643515 7.883688 2.437392 1.390520 2.748751 0.000000 5.360213 6.037037 4.121092 5.938454 5.346813 4.174497 3.001690 7.326378 7.636522 8.001063 7.566471 2.366737 1.339133 3.597128 2.328299 0.000000 5.038054 4.959487 4.593876 6.123953 6.417107 5.568537 3.890311 7.204168 7.946561 7.741865 6.957852 2.442932 2.761210 1.387026 2.402051 4.099460 0.000000 3.262256 2.952286 3.119698 4.559555 5.137123 4.406721 2.822241 5.600755 6.495306 5.898451 5.490023 2.357410 3.592889 1.344294 4.092744 4.719914 2.336770 0.000000 5.947094 6.051875 5.298695 6.895512 6.961399 6.039308 4.427327 8.037305 8.656527 8.682868 7.820950 2.821226 2.399761 2.391366 1.387917 3.600016 1.389424 3.604153 0.000000 7.037282 7.457307 6.069486 7.736160 7.390366 6.370195 5.031731 8.987182 9.380237 9.744394 8.933317 3.647963 2.366807 4.081194 1.332454 2.680729 3.617565 5.425188 2.353843 0.000000 5.621720 5.297314 5.453980 6.748318 7.250780 6.536159 4.941815 7.657616 8.487061 8.120956 7.269115 3.654176 4.094003 2.367958 3.619257 5.432237 1.332812 2.698382 2.357979 4.711389 0.000000 7.151858 7.184387 6.586511 8.074437 8.173654 7.307252 5.757417 9.137601 9.751794 9.808672 8.821273 4.151561 3.617158 3.609962 2.356237 4.684481 2.356702 4.693216 1.330337 2.718900 2.723404 0.000000 3.773962 4.143554 2.755166 4.780372 4.709858 3.573534 1.605476 6.137084 6.772523 6.282329 6.610017 2.703232 3.675185 3.396945 4.873075 3.927424 4.663464 3.357585 5.278727 5.922407 5.579180 6.564019 0.000000 5.105493 5.529032 3.967565 6.019604 5.754184 4.536304 2.608217 7.408604 7.960326 7.573646 7.922697 3.359097 3.899257 4.206487 5.032142 3.865425 5.278911 4.438086 5.626994 5.867772 6.276291 6.840994 1.391478 0.000000 3.822005 3.902024 3.240012 4.912487 5.136651 4.232705 2.638525 6.092541 6.848907 6.007261 6.565947 3.701790 4.859312 3.979213 5.950855 5.270749 5.242802 3.457385 6.109871 7.093475 5.894098 7.348786 1.390319 2.356640 0.000000 6.166008 6.473554 5.153944 7.104930 6.906994 5.754087 3.910756 8.430261 9.013809 8.457895 8.983794 4.632166 5.163709 5.294319 6.177425 5.136189 6.289263 5.369046 6.679138 6.963152 7.154271 7.814016 2.444944 1.387590 2.758750 0.000000 5.641039 6.210451 4.345359 6.423615 5.938277 4.650798 2.879007 7.866509 8.301727 8.188580 8.360711 3.292980 3.338345 4.397285 4.446427 2.942587 5.303752 4.986638 5.318737 5.038732 6.462115 6.483558 2.358128 1.340371 3.591403 2.331379 0.000000 5.133403 5.125554 4.607014 6.178342 6.394174 5.515131 3.930264 7.279997 8.032712 7.063596 7.791471 4.888765 5.933613 5.108863 6.957423 6.280853 6.254741 4.572096 7.094968 8.039636 6.810848 8.266925 2.440851 2.750059 1.389981 2.400898 4.089988 0.000000 3.014525 2.830798 2.930203 4.160755 4.703218 4.071175 2.959381 5.159813 6.028491 4.973998 5.555534 3.979091 5.306243 3.964264 6.335669 5.880638 5.240561 3.071776 6.305770 7.575969 5.700956 7.522043 2.371389 3.600036 1.340142 4.097694 4.724165 2.323686 0.000000 6.173271 6.299117 5.411599 7.169242 7.181737 6.166878 4.429702 8.369373 9.042248 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196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 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|34 H 1S|2S|3S|4S|5PX|5PY|5PZ|35 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10438 0.88459 0.20563 0.24088 0.19544 0.75479 0.47952 0.53141 0.47585 0.47473 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0.34147 0.19250 0.09945 0.12281 0.05274 0.32539 0.04836 0.02364 0.02742 0.02750 0.02384 0.02595 0.02878 1.07786 0.91677 0.35981 0.39749 0.41835 1.08285 0.73426 0.79251 0.82424 0.91243 0.50333 0.57425 0.61595 -0.03661 -0.01681 -0.01118 -0.01507 0.00072 0.00114 0.00053 0.00122 0.00191 1.10445 0.88481 0.19714 0.20821 0.22125 0.75432 0.47292 0.50339 0.52463 0.34748 -0.02212 0.18442 0.25159 0.11502 0.05616 0.07108 0.14147 0.02112 0.02972 0.01529 0.03496 0.03259 1.07786 0.91676 0.43129 0.36944 0.37485 1.08205 0.84407 0.74876 0.75678 0.91725 0.64040 0.52590 0.53829 -0.08130 -0.02236 -0.01189 -0.01235 0.00109 0.00052 0.00226 0.00096 0.00058 1.10448 0.88481 0.18919 0.22464 0.21070 0.75744 0.46308 0.52776 0.50843 0.35926 -0.01018 0.24471 0.21440 -0.56172 0.02601 0.04585 0.04161 0.02401 0.03319 0.01358 0.03194 0.03266 1.07787 0.91679 0.43178 0.37010 0.37288 1.08496 0.84713 0.75066 0.75498 0.90354 0.62917 0.51900 0.52427 0.00984 -0.01243 -0.00964 -0.00906 0.00120 0.00058 0.00239 0.00098 0.00062 1.07787 0.91679 0.35539 0.39877 0.42063 1.08469 0.72866 0.79507 0.82886 0.90486 0.48819 0.57280 0.61338 0.00990 -0.01498 -0.00741 -0.00759 0.00076 0.00118 0.00048 0.00135 0.00200 1.07787 0.91680 0.34441 0.42370 0.40657 1.08563 0.71160 0.83401 0.80739 0.90026 0.46597 0.61688 0.58535 0.02434 -0.00832 -0.00729 -0.00633 0.00076 0.00192 0.00033 0.00162 0.00122 1.10435 0.88469 0.17717 0.22599 0.23902 0.74668 0.44719 0.51608 0.55066 0.43996 0.40957 0.15883 0.18973 -0.90807 -0.08849 -0.80981 -0.53530 0.01019 0.00836 0.01631 0.00780 0.01079 1.10457 0.88470 0.19562 0.21629 0.20525 0.75749 0.49163 0.50195 0.48182 0.41745 0.35400 0.09632 0.06002 0.19359 0.06357 -0.02548 0.77517 0.03306 0.02069 0.04641 0.01603 0.01980 1.10457 0.88470 0.19516 0.17450 0.24642 0.75773 0.49102 0.44072 0.54376 0.41132 0.35073 -0.01316 0.17230 0.27685 0.03603 -0.00263 0.43058 0.03212 0.01451 0.03892 0.02490 0.02608 1.10445 0.88481 0.20494 0.17531 0.24663 0.75415 0.51583 0.44051 0.54572 0.34335 0.35604 -0.11598 0.16686 -0.01378 0.02420 0.05004 0.28788 0.02521 0.01374 0.04409 0.02255 0.02813 1.07786 0.91677 0.42247 0.37737 0.37558 1.08309 0.82987 0.76219 0.75821 0.91279 0.62953 0.53033 0.53536 -0.05625 -0.01486 -0.01437 -0.01948 0.00102 0.00065 0.00232 0.00086 0.00067 1.10445 0.88480 0.20522 0.21112 0.21028 0.75427 0.51623 0.49360 0.49157 0.34736 0.35847 0.03688 0.02082 0.29861 0.02162 0.15076 0.17801 0.03554 0.02104 0.03925 0.01664 0.02058 1.07786 0.91677 0.42271 0.32442 0.42884 1.08279 0.83039 0.68043 0.84077 0.91069 0.62978 0.43466 0.63031 -0.06173 -0.01353 -0.01541 -0.02786 0.00075 0.00005 0.00126 0.00217 0.00125 1.10448 0.88480 0.20000 0.24489 0.17928 0.75809 0.50560 0.54541 0.44743 0.35967 0.34687 0.15619 -0.05681 -0.47388 0.00657 0.17012 -0.00389 0.03890 0.02819 0.04316 0.01002 0.01556 1.07787 0.91679 0.42431 0.32415 0.42629 1.08490 0.83393 0.68006 0.83863 0.90408 0.62298 0.43103 0.61888 0.00917 -0.00493 -0.01298 -0.01465 0.00075 0.00008 0.00142 0.00221 0.00132 1.07787 0.91679 0.42441 0.37806 0.37234 1.08487 0.83411 0.76348 0.75500 0.90367 0.62321 0.53232 0.51926 0.01383 -0.00392 -0.00886 -0.01291 0.00113 0.00073 0.00241 0.00083 0.00066 1.07787 0.91680 0.42357 0.42372 0.32737 1.08574 0.83301 0.83477 0.68522 0.90017 0.62139 0.61232 0.43335 0.02451 -0.00299 -0.01233 -0.00886 0.00278 0.00129 0.00156 0.00011 0.00012 0.18983 0.42108 -0.00827 0.02018 0.01546 0.02571 0.00981 0.26184 0.55921 0.21748 -0.04180 0.00453 0.00978 0.00359 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 34 35 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 H H -0.396245 0.280766 -0.797022 0.351386 -0.162166 0.007665 0.237109 -0.376127 0.222703 0.219474 0.208684 1.556517 -0.551022 -0.508405 -0.210429 -0.135948 -0.149906 -0.101209 0.634162 -0.167605 -0.171629 -0.184666 2.198296 -0.909955 -0.637111 -0.104679 -0.111985 -0.417131 -0.097361 0.489354 -0.166277 -0.179290 -0.181493 0.326174 -0.014630 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 102 103 104 105 106 107 108 109 110 111 O O O O O V V V V V -0.366695 -0.353004 -0.344664 -0.343801 -0.341754 0.018304 0.025713 0.027395 0.033263 0.038697 1.516189 1.769815 1.795968 1.972670 1.971565 1.654124 1.659393 1.027548 1.353750 0.531676 1.757414828404D+03 -2.8702 7.0946 -1.9497 7.8977 -191.3916 -154.9142 -182.4328 23.1137 -7.4299 0.3002 -15.1454 21.3320 -6.1866 23.1137 -7.4299 0.3002 -2384.1874 674.0162 -966.1911 -721.7912 268.8839 -279.1777 -786.0648 219.2103 -296.4480 -11.0176 -24651.0045 -4917.5027 -9533.7066 3510.7479 -2751.1798 3487.5136 1448.0506 -3443.7774 1533.9888 -4654.0987 -5372.3747 -2453.4754 263.7025 -1006.7399 1185.7243 0 -1762.5543845 3.896E-9 9.168E-7 -11.2602386,15.8598435,-4.599605,17.1844401,-5.5239281,0.2232284 C01 [X(C15H6B1F10N3)] -1.1292065 2.7912475 -0.76707 -0.000000065 0.000000534 0.000000347 0.000000279 0.000000021 0.000000838 0.000000242 0.000000201 -0.000001431 0.000001041 0.000000509 0.000000253 0.000000191 0.000000727 0.000000069 0.000000565 0.000000595 0.000000413 -0.000001317 0.000000552 0.000000112 0.000000998 0.000000998 0.000001262 0.000001122 0.000001214 0.000000716 0.000000556 0.000000643 0.000001042 0.000001275 0.000000819 0.000001014 -0.000000298 -0.000000944 -0.000000270 -0.000001261 -0.000002021 0.000001629 -0.000000021 0.000000303 -0.000001333 0.000000400 0.000000244 -0.000000533 0.000000505 0.000001359 -0.000002570 0.000000072 0.000000011 0.000001031 -0.000000764 -0.000001234 0.000002885 0.000000137 0.000000014 -0.000000522 -0.000000119 0.000000803 -0.000000363 0.000000359 -0.000000589 0.000000360 -0.000000184 0.000000117 0.000000350 0.000000677 0.000000109 -0.000000191 -0.000001103 -0.000000670 0.000000003 0.000000552 0.000000398 -0.000000816 -0.000000177 -0.000000882 -0.000001230 0.000000751 0.000000793 -0.000001946 -0.000000358 -0.000001278 0.000000154 0.000000223 -0.000000548 0.000002394 -0.000001403 -0.000000735 -0.000000211 -0.000001245 -0.000000955 -0.000001080 -0.000000540 -0.000001279 -0.000000175 -0.000000932 -0.000001499 -0.000000664 -0.000000330 0.000001001 0.000000048 0.000000170 0.000000667 -0.000001585 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;34/E:(4,5)(6,7,8,9)(10,11,12,13)(14,15)(17,18,19,20)(21,22,23,24)(25,26);/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.4,27.2,28.2;/rA:35nC3HC3NN2N2B4CHHHC3C3C3C3FC3FC3FFFC3C3C3C3FC3FC3FFFH0H/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;;s7;/rC:3.1314,1.6639,.8298;3.8413,2.3447,1.2668;3.006,.2994,.8672;2.0892,2.0945,.0765;1.3389,1.09,-.3489;1.8986,.0204,.1295;3.6569,-1.0731,1.3472;1.7361,3.4652,-.2593;.9067,3.4291,-.9612;1.4367,3.9995,.642;2.5911,3.958,-.7203;5.0209,-1.4809,.5893;5.1436,-2.4628,-.3813;6.187,-.8028,.9131;6.3516,-2.7663,-.9922;4.0736,-3.1668,-.7724;7.4116,-1.0728,.3279;6.1416,.1716,1.8363;7.4919,-2.0671,-.6343;6.4251,-3.7186,-1.9185;8.5022,-.3924,.6731;8.6552,-2.3447,-1.2117;3.6279,-1.4757,2.904;3.6863,-2.8116,3.2823;3.5963,-.5595,3.9461;3.7003,-3.2303,4.6014;3.7213,-3.7602,2.3366;3.6151,-.9365,5.2807;3.5616,.7556,3.6974;3.6649,-2.2802,5.6097;3.7479,-4.5234,4.9097;3.5881,-.0203,6.246;3.6807,-2.6564,6.8824;2.1793,-1.3584,.3958;2.724,-1.964,.8102; Gaussian 16 GINC-IRENE3099 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 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;34/E:(4,5)(6,7,8,9)(10,11,12,13)(14,15)(17,18,19,20)(21,22,23,24)(25,26);/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.4,27.2,28.2;/rA:35nC3HC3NN2N2B4CHHHC3C3C3C3FC3FC3FFFC3C3C3C3FC3FC3FFFH0H/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;;s7;/rC:3.1314,1.6639,.8298;3.8413,2.3447,1.2668;3.006,.2994,.8672;2.0892,2.0945,.0765;1.3389,1.09,-.3489;1.8986,.0204,.1295;3.6569,-1.0731,1.3472;1.7361,3.4652,-.2593;.9067,3.4291,-.9612;1.4367,3.9995,.642;2.5911,3.958,-.7203;5.0209,-1.4809,.5893;5.1436,-2.4628,-.3813;6.187,-.8028,.9131;6.3516,-2.7663,-.9922;4.0736,-3.1668,-.7724;7.4116,-1.0728,.3279;6.1416,.1716,1.8363;7.4919,-2.0671,-.6343;6.4251,-3.7186,-1.9185;8.5022,-.3924,.6731;8.6552,-2.3447,-1.2117;3.6279,-1.4757,2.904;3.6863,-2.8116,3.2823;3.5963,-.5595,3.9461;3.7003,-3.2303,4.6014;3.7213,-3.7602,2.3366;3.6151,-.9365,5.2807;3.5616,.7556,3.6974;3.6649,-2.2802,5.6097;3.7479,-4.5234,4.9097;3.5881,-.0203,6.246;3.6807,-2.6564,6.8824;2.1793,-1.3584,.3958;2.724,-1.964,.8102; 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 R36 R37 R38 1 1 1 3 3 4 4 5 6 7 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 34 2 3 4 6 7 5 8 6 34 12 23 35 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 35 1.0763 1.3708 1.3561 1.3595 1.593 1.324 1.4547 1.2985 1.4321 1.6128 1.6083 1.3973 1.0872 1.0897 1.0892 1.3861 1.3873 1.3873 1.3392 1.3838 1.3431 1.3847 1.3306 1.386 1.331 1.328 1.3897 1.388 1.384 1.34 1.387 1.3388 1.3859 1.3302 1.3843 1.3311 1.3272 0.9139 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A57 A58 A59 A60 A61 A62 A63 2 2 3 1 1 6 1 1 5 4 3 3 5 3 3 3 12 12 23 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 6 7 1 1 1 3 3 3 4 4 4 5 6 6 6 7 7 7 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 34 35 3 4 4 6 7 7 5 8 8 6 5 34 34 12 23 35 23 35 35 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 35 34 132.7576 122.1138 105.1248 105.3051 145.9393 108.636 111.907 127.8762 120.2069 105.2039 112.459 86.3859 161.0954 114.9504 120.0007 99.2494 114.0011 102.8747 101.5596 107.6348 109.7433 109.4789 109.9136 109.915 110.1154 125.6678 118.5325 115.7991 122.7135 120.408 116.8784 123.3583 119.1168 117.5245 119.5265 120.7439 119.7295 118.9998 121.0479 119.952 119.6013 120.2275 120.171 120.2277 124.1912 115.5376 123.4178 119.3091 117.2711 122.87 120.6323 116.493 119.0651 121.023 119.9118 119.5403 120.6923 119.7673 119.5666 120.2041 120.2292 147.0552 98.607 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 2 2 4 4 2 2 3 3 1 1 7 7 1 1 1 6 6 6 1 8 1 1 1 5 5 5 4 4 3 5 3 3 23 23 35 35 3 3 12 12 35 35 3 12 23 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 6 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 6 6 7 7 7 7 7 7 7 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 34 3 3 3 3 4 4 4 4 6 6 6 6 7 7 7 7 7 7 5 5 8 8 8 8 8 8 6 6 34 34 12 12 12 12 12 12 23 23 23 23 23 23 35 35 35 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 35 6 7 6 7 5 8 5 8 5 34 5 34 12 23 35 12 23 35 6 6 9 10 11 9 10 11 3 34 35 35 13 14 13 14 13 14 24 25 24 25 24 25 34 34 34 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 7 179.4222 -5.4838 0.1381 175.2321 -179.4527 -0.6152 -0.0733 178.7642 -0.1674 178.2834 -177.27 1.1808 -68.2815 73.5922 -177.2324 106.7245 -111.4019 -2.2265 -0.0269 -178.965 174.2174 -66.1912 54.7743 -7.0307 112.5607 -126.4738 0.1217 -175.1013 1.0375 176.6148 -104.9102 74.8011 110.9129 -69.3759 1.8394 -178.4493 154.5566 -27.9528 -63.2327 114.2579 46.6459 -135.8635 2.222 -116.1786 125.6161 -179.8233 0.2845 0.4584 -179.4337 179.8521 -0.3896 -0.4085 179.3498 -0.2347 179.8966 179.661 -0.2077 0.1317 179.9567 -179.6302 0.1948 -0.0689 -179.8975 179.8011 -0.0274 0.1185 179.9471 -179.7086 0.1201 178.2996 -2.2377 0.5999 -179.9374 -177.8693 1.3076 -0.2723 178.9047 -0.5121 179.5412 -179.985 0.0683 -0.1318 179.757 -179.3405 0.5483 0.0687 -179.8332 -179.984 0.1141 0.2379 -179.8602 -179.6519 0.2499 -2.6197 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. saddle point 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. -0.03192 0.00018 0.00178 0.00273 0.00358 0.00363 0.00762 0.01029 0.01034 0.01071 0.01546 0.01910 0.01966 0.02059 0.02070 0.02074 0.02338 0.02377 0.02619 0.02637 0.02665 0.02700 0.02854 0.02905 0.02938 0.03301 0.03314 0.03348 0.03378 0.04133 0.04947 0.05464 0.06004 0.06035 0.06146 0.08117 0.08386 0.10182 0.11252 0.13493 0.13974 0.15110 0.15138 0.15253 0.16424 0.16719 0.17057 0.17816 0.17990 0.18027 0.18090 0.18961 0.19685 0.19926 0.20988 0.21101 0.21236 0.21332 0.21604 0.21888 0.22349 0.23004 0.23436 0.24181 0.24399 0.25438 0.25866 0.32808 0.33393 0.34081 0.34715 0.35043 0.35792 0.36841 0.37319 0.37410 0.38192 0.39123 0.39783 0.40046 0.43001 0.43327 0.45136 0.45315 0.45337 0.45415 0.46363 0.48187 0.48254 0.48620 0.48702 0.49596 0.49612 0.49650 0.49957 0.50636 0.54711 0.54814 0.58300 R9 R38 A13 R12 A12 1 -0.74074 0.42642 -0.23199 -0.18459 0.18329 A62 A63 A5 A19 A6 Angle between quadratic step and forces= 80.48 degrees. 1 2 0.00028498 0.00000006 0.00000005 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 R36 R37 R38 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 A57 A58 A59 A60 A61 A62 A63 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 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 2.03385 2.59041 2.56264 2.56917 3.01034 2.50209 2.74897 2.45377 2.70626 3.04777 3.03918 2.64050 2.05457 2.05924 2.05831 2.61934 2.62154 2.62161 2.53078 2.61498 2.53811 2.61661 2.51442 2.61915 2.51515 2.50954 2.62611 2.62290 2.61536 2.53217 2.62104 2.52996 2.61890 2.51377 2.61601 2.51543 2.50796 1.72697 2.31706 2.13129 1.83477 1.83792 2.54712 1.89606 1.95315 2.23186 2.09801 1.83615 1.96278 1.50772 2.81164 2.00626 2.09441 1.73223 1.98970 1.79550 1.77255 1.87858 1.91538 1.91077 1.91835 1.91838 1.92188 2.19332 2.06878 2.02108 2.14175 2.10152 2.03991 2.15301 2.07898 2.05119 2.08613 2.10738 2.08967 2.07694 2.11269 2.09356 2.08744 2.09837 2.09738 2.09837 2.16754 2.01651 2.15405 2.08234 2.04677 2.14449 2.10543 2.03319 2.07808 2.11225 2.09286 2.08637 2.10648 2.09033 2.08683 2.09796 2.09840 2.56660 1.72102 3.13151 -0.09571 0.00241 3.05838 -3.13204 -0.01074 -0.00128 3.12002 -0.00292 3.11163 -3.09395 0.02061 -1.19174 1.28443 -3.09329 1.86269 -1.94433 -0.03886 -0.00047 -3.12353 3.04067 -1.15525 0.95599 -0.12271 1.96456 -2.20738 0.00212 -3.05609 0.01811 3.08251 -1.83103 1.30553 1.93579 -1.21084 0.03210 -3.11453 2.69752 -0.48787 -1.10362 1.99418 0.81413 -2.37127 0.03878 -2.02770 2.19241 -3.13851 0.00497 0.00800 -3.13171 3.13901 -0.00680 -0.00713 3.13025 -0.00410 3.13979 3.13568 -0.00363 0.00230 3.14084 -3.13514 0.00340 -0.00120 -3.13980 3.13812 -0.00048 0.00207 3.14067 -3.13651 0.00210 3.11191 -0.03906 0.01047 -3.14050 -3.10441 0.02282 -0.00475 3.12248 -0.00894 3.13359 -3.14133 0.00119 -0.00230 3.13735 -3.13008 0.00957 0.00120 -3.13868 -3.14131 0.00199 0.00415 -3.13915 -3.13552 0.00436 -0.04572 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 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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0.00000 0.00003 -0.00004 -0.00007 0.00031 0.00033 0.00029 0.00031 0.00031 0.00033 0.00011 0.00009 0.00013 0.00010 0.00010 0.00008 -0.00005 -0.00007 -0.00003 0.00002 0.00003 -0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00002 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00007 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 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 0.00002 0.00002 -0.00000 -0.00004 -0.00001 0.00001 0.00001 0.00001 -0.00002 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 -0.00003 0.00003 0.00000 0.00000 -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 0.00001 -0.00001 0.00001 0.00000 -0.00010 0.00001 -0.00009 0.00000 -0.00001 -0.00001 -0.00002 0.00002 0.00001 0.00003 0.00003 0.00003 0.00004 -0.00001 0.00009 -0.00066 -0.00064 -0.00065 -0.00076 -0.00075 -0.00076 0.00000 0.00003 -0.00004 -0.00007 0.00031 0.00033 0.00029 0.00031 0.00031 0.00033 0.00011 0.00009 0.00013 0.00010 0.00010 0.00008 -0.00005 -0.00007 -0.00003 0.00002 0.00003 -0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00002 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00007 2.03385 2.59041 2.56264 2.56917 3.01033 2.50209 2.74897 2.45377 2.70627 3.04777 3.03918 2.64051 2.05457 2.05924 2.05831 2.61933 2.62154 2.62161 2.53078 2.61498 2.53811 2.61661 2.51442 2.61915 2.51515 2.50954 2.62611 2.62290 2.61536 2.53217 2.62104 2.52996 2.61890 2.51377 2.61601 2.51543 2.50796 1.72695 2.31706 2.13129 1.83477 1.83792 2.54712 1.89606 1.95315 2.23186 2.09800 1.83615 1.96278 1.50772 2.81165 2.00629 2.09443 1.73223 1.98966 1.79549 1.77256 1.87859 1.91539 1.91075 1.91836 1.91838 1.92188 2.19333 2.06877 2.02108 2.14175 2.10152 2.03991 2.15301 2.07898 2.05119 2.08613 2.10738 2.08967 2.07694 2.11269 2.09356 2.08744 2.09837 2.09738 2.09834 2.16758 2.01651 2.15405 2.08233 2.04677 2.14448 2.10544 2.03318 2.07808 2.11225 2.09286 2.08637 2.10647 2.09033 2.08683 2.09796 2.09840 2.56660 1.72102 3.13151 -0.09570 0.00241 3.05839 -3.13203 -0.01083 -0.00127 3.11993 -0.00292 3.11162 -3.09395 0.02059 -1.19172 1.28444 -3.09326 1.86273 -1.94430 -0.03882 -0.00048 -3.12344 3.04001 -1.15590 0.95534 -0.12347 1.96380 -2.20814 0.00213 -3.05606 0.01806 3.08244 -1.83072 1.30585 1.93609 -1.21052 0.03241 -3.11420 2.69763 -0.48778 -1.10349 1.99428 0.81423 -2.37119 0.03873 -2.02777 2.19239 -3.13849 0.00500 0.00800 -3.13170 3.13900 -0.00680 -0.00713 3.13026 -0.00410 3.13979 3.13566 -0.00364 0.00230 3.14084 -3.13515 0.00339 -0.00120 -3.13980 3.13812 -0.00048 0.00206 3.14067 -3.13651 0.00209 3.11190 -0.03906 0.01048 -3.14048 -3.10439 0.02283 -0.00476 3.12246 -0.00894 3.13358 -3.14134 0.00118 -0.00230 3.13735 -3.13008 0.00957 0.00119 -3.13868 -3.14132 0.00199 0.00416 -3.13915 -3.13551 0.00436 -0.04565 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000004 0.000001 0.001450 0.000285 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.072697e-09 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 R36 R37 R38 1 1 1 3 3 4 4 5 6 7 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 34 2 3 4 6 7 5 8 6 34 12 23 35 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 35 1.0763 1.3708 1.3561 1.3595 1.593 1.324 1.4547 1.2985 1.4321 1.6128 1.6083 1.3973 1.0872 1.0897 1.0892 1.3861 1.3873 1.3873 1.3392 1.3838 1.3431 1.3847 1.3306 1.386 1.331 1.328 1.3897 1.388 1.384 1.34 1.387 1.3388 1.3859 1.3302 1.3843 1.3311 1.3272 0.9139 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A57 A58 A59 A60 A61 A62 A63 2 2 3 1 1 6 1 1 5 4 3 3 5 3 3 3 12 12 23 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 6 7 1 1 1 3 3 3 4 4 4 5 6 6 6 7 7 7 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 34 35 3 4 4 6 7 7 5 8 8 6 5 34 34 12 23 35 23 35 35 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 35 34 132.7576 122.1138 105.1248 105.3051 145.9393 108.636 111.907 127.8762 120.2069 105.2039 112.459 86.3859 161.0954 114.9504 120.0007 99.2494 114.0011 102.8747 101.5596 107.6348 109.7433 109.4789 109.9136 109.915 110.1154 125.6678 118.5325 115.7991 122.7135 120.408 116.8784 123.3583 119.1168 117.5245 119.5265 120.7439 119.7295 118.9998 121.0479 119.952 119.6013 120.2275 120.171 120.2277 124.1912 115.5376 123.4178 119.3091 117.2711 122.87 120.6323 116.493 119.0651 121.023 119.9118 119.5403 120.6923 119.7673 119.5666 120.2041 120.2292 147.0552 98.607 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 2 2 4 4 2 2 3 3 1 1 7 7 1 1 1 6 6 6 1 8 1 1 1 5 5 5 4 4 3 5 3 3 23 23 35 35 3 3 12 12 35 35 3 12 23 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 3 3 3 3 4 4 4 4 4 4 4 4 5 5 6 6 7 7 7 7 7 7 7 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 6 6 7 7 7 7 7 7 5 5 8 8 8 8 8 8 6 6 34 34 12 12 12 12 12 12 23 23 23 23 23 23 35 35 35 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 34 5 34 12 23 35 12 23 35 6 6 9 10 11 9 10 11 3 34 35 35 13 14 13 14 13 14 24 25 24 25 24 25 34 34 34 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 33 179.4222 -5.4838 0.1381 175.2321 -179.4527 -0.6152 -0.0733 178.7642 -0.1674 178.2834 -177.27 1.1808 -68.2815 73.5922 -177.2324 106.7245 -111.4019 -2.2265 -0.0269 -178.965 174.2174 -66.1912 54.7743 -7.0307 112.5607 -126.4738 0.1217 -175.1013 1.0375 176.6148 -104.9102 74.8011 110.9129 -69.3759 1.8394 -178.4493 154.5566 -27.9528 -63.2327 114.2579 46.6459 -135.8635 2.222 -116.1786 125.6161 -179.8233 0.2845 0.4584 -179.4337 179.8521 -0.3896 -0.4085 179.3498 -0.2347 179.8966 179.661 -0.2077 0.1317 179.9567 -179.6302 0.1948 -0.0689 -179.8975 179.8011 -0.0274 0.1185 179.9471 -179.7086 0.1201 178.2996 -2.2377 0.5999 -179.9374 -177.8693 1.3076 -0.2723 178.9047 -0.5121 179.5412 -179.985 0.0683 -0.1318 179.757 -179.3405 0.5483 0.0687 -179.8332 -179.984 0.1141 0.2379 -179.8602 -179.6519 0.2499 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1.076266 0.000000 1.370783 2.245126 0.000000 1.356090 2.132860 2.165200 0.000000 2.220792 3.232164 2.209800 1.324050 0.000000 2.170546 3.235682 1.359549 2.083485 1.298477 0.000000 2.834569 3.423634 1.593002 3.755747 3.595645 2.402121 0.000000 2.525351 2.831283 3.592161 1.454690 2.409843 3.470392 5.183190 0.000000 3.357548 3.840862 4.188711 2.063123 2.456243 3.713807 5.758627 1.087232 0.000000 2.891780 2.985133 4.025466 2.091541 3.075182 4.038432 5.581888 1.089702 1.782299 0.000000 2.820864 2.848541 4.009644 2.087872 3.151400 4.087258 5.542681 1.089211 1.781911 1.786119 0.000000 3.676662 4.060241 2.703031 4.652019 4.587701 3.494891 1.612812 5.997788 6.590842 6.548609 6.099193 0.000000 4.748217 5.246356 3.709148 5.505294 5.205733 4.117982 2.670092 6.838638 7.280306 7.519984 6.917846 1.386093 0.000000 3.927911 3.941370 3.366874 5.087860 5.355357 4.436491 2.581293 6.276988 7.021702 6.760299 6.185737 1.387262 2.349358 0.000000 5.771993 6.125905 4.903944 6.552667 6.357061 5.371547 3.949857 7.789143 8.248093 8.520735 7.709116 2.433987 1.387298 2.740838 0.000000 5.175986 5.881247 3.980284 5.686849 5.077269 3.962689 3.008371 7.050568 7.319245 7.765970 7.277570 2.365151 1.339230 3.591064 2.323371 0.000000 5.105037 5.030678 4.645745 6.198603 6.481801 5.623871 3.890611 7.290319 8.015176 7.843878 7.045852 2.439370 2.752977 1.383790 2.394615 4.091199 0.000000 3.507327 3.215288 3.284431 4.818322 5.355819 4.575942 2.821722 5.886197 6.770685 6.181882 5.786075 2.354083 3.585193 1.343108 4.083571 4.714542 2.331655 0.000000 5.922668 6.033662 5.289438 6.856628 6.921607 6.018860 4.429684 7.992218 8.583732 8.665931 7.766995 2.819056 2.394832 2.386525 1.384652 3.593522 1.385994 3.597086 0.000000 6.882791 7.320223 5.966093 7.521438 7.173251 6.218021 5.032561 8.737602 9.080671 9.539880 8.663969 3.642578 2.362683 4.071398 1.330571 2.673443 3.608351 5.414122 2.348398 0.000000 5.753097 5.437650 5.542949 6.904096 7.386129 6.638788 4.939113 7.844063 8.658318 8.319310 7.470429 3.648500 4.083907 2.363499 3.610177 5.422104 1.330958 2.691409 2.352542 4.700486 0.000000 7.123798 7.162872 6.574643 8.029804 8.128328 7.283141 5.757420 9.084860 9.666372 9.787317 8.759994 4.147045 3.610343 3.603290 2.352075 4.675417 2.352579 4.684021 1.327990 2.713059 2.717937 0.000000 3.795477 4.161798 2.772398 4.807109 4.733256 3.595405 1.608265 6.164160 6.811883 6.316302 6.613194 2.701441 3.750270 3.311373 4.925877 4.071192 4.595033 3.189287 5.272538 6.009262 5.468884 6.554911 0.000000 5.133492 5.538310 3.996737 6.074342 5.823977 4.599669 2.601551 7.466169 8.042401 7.643500 7.940200 3.286907 3.958179 3.987696 5.037600 4.088678 5.062545 4.125307 5.511526 5.947464 5.987748 6.715908 1.389679 0.000000 3.856263 3.958822 3.250521 4.928322 5.124815 4.217249 2.649877 6.110878 6.871999 6.030347 6.572083 3.761172 4.974250 3.996296 6.070322 5.412101 5.283113 3.385856 6.199132 7.237141 5.899878 7.441921 1.387980 2.349630 0.000000 6.204959 6.497612 5.185069 7.171002 6.981864 5.814758 3.904524 8.503695 9.115598 8.548124 9.012265 4.571731 5.243952 5.067541 6.207514 5.387150 6.057317 5.017766 6.568282 7.083248 6.822298 7.689413 2.442359 1.383991 2.752006 0.000000 5.660362 6.199072 4.376228 6.484571 6.034282 4.742074 2.864267 7.930058 8.395485 8.264659 8.378082 3.152336 3.330665 4.105190 4.357515 3.184744 4.987567 4.644050 5.090315 5.041705 6.080061 6.240018 2.355804 1.339966 3.584829 2.326028 0.000000 5.177529 5.189246 4.623636 6.212817 6.401633 5.513425 3.936144 7.320979 8.084310 7.115301 7.811277 4.927647 6.060051 5.070393 7.084226 6.467266 6.241949 4.412997 7.162097 8.213735 6.738687 8.338855 2.437190 2.741294 1.386993 2.393803 4.080759 0.000000 3.038660 2.917374 2.920151 4.131786 4.628761 4.004570 2.979382 5.131249 5.991624 4.937015 5.541936 4.097757 5.431079 4.132065 6.494628 5.968850 5.433110 3.234327 6.494512 7.730245 5.905390 7.723681 2.369069 3.593400 1.338796 4.089440 4.719100 2.317931 0.000000 6.220013 6.346753 5.438797 7.227555 7.230102 6.200518 4.430195 8.436524 9.131363 8.311349 8.951916 5.261348 6.173483 5.531921 7.144237 6.456405 6.587320 5.136490 7.326630 8.146296 7.164750 8.452121 2.823088 2.387386 2.394460 1.385864 3.592602 1.384331 3.589392 0.000000 7.436982 7.774936 6.336562 8.361093 8.060204 6.849632 4.960334 9.725378 10.285078 9.807916 10.245412 5.435347 5.847116 5.980409 6.685802 5.850940 6.806066 6.100679 7.126575 7.378377 7.590668 8.142491 3.650504 2.362755 4.082217 1.330232 2.684028 3.608505 5.419609 2.351327 0.000000 5.690392 5.518090 5.419693 6.691910 7.055837 6.345728 5.011144 7.609007 8.428090 7.224441 8.083909 6.015334 7.232314 5.983901 8.220050 7.706809 7.123949 5.099259 8.171182 9.401367 7.439395 9.311034 3.645394 4.072373 2.362274 3.608498 5.411837 1.331108 2.664209 2.349030 4.699892 0.000000 7.456562 7.521330 6.736060 8.451239 8.474140 7.479515 5.757234 9.605097 10.307786 9.395691 10.135920 6.540633 7.412004 6.734214 8.315925 7.681850 7.706351 6.286145 8.448263 9.279849 8.180939 9.505574 4.150243 3.603382 3.609150 2.352139 4.678005 2.351098 4.669012 1.327157 2.716882 2.713389 0.000000 3.198289 4.151309 1.911488 3.468790 2.693581 1.432089 1.780391 4.887952 5.136235 5.414697 5.447810 2.850797 3.257442 4.078974 4.617047 2.867709 5.240541 4.485040 5.457803 5.380838 6.402272 6.744923 2.898845 3.565816 3.905229 4.848135 3.451584 5.109039 4.156986 5.499280 5.731799 6.164427 6.783412 0.000000 3.650751 4.474520 2.281583 4.172841 3.548066 2.254467 1.397292 5.620969 5.960351 6.103165 6.117956 2.357512 2.742833 3.653972 4.129428 2.402722 4.795907 4.158558 4.983045 4.921658 5.989707 6.277911 2.332289 2.784968 3.545085 4.114594 2.559516 4.672877 4.053886 4.901131 4.940173 5.837191 6.185962 0.913871 0.000000 0.1730125 0.1288233 0.0970192 1 -1762.55438448 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111111111111 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 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 6.05D-14 1.00D-09 XBig12= 1.10D+02 3.59D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 6.05D-14 1.00D-09 XBig12= 1.67D+01 4.94D-01. 105 vectors produced by pass 2 Test12= 6.05D-14 1.00D-09 XBig12= 4.31D-01 6.89D-02. 105 vectors produced by pass 3 Test12= 6.05D-14 1.00D-09 XBig12= 9.63D-03 7.14D-03. 105 vectors produced by pass 4 Test12= 6.05D-14 1.00D-09 XBig12= 1.39D-04 9.86D-04. 105 vectors produced by pass 5 Test12= 6.05D-14 1.00D-09 XBig12= 1.12D-06 7.44D-05. 105 vectors produced by pass 6 Test12= 6.05D-14 1.00D-09 XBig12= 7.96D-09 5.95D-06. 85 vectors produced by pass 7 Test12= 6.05D-14 1.00D-09 XBig12= 6.03D-11 4.74D-07. 10 vectors produced by pass 8 Test12= 6.05D-14 1.00D-09 XBig12= 4.29D-13 4.63D-08. 3 vectors produced by pass 9 Test12= 6.05D-14 1.00D-09 XBig12= 2.77D-15 4.36D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 833 with 108 vectors. Isotropic polarizability for W= 0.000000 232.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. alpha 102 103 104 105 106 107 108 109 110 111 O O O O O V V V V V -0.366695 -0.353004 -0.344664 -0.343801 -0.341754 0.018304 0.025713 0.027395 0.033263 0.038697 1.516189 1.769814 1.795968 1.972670 1.971564 1.654124 1.659394 1.027548 1.353750 0.531676 1.757414829232D+03 PT443280.500S Thu Mar 4 03:44:33 2021 -24.85301 -24.84983 -24.84889 -24.84794 -24.84623 -14.56383 -14.52668 -14.50353 -10.41682 -10.41516 -10.41020 -10.40968 -10.40958 -10.40917 -10.40884 -10.40873 -10.40817 -10.40793 -10.35350 -10.35182 -10.32620 -10.31873 -10.31819 -6.88778 -1.38658 -1.38554 -1.37709 -1.37635 -1.37108 -1.36979 -1.36139 -1.36076 -1.35961 -1.35830 -1.25193 -1.05879 -1.01561 -1.01378 -0.95034 -0.90360 -0.89267 -0.88946 -0.88886 -0.87421 -0.79487 -0.77487 -0.77149 -0.77081 -0.76839 -0.72891 -0.70772 -0.70335 -0.69876 -0.69548 -0.69366 -0.68152 -0.66847 -0.64937 -0.64878 -0.64591 -0.64378 -0.63258 -0.63119 -0.62759 -0.62036 -0.61585 -0.61231 -0.60250 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557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 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|34 H 1S|2S|3S|4S|5PX|5PY|5PZ|35 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10438 0.88459 0.20563 0.24088 0.19544 0.75479 0.47952 0.53141 0.47585 0.47473 0.20182 0.19092 0.27240 0.14072 0.05735 0.06237 0.04911 0.01077 0.01198 0.01441 0.01598 0.02120 0.26819 0.47804 0.00385 -0.05682 0.01008 0.00826 0.00764 1.10449 0.88446 0.20165 0.24396 0.18833 0.76217 0.48036 0.54060 0.46376 0.49181 0.21507 0.19570 0.29493 0.25746 0.16766 0.11976 0.10829 0.01152 0.01264 0.01390 0.02218 0.01632 1.09541 0.89596 0.26128 0.25222 0.27385 0.87165 0.60110 0.58671 0.62392 0.61112 0.35337 0.29256 0.44856 -0.33210 -0.07784 -0.07278 -0.08999 0.00890 0.00634 0.01045 0.01375 0.01418 1.09592 0.89537 0.27484 0.20714 0.25290 0.93150 0.61810 0.50261 0.57698 0.82521 0.32935 0.11163 0.37084 -0.16342 0.07636 0.13554 0.06142 0.00770 0.00762 0.01534 0.00900 0.02022 1.09566 0.89561 0.24787 0.27598 0.24016 0.89812 0.56949 0.62637 0.55658 0.75052 0.32066 0.36104 0.39727 -0.39724 -0.00296 0.16034 -0.05043 0.00797 0.00607 0.00932 0.01245 0.01148 1.13235 0.85444 0.14535 0.15056 0.17034 0.63311 0.36028 0.35549 0.40228 0.22843 0.11266 0.11204 0.13052 -0.00304 -0.04847 -0.08390 -0.02472 0.02971 0.03313 0.02478 0.01844 0.02912 1.10433 0.88492 0.23081 0.17877 0.23024 0.74046 0.54709 0.45138 0.54640 0.49145 0.33234 0.13585 0.33874 0.09057 0.00568 -0.01139 0.02121 0.00772 0.00997 0.01387 0.01457 0.01116 0.26939 0.46820 0.01591 0.00170 0.01029 0.00301 0.00879 0.27054 0.47320 0.02371 -0.00889 0.00580 0.00566 0.01050 0.27054 0.47512 0.03078 -0.00717 0.00983 0.00539 0.00681 1.10435 0.88466 0.23447 0.20437 0.20386 0.74714 0.54101 0.48358 0.48562 0.42355 0.20346 0.27342 0.28709 -0.67321 -0.41048 -0.37926 -0.22363 0.01157 0.01018 0.00799 0.01136 0.01239 1.10456 0.88471 0.19137 0.20662 0.21903 0.75632 0.46406 0.49724 0.51591 0.41825 0.03029 0.21613 0.24822 -0.04775 0.52906 0.05079 0.12975 0.02077 0.03344 0.01438 0.03146 0.03642 1.10456 0.88469 0.24999 0.18476 0.18318 0.75578 0.54858 0.46398 0.46286 0.41553 0.18458 0.16360 0.17766 0.09694 0.28779 0.00926 0.19944 0.02566 0.02681 0.02534 0.03072 0.02671 1.10446 0.88480 0.24822 0.18865 0.18929 0.75479 0.54925 0.47444 0.47666 0.34147 0.19250 0.09945 0.12281 0.05274 0.32539 0.04836 0.02364 0.02742 0.02750 0.02384 0.02595 0.02878 1.07786 0.91677 0.35981 0.39749 0.41835 1.08285 0.73426 0.79251 0.82424 0.91243 0.50333 0.57425 0.61595 -0.03661 -0.01681 -0.01118 -0.01507 0.00072 0.00114 0.00053 0.00122 0.00191 1.10445 0.88481 0.19714 0.20821 0.22125 0.75432 0.47292 0.50339 0.52463 0.34748 -0.02212 0.18442 0.25159 0.11502 0.05616 0.07108 0.14147 0.02112 0.02972 0.01529 0.03496 0.03259 1.07786 0.91676 0.43129 0.36944 0.37485 1.08205 0.84407 0.74876 0.75678 0.91725 0.64040 0.52590 0.53829 -0.08130 -0.02236 -0.01189 -0.01235 0.00109 0.00052 0.00226 0.00096 0.00058 1.10448 0.88481 0.18919 0.22464 0.21070 0.75744 0.46308 0.52776 0.50843 0.35926 -0.01018 0.24471 0.21440 -0.56172 0.02601 0.04585 0.04161 0.02401 0.03319 0.01358 0.03194 0.03266 1.07787 0.91679 0.43178 0.37010 0.37288 1.08496 0.84713 0.75066 0.75498 0.90354 0.62917 0.51900 0.52427 0.00984 -0.01243 -0.00964 -0.00906 0.00120 0.00058 0.00239 0.00098 0.00062 1.07787 0.91679 0.35539 0.39877 0.42063 1.08469 0.72866 0.79507 0.82886 0.90486 0.48819 0.57280 0.61338 0.00990 -0.01498 -0.00741 -0.00759 0.00076 0.00118 0.00048 0.00135 0.00200 1.07787 0.91680 0.34441 0.42370 0.40657 1.08563 0.71160 0.83401 0.80739 0.90026 0.46597 0.61688 0.58535 0.02434 -0.00832 -0.00729 -0.00633 0.00076 0.00192 0.00033 0.00162 0.00122 1.10435 0.88469 0.17717 0.22599 0.23902 0.74668 0.44719 0.51608 0.55066 0.43996 0.40957 0.15883 0.18973 -0.90807 -0.08849 -0.80981 -0.53530 0.01019 0.00836 0.01631 0.00780 0.01079 1.10457 0.88470 0.19562 0.21629 0.20525 0.75749 0.49163 0.50195 0.48182 0.41745 0.35400 0.09632 0.06002 0.19359 0.06357 -0.02548 0.77517 0.03306 0.02069 0.04641 0.01603 0.01980 1.10457 0.88470 0.19516 0.17450 0.24642 0.75773 0.49102 0.44072 0.54376 0.41132 0.35073 -0.01316 0.17230 0.27685 0.03603 -0.00263 0.43058 0.03212 0.01451 0.03892 0.02490 0.02608 1.10445 0.88481 0.20494 0.17531 0.24663 0.75415 0.51583 0.44051 0.54572 0.34335 0.35604 -0.11598 0.16686 -0.01378 0.02420 0.05004 0.28788 0.02521 0.01374 0.04409 0.02255 0.02813 1.07786 0.91677 0.42247 0.37737 0.37558 1.08309 0.82987 0.76219 0.75821 0.91279 0.62953 0.53033 0.53536 -0.05625 -0.01486 -0.01437 -0.01948 0.00102 0.00065 0.00232 0.00086 0.00067 1.10445 0.88480 0.20522 0.21112 0.21028 0.75427 0.51623 0.49360 0.49157 0.34736 0.35847 0.03688 0.02082 0.29861 0.02162 0.15076 0.17801 0.03554 0.02104 0.03925 0.01664 0.02058 1.07786 0.91677 0.42271 0.32442 0.42884 1.08279 0.83039 0.68043 0.84077 0.91069 0.62978 0.43466 0.63031 -0.06173 -0.01353 -0.01541 -0.02786 0.00075 0.00005 0.00126 0.00217 0.00125 1.10448 0.88480 0.20000 0.24489 0.17928 0.75809 0.50560 0.54541 0.44743 0.35967 0.34687 0.15619 -0.05681 -0.47388 0.00657 0.17012 -0.00389 0.03890 0.02819 0.04316 0.01002 0.01556 1.07787 0.91679 0.42431 0.32415 0.42629 1.08490 0.83393 0.68006 0.83863 0.90408 0.62298 0.43103 0.61888 0.00917 -0.00493 -0.01298 -0.01465 0.00075 0.00008 0.00142 0.00221 0.00132 1.07787 0.91679 0.42441 0.37806 0.37234 1.08487 0.83411 0.76348 0.75500 0.90367 0.62321 0.53232 0.51926 0.01383 -0.00392 -0.00886 -0.01291 0.00113 0.00073 0.00241 0.00083 0.00066 1.07787 0.91680 0.42357 0.42372 0.32737 1.08574 0.83301 0.83477 0.68522 0.90017 0.62139 0.61232 0.43335 0.02451 -0.00299 -0.01233 -0.00886 0.00278 0.00129 0.00156 0.00011 0.00012 0.18983 0.42108 -0.00827 0.02018 0.01546 0.02571 0.00981 0.26184 0.55921 0.21748 -0.04180 0.00453 0.00978 0.00359 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 34 35 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 H H -0.396245 0.280766 -0.797022 0.351386 -0.162166 0.007665 0.237109 -0.376127 0.222703 0.219474 0.208684 1.556517 -0.551022 -0.508405 -0.210429 -0.135948 -0.149906 -0.101209 0.634162 -0.167605 -0.171629 -0.184666 2.198296 -0.909955 -0.637111 -0.104679 -0.111985 -0.417131 -0.097361 0.489354 -0.166277 -0.179290 -0.181493 0.326174 -0.014630 -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 -0.115479 -0.797022 0.351386 -0.162166 0.333839 0.222479 0.274733 1.556517 -0.551022 -0.508405 -0.210429 -0.135948 -0.149906 -0.101209 0.634162 -0.167605 -0.171629 -0.184666 2.198296 -0.909955 -0.637111 -0.104679 -0.111985 -0.417131 -0.097361 0.489354 -0.166277 -0.179290 -0.181493 0.00000 210.759 -18.426 247.349 -1.417 2.983 238.228 213.318 0.902 253.171 9.754 19.629 229.660 -936.5448 -3.8925 -1.5038 -0.0006 -0.0006 0.0002 3.9751 18.9167 20.1217 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 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|A|A|A|A|A|A -936.5448 18.8144 20.0998 24.9942 31.2495 51.3748 57.9729 72.5520 94.0150 115.0284 133.1724 134.1064 139.7948 168.2805 175.6747 183.3145 189.7335 222.1421 230.9231 248.1351 279.6507 280.4335 284.3451 286.1531 312.5666 316.3795 320.8617 350.3861 357.1137 375.7370 404.0613 410.8172 411.8914 426.7167 452.9123 453.6858 479.5414 498.6065 580.0179 587.0692 617.2970 628.4720 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