Gaussian 16 GINC-IRENE5527 PENASFRA cl_naphthalene_prot AS64L-G16RevC.02 28-Mar-2024 Gaussian 16 7-Dec-2021 AS64L-G16RevC.02 RwB97XD GenECP FOpt # opt freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosymmpop=(regular,orbitals=20) optcyc=300 scfcyc=300 239.8521 1 1 AuxInfo=1/0/N:19,23,12,6,9,5,13,1,4,8,2,3,17,28,29,18/E:(1,2)(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.4/rA:29nC3C3C3C3C3C3HC3C3HHC3C3HHHBN4CHHHCHHHHClCl/rB:s1;s2;s3;s4;s1s5;s1;s3;s4;s5;s6;s9;s8s12;s9;s12;s13;s8;s2;s18;s19;s19;s19;s18;s23;s23;s23;s18;s17;s17;/rC:2.6329,-1.0254,-.2639;1.2917,-.7552,-.3159;.7466,.5598,-.1631;1.7178,1.5633,.1644;3.1,1.2602,.2189;3.5612,-.0029,-.0138;2.9934,-2.0388,-.3973;-.641,.9417,-.309;1.3029,2.8894,.4408;3.792,2.0623,.4522;4.6194,-.2299,.0184;-.0174,3.218,.3831;-.9611,2.2483,-.0082;2.0557,3.6269,.6974;-.3462,4.2269,.6056;-1.9939,2.5588,-.1081;-1.8234,-.0104,-.8774;.4099,-1.9306,-.4884;.5313,-2.5586,-1.8342;1.5121,-3.022,-1.9239;-.2539,-3.3068,-1.9353;.4079,-1.7832,-2.5862;.5525,-2.9278,.6126;-.2315,-3.674,.4928;1.5324,-3.3964,.5597;.4273,-2.4072,1.5593;-.5635,-1.6043,-.4032;-2.4353,-1.1769,.5742;-3.3104,.9095,-1.5396; /ccc/products/gaussian-16-C.02/system/default/g16/g16 Output=cl_naphthalene_prot.log nprocshared=128 mem=30GB chk=cl_naphthalene_prot.chk # opt freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosymm pop=(regula 1/6=300,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=7,11=2,16=1,17=8,25=1,30=1,70=2201,71=1,72=13,74=-58/1,2,3 4//1 5/5=2,7=300,38=5,53=13/2 6/28=1,96=20/1 7/30=1/1,2,3,16 1/6=300,18=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 cl_naphthalene_prot 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 1 1 1 2 2 3 3 4 4 5 5 6 8 8 9 9 12 12 13 17 17 18 18 18 19 19 19 23 23 23 2 6 7 3 18 4 8 5 9 6 10 11 13 17 12 14 13 15 16 28 29 19 23 27 20 21 22 24 25 26 1.3691 1.4035 1.0839 1.4317 1.4795 1.4344 1.4466 1.4161 1.4167 1.3646 1.0847 1.0828 1.3784 1.621 1.3617 1.0847 1.4086 1.0842 1.0831 1.9602 1.8697 1.49 1.4924 1.0302 1.0884 1.0893 1.0871 1.0889 1.0875 1.0876 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 3 3 13 4 4 12 9 9 13 8 8 12 8 8 28 2 2 2 19 19 23 18 18 18 20 20 21 18 18 18 24 24 25 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 8 8 8 9 9 9 12 12 12 13 13 13 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 23 23 23 23 23 23 6 7 7 3 18 18 4 8 8 5 9 9 6 10 10 5 11 11 13 17 17 12 14 14 13 15 15 12 16 16 28 29 29 19 23 27 23 27 27 20 21 22 21 22 22 24 25 26 25 26 26 120.7281 120.3712 118.891 123.3784 115.5644 121.0126 114.15 126.6521 119.1978 121.3272 120.0725 118.6003 121.4316 118.2102 120.3581 118.7573 119.9289 121.2922 116.8049 125.4483 117.6399 120.1019 118.6419 121.2562 119.6831 120.6566 119.6327 123.8916 118.23 117.849 108.5136 114.5411 107.8658 113.054 112.8229 107.5691 112.1467 106.5747 103.936 109.1034 108.3324 108.3524 110.45 110.4256 110.1171 107.9335 109.7615 108.1397 110.3705 109.9362 110.6303 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 7 7 2 2 7 7 1 1 18 18 1 1 1 3 3 3 2 2 8 8 2 2 4 4 3 3 9 9 3 3 5 5 4 4 10 10 3 3 17 17 3 3 13 13 4 4 14 14 9 9 15 15 2 2 2 23 23 23 27 27 27 2 2 2 19 19 19 27 27 27 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 8 8 8 8 8 8 8 8 9 9 9 9 12 12 12 12 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 2 2 2 2 6 6 6 6 3 3 3 3 18 18 18 18 18 18 4 4 4 4 8 8 8 8 5 5 5 5 9 9 9 9 6 6 6 6 13 13 13 13 17 17 17 17 12 12 12 12 13 13 13 13 19 19 19 19 19 19 19 19 19 23 23 23 23 23 23 23 23 23 3 18 3 18 5 11 5 11 4 8 4 8 19 23 27 19 23 27 5 9 5 9 13 17 13 17 6 10 6 10 12 14 12 14 1 11 1 11 12 16 12 16 28 29 28 29 13 15 13 15 8 16 8 16 20 21 22 20 21 22 20 21 22 24 25 26 24 25 26 24 25 26 1.8532 -175.7355 -179.2934 3.1179 2.0507 -179.6167 -176.8195 1.5131 -5.0587 174.7865 172.4032 -7.7517 -68.9864 59.5931 173.63 113.363 -118.0575 -4.0206 4.681 -175.3604 -175.1767 4.7819 174.7959 -9.0669 -5.3659 170.7712 -1.2082 178.7935 178.8326 -1.1657 -0.6616 179.2893 179.2981 -0.751 -2.3311 179.3599 177.6671 -0.6419 2.105 -179.915 -174.3432 3.6368 81.327 -158.1054 -102.565 18.0027 -2.7174 179.1996 177.3331 -0.75 2.002 -175.9852 -179.8952 2.1177 68.5948 -171.1214 -51.6714 -60.3335 59.9503 179.4004 -173.4394 -53.1556 66.2945 171.3301 -68.3366 52.4383 -59.6209 60.7125 -178.5127 55.1079 175.4413 -63.7839 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 29 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00067 0.00343 0.00488 0.00893 0.01570 0.01733 0.01786 0.01968 0.02072 0.02098 0.02142 0.02180 0.02238 0.02290 0.02313 0.02335 0.02369 0.02623 0.03686 0.03958 0.05300 0.05798 0.06065 0.06179 0.06239 0.07031 0.09105 0.14242 0.15798 0.15955 0.15985 0.15995 0.16011 0.16041 0.16135 0.16173 0.16325 0.16508 0.16753 0.17427 0.18713 0.20482 0.21948 0.22064 0.22315 0.23365 0.23775 0.24065 0.24538 0.25269 0.26895 0.28668 0.30061 0.33939 0.34396 0.34826 0.34967 0.35122 0.35173 0.35188 0.35272 0.35434 0.35491 0.35569 0.35663 0.35740 0.35985 0.36836 0.37410 0.38399 0.40291 0.41851 0.42374 0.43044 0.43453 0.44027 0.48821 0.50663 0.51216 0.51606 1.25467 -2.51271957e-06 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 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 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 2.58658 2.65317 2.04302 2.69883 2.80171 2.69344 2.73227 2.67414 2.68378 2.57814 2.04857 2.04501 2.62158 2.92903 2.57277 2.04876 2.65871 2.04564 2.04752 3.37130 3.30671 2.83470 2.82493 1.93345 2.05694 2.05769 2.05626 2.05634 2.05374 2.05601 2.10542 2.11251 2.06514 2.13865 2.05723 2.08256 2.01244 2.20597 2.06321 2.11186 2.09654 2.07451 2.11143 2.06962 2.10208 2.08119 2.08720 2.11417 2.06286 2.25737 1.93939 2.11186 2.06548 2.10556 2.07985 2.11257 2.09029 2.14442 2.08178 2.05558 2.11290 2.14370 2.02557 1.94308 2.01976 1.86072 1.93703 1.88757 1.80434 1.88459 1.89284 1.90247 1.93297 1.92135 1.92860 1.87378 1.91829 1.89942 1.90693 1.92491 1.93937 -0.01394 3.02226 -3.13823 -0.10203 -0.05496 3.12417 3.06979 -0.03427 0.09054 -3.11261 -2.94419 0.13584 -1.71562 0.51738 2.51260 1.32408 -2.72611 -0.73088 -0.10286 3.01300 3.09496 -0.07236 -2.94881 0.44681 0.12962 -2.75794 0.04069 -3.11224 -3.07550 0.05476 -0.02870 3.13859 3.08771 -0.02818 0.04122 -3.13851 -3.08883 0.01463 -0.09272 3.10721 2.83897 -0.24428 0.60424 -2.58783 -2.29763 0.79349 0.07020 -3.10432 -3.09768 0.01098 -0.00809 3.07599 -3.11718 -0.03310 1.16378 -3.02390 -0.92327 -1.11304 0.98247 3.08309 -3.08075 -0.98524 1.11539 2.96155 -1.24931 0.87816 -1.08564 0.98669 3.11415 0.93427 3.00661 -1.14912 -0.00001 0.00001 -0.00000 -0.00003 -0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00000 0.00000 0.00002 -0.00004 0.00001 0.00000 -0.00000 0.00000 -0.00001 -0.00002 -0.00003 -0.00004 -0.00000 0.00001 -0.00000 -0.00001 0.00002 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00003 -0.00004 0.00000 -0.00002 0.00001 -0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00003 0.00003 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00005 0.00003 0.00001 0.00002 -0.00001 -0.00000 0.00000 -0.00000 -0.00003 0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00002 -0.00001 0.00002 0.00001 0.00000 -0.00002 -0.00000 -0.00002 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00003 0.00001 -0.00002 -0.00001 0.00001 -0.00004 -0.00003 -0.00001 -0.00001 -0.00002 0.00000 -0.00000 0.00002 0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00002 -0.00001 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 -0.00002 -0.00001 -0.00001 0.00003 0.00002 0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00003 -0.00002 0.00000 -0.00005 0.00001 0.00000 0.00001 -0.00002 0.00002 0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 0.00004 0.00000 -0.00001 -0.00002 -0.00002 0.00003 0.00001 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00003 -0.00003 0.00006 0.00002 -0.00004 -0.00001 0.00002 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0.00002 -0.00001 0.00003 0.00002 0.00001 0.00003 0.00002 -0.00001 -0.00002 -0.00001 0.00000 0.00004 -0.00004 0.00001 0.00001 -0.00003 0.00000 -0.00001 -0.00014 -0.00004 -0.00005 0.00001 0.00003 -0.00003 -0.00002 -0.00001 0.00000 0.00002 -0.00001 0.00005 0.00003 -0.00008 -0.00001 0.00001 0.00001 -0.00004 0.00005 -0.00000 0.00004 -0.00000 -0.00004 -0.00001 -0.00001 0.00002 -0.00004 -0.00001 0.00005 -0.00002 -0.00002 0.00005 0.00001 -0.00002 0.00000 -0.00000 -0.00001 0.00002 0.00001 -0.00001 -0.00001 0.00008 -0.00010 0.00001 -0.00003 0.00015 -0.00003 -0.00003 -0.00010 0.00003 -0.00001 -0.00002 -0.00000 -0.00001 -0.00001 0.00005 -0.00010 0.00003 -0.00000 -0.00023 0.00026 0.00005 0.00001 0.00014 -0.00018 -0.00005 0.00001 -0.00010 0.00020 0.00009 -0.00001 0.00005 -0.00014 -0.00008 -0.00026 -0.00021 -0.00011 -0.00014 -0.00008 0.00002 -0.00002 0.00002 -0.00007 -0.00004 -0.00007 -0.00011 -0.00002 -0.00006 0.00004 0.00012 0.00000 0.00009 0.00007 0.00006 0.00010 0.00010 -0.00004 0.00008 -0.00012 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-0.00007 0.00011 -0.00007 -0.00001 -0.00008 -0.00000 -0.00007 -0.00014 -0.00019 0.00005 -0.00000 0.00004 0.00004 0.00020 -0.00013 -0.00014 0.00002 0.00005 -0.00003 0.00010 0.00002 0.00015 0.00038 0.00009 0.00032 0.00006 0.00003 0.00013 0.00010 -0.00010 -0.00009 -0.00018 -0.00016 -0.00008 -0.00001 -0.00005 0.00002 -0.00014 -0.00006 -0.00033 -0.00025 -0.00040 -0.00071 -0.00018 -0.00049 0.00006 0.00007 0.00005 0.00006 0.00006 -0.00002 0.00005 -0.00003 -0.00060 -0.00060 -0.00058 -0.00064 -0.00064 -0.00062 -0.00071 -0.00071 -0.00069 -0.00035 -0.00048 -0.00047 -0.00043 -0.00056 -0.00055 -0.00046 -0.00060 -0.00059 2.58659 2.65316 2.04301 2.69882 2.80174 2.69345 2.73231 2.67414 2.68379 2.57814 2.04857 2.04501 2.62161 2.92898 2.57276 2.04876 2.65871 2.04564 2.04749 3.37115 3.30665 2.83468 2.82494 1.93346 2.05692 2.05767 2.05627 2.05635 2.05375 2.05601 2.10544 2.11250 2.06511 2.13866 2.05720 2.08256 2.01241 2.20598 2.06322 2.11190 2.09653 2.07448 2.11143 2.06962 2.10208 2.08117 2.08721 2.11418 2.06283 2.25736 1.93939 2.11187 2.06546 2.10557 2.07985 2.11257 2.09031 2.14443 2.08177 2.05557 2.11290 2.14366 2.02559 1.94294 2.01986 1.86073 1.93705 1.88749 1.80442 1.88459 1.89285 1.90241 1.93296 1.92136 1.92863 1.87371 1.91830 1.89943 1.90685 1.92504 1.93937 -0.01382 3.02219 -3.13812 -0.10210 -0.05497 3.12409 3.06979 -0.03434 0.09040 -3.11280 -2.94414 0.13584 -1.71558 0.51742 2.51281 1.32394 -2.72625 -0.73086 -0.10281 3.01298 3.09506 -0.07234 -2.94867 0.44718 0.12971 -2.75762 0.04074 -3.11221 -3.07537 0.05486 -0.02880 3.13850 3.08754 -0.02834 0.04114 -3.13852 -3.08888 0.01465 -0.09286 3.10715 2.83865 -0.24453 0.60384 -2.58854 -2.29781 0.79299 0.07026 -3.10425 -3.09763 0.01104 -0.00803 3.07597 -3.11713 -0.03312 1.16318 -3.02450 -0.92385 -1.11368 0.98183 3.08247 -3.08146 -0.98595 1.11470 2.96120 -1.24978 0.87769 -1.08607 0.98613 3.11360 0.93381 3.00601 -1.14970 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000055 0.000014 0.001665 0.000323 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.835296e-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 1 1 1 2 2 3 3 4 4 5 5 6 8 8 9 9 12 12 13 17 17 18 18 18 19 19 19 23 23 23 2 6 7 3 18 4 8 5 9 6 10 11 13 17 12 14 13 15 16 28 29 19 23 27 20 21 22 24 25 26 1.3688 1.404 1.0811 1.4282 1.4826 1.4253 1.4459 1.4151 1.4202 1.3643 1.0841 1.0822 1.3873 1.55 1.3614 1.0842 1.4069 1.0825 1.0835 1.784 1.7498 1.5001 1.4949 1.0231 1.0885 1.0889 1.0881 1.0882 1.0868 1.088 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 3 3 13 4 4 12 9 9 13 8 8 12 8 8 28 2 2 2 19 19 23 18 18 18 20 20 21 18 18 18 24 24 25 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 8 8 8 9 9 9 12 12 12 13 13 13 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 23 23 23 23 23 23 6 7 7 3 18 18 4 8 8 5 9 9 6 10 10 5 11 11 13 17 17 12 14 14 13 15 15 12 16 16 28 29 29 19 23 27 23 27 27 20 21 22 21 22 22 24 25 26 25 26 26 120.6315 121.0377 118.3237 122.5357 117.8705 119.3217 115.3043 126.3928 118.2132 121.0009 120.1226 118.8605 120.9762 118.5804 120.4402 119.2435 119.5879 121.1328 118.1934 129.3378 111.1189 121.0006 118.3432 120.6396 119.1666 121.0415 119.7651 122.866 119.2773 117.776 121.0604 122.8247 116.0564 111.3303 115.7236 106.6115 110.9839 108.1496 103.381 107.9792 108.452 109.0035 110.7509 110.0853 110.5005 107.3597 109.9097 108.8286 109.2591 110.2891 111.118 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 7 7 2 2 7 7 1 1 18 18 1 1 1 3 3 3 2 2 8 8 2 2 4 4 3 3 9 9 3 3 5 5 4 4 10 10 3 3 17 17 3 3 13 13 4 4 14 14 9 9 15 15 2 2 2 23 23 23 27 27 27 2 2 2 19 19 19 27 27 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 8 8 8 8 8 8 8 8 9 9 9 9 12 12 12 12 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 2 2 2 2 6 6 6 6 3 3 3 3 18 18 18 18 18 18 4 4 4 4 8 8 8 8 5 5 5 5 9 9 9 9 6 6 6 6 13 13 13 13 17 17 17 17 12 12 12 12 13 13 13 13 19 19 19 19 19 19 19 19 19 23 23 23 23 23 23 23 23 3 18 3 18 5 11 5 11 4 8 4 8 19 23 27 19 23 27 5 9 5 9 13 17 13 17 6 10 6 10 12 14 12 14 1 11 1 11 12 16 12 16 28 29 28 29 13 15 13 15 8 16 8 16 20 21 22 20 21 22 20 21 22 24 25 26 24 25 26 24 25 -0.7989 173.1627 -179.8075 -5.8459 -3.1491 179.0016 175.8859 -1.9634 5.1875 -178.3396 -168.6898 7.7831 -98.298 29.6436 143.9616 75.864 -156.1944 -41.8765 -5.8935 172.6324 177.3282 -4.1459 -168.9546 25.6002 7.4267 -158.0185 2.3312 -178.3184 -176.2129 3.1374 -1.6443 179.8281 176.913 -1.6146 2.3615 -179.8235 -176.9768 0.8382 -5.3126 178.0298 162.6612 -13.9964 34.6204 -148.2719 -131.6443 45.4634 4.0223 -177.8647 -177.4839 0.6291 -0.4637 176.2412 -178.6012 -1.8963 66.6796 -173.2567 -52.8995 -63.7727 56.2911 176.6483 -176.5139 -56.4501 63.9071 169.6842 -71.5799 50.3147 -62.2027 56.5332 178.4278 53.5299 172.2658 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 (5D, 7F) 1 6 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 6 No pseudopotential on this center. 6 6 No pseudopotential on this center. 7 1 No pseudopotential on this center. 8 6 No pseudopotential on this center. 9 6 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 1 No pseudopotential on this center. 15 1 No pseudopotential on this center. 16 1 No pseudopotential on this center. 17 5 No pseudopotential on this center. 18 7 No pseudopotential on this center. 19 6 No pseudopotential on this center. 20 1 No pseudopotential on this center. 21 1 No pseudopotential on this center. 22 1 No pseudopotential on this center. 23 6 No pseudopotential on this center. 24 1 No pseudopotential on this center. 25 1 No pseudopotential on this center. 26 1 No pseudopotential on this center. 27 1 No pseudopotential on this center. 28 17 No pseudopotential on this center. 29 17 No pseudopotential on this center. 29 29 29 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 0 239.8521 AuxInfo=1/0/N:19,23,12,6,9,5,13,1,4,8,2,3,17,28,29,18/E:(1,2)(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.4/rA:29nC3C3C3C3C3C3HC3C3HHC3C3HHHBN4CHHHCHHHHClCl/rB:s1;s2;s3;s4;s1s5;s1;s3;s4;s5;s6;s9;s8s12;s9;s12;s13;s8;s2;s18;s19;s19;s19;s18;s23;s23;s23;s18;s17;s17;/rC:2.6329,-1.0254,-.2639;1.2917,-.7552,-.3159;.7466,.5598,-.1631;1.7178,1.5633,.1644;3.1,1.2602,.2189;3.5612,-.0029,-.0138;2.9934,-2.0388,-.3973;-.641,.9417,-.309;1.3029,2.8894,.4408;3.792,2.0622,.4522;4.6194,-.23,.0184;-.0174,3.218,.3831;-.9611,2.2483,-.0082;2.0557,3.6269,.6974;-.3462,4.2269,.6056;-1.9939,2.5588,-.1081;-1.8234,-.0104,-.8774;.4099,-1.9306,-.4885;.5313,-2.5586,-1.8342;1.5121,-3.022,-1.9239;-.2539,-3.3068,-1.9353;.4079,-1.7832,-2.5862;.5525,-2.9278,.6126;-.2315,-3.674,.4928;1.5324,-3.3964,.5597;.4273,-2.4072,1.5593;-.5635,-1.6043,-.4032;-2.4353,-1.1769,.5742;-3.3104,.9095,-1.5396; 0.000000 1.369131 0.000000 2.466022 1.431728 0.000000 2.778864 2.405773 1.434393 0.000000 2.382225 2.760018 2.484944 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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 1 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|2 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|3 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 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|5 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|6 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|7 H 1S|2S|3S|4S|5PX|5PY|5PZ|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 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|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 H 1S|2S|3S|4S|5PX|5PY|5PZ|15 H 1S|2S|3S|4S|5PX|5PY|5PZ|16 H 1S|2S|3S|4S|5PX|5PY|5PZ|17 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|18 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|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 H 1S|2S|3S|4S|5PX|5PY|5PZ|21 H 1S|2S|3S|4S|5PX|5PY|5PZ|22 H 1S|2S|3S|4S|5PX|5PY|5PZ|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 H 1S|2S|3S|4S|5PX|5PY|5PZ|25 H 1S|2S|3S|4S|5PX|5PY|5PZ|26 H 1S|2S|3S|4S|5PX|5PY|5PZ|27 H 1S|2S|3S|4S|5PX|5PY|5PZ|28 Cl 1S|2S|3S|4S|5S|6S|7S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|11PX|11PY|11PZ|12PX|12PY|12PZ|13D 0|13D+1|13D-1|13D+2|13D-2|29 Cl 1S|2S|3S|4S|5S|6S|7S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|11PX|11PY|11PZ|12PX|12PY|12PZ|13D 0|13D+1|13D-1|13D+2|13D-2 1.10439 0.88461 0.23414 0.23723 0.17105 0.75586 0.52173 0.53329 0.43455 0.46191 0.15730 0.25397 0.34209 0.11244 -0.19154 0.08096 0.08531 0.00535 0.01186 0.00480 0.02067 0.01484 1.10447 0.88469 0.22580 0.20301 0.19897 0.75086 0.51276 0.48711 0.49428 0.42351 0.13877 0.10193 0.36250 0.27846 0.00815 0.00629 -0.16054 0.00676 0.01161 0.01222 0.02151 0.03074 1.10444 0.88486 0.22918 0.22609 0.17366 0.75837 0.53343 0.52453 0.45063 0.38325 0.17362 0.18858 0.36167 -0.02501 -0.00759 0.00679 0.06526 0.00492 0.01112 0.01067 0.02160 0.02287 1.10441 0.88484 0.23123 0.23317 0.17106 0.76206 0.53085 0.53437 0.44703 0.36401 0.17548 0.19144 0.34567 -0.21678 -0.17481 -0.07213 -0.04118 0.00516 0.00995 0.01062 0.02247 0.02394 1.10444 0.88461 0.22860 0.24413 0.16493 0.76161 0.52345 0.53738 0.42266 0.45825 0.18624 0.20697 0.33218 0.09216 0.06492 -0.01036 0.03295 0.00430 0.00702 0.00879 0.01709 0.02143 1.10439 0.88466 0.23053 0.24009 0.17085 0.75620 0.52435 0.53329 0.43756 0.44537 0.25742 0.15479 0.34692 0.19033 0.08374 0.01040 0.02414 0.00409 0.00498 0.01059 0.01983 0.01912 0.27143 0.48862 0.02815 -0.01395 0.00583 0.01455 0.00569 1.10437 0.88484 0.22377 0.23397 0.17858 0.74515 0.52797 0.53695 0.45396 0.43426 0.14971 0.21786 0.40217 0.09823 -0.13262 -0.49581 -0.04167 0.00432 0.00798 0.00780 0.01630 0.01857 1.10446 0.88459 0.24109 0.23063 0.16417 0.76421 0.53218 0.52818 0.41861 0.45484 0.22250 0.18524 0.32462 -0.00347 0.01156 0.00903 0.04164 0.00500 0.00818 0.00748 0.01639 0.02185 0.27057 0.48852 0.01619 -0.02015 0.00900 0.01034 0.00544 0.27057 0.48747 -0.00186 -0.05575 0.01431 0.00458 0.00595 1.10439 0.88464 0.23740 0.23351 0.17125 0.75620 0.52891 0.52857 0.43770 0.45423 0.16605 0.24082 0.34356 0.31130 0.03671 0.07158 0.01004 0.00456 0.00891 0.00538 0.01993 0.01906 1.10452 0.88459 0.23510 0.23809 0.15684 0.76593 0.53290 0.53250 0.40454 0.47207 0.28212 0.15623 0.32187 -0.12190 0.14010 -0.26914 0.01243 0.00410 0.00478 0.01237 0.02099 0.01896 0.27073 0.48739 0.01185 -0.03711 0.00958 0.00984 0.00525 0.27052 0.48767 0.00026 -0.05445 0.00484 0.01436 0.00555 0.27197 0.47846 0.02252 -0.04534 0.01460 0.00520 0.00553 1.13307 0.85429 0.18554 0.10719 0.12130 0.67828 0.43747 0.28485 0.33972 0.35604 0.14461 0.15906 0.07133 0.37808 0.12877 0.09655 0.07941 0.04009 0.04496 0.03105 0.03599 0.03588 1.09542 0.89596 0.27213 0.25451 0.25751 0.85852 0.62398 0.60053 0.60645 0.67848 0.40977 0.38767 0.39380 -0.46442 -0.02177 -0.01900 -0.08100 0.00823 0.00716 0.00822 0.00785 0.00656 1.10441 0.88475 0.23562 0.23708 0.16257 0.74359 0.55285 0.55371 0.41757 0.52797 0.34383 0.36181 0.11165 0.16432 0.03162 -0.00052 -0.03555 0.02195 0.00889 0.00713 0.00731 0.00957 0.26965 0.46651 -0.00576 -0.00714 0.01185 0.00525 0.00453 0.26972 0.46975 -0.00294 -0.00678 0.00902 0.00925 0.00365 0.26953 0.46529 -0.00115 0.00674 0.00573 0.01272 0.00431 1.10438 0.88481 0.23288 0.17627 0.22794 0.74064 0.54647 0.44351 0.53833 0.54279 0.34664 0.16479 0.31642 0.10011 -0.01361 -0.02261 -0.02268 0.01374 0.00601 0.00978 0.01229 0.01349 0.26992 0.46639 -0.00817 -0.00854 0.00940 0.00748 0.00491 0.27095 0.46803 0.01054 0.01270 0.01159 0.00478 0.00611 0.26943 0.46232 -0.00835 0.00066 0.00477 0.00296 0.01396 0.26309 0.38935 0.15446 0.10088 0.02522 0.00887 0.01222 0.77754 1.18739 0.89490 1.08788 0.99361 1.06298 -0.06498 -0.12854 -0.08555 -0.07007 1.54111 1.54454 1.54545 0.43054 0.42409 0.42240 0.39065 0.35663 0.34680 1.06978 0.95347 0.92493 0.50523 0.38612 0.31967 0.00443 0.00296 0.00838 0.00229 0.00149 0.77754 1.18740 0.89479 1.08798 0.99485 1.06019 -0.12154 -0.04409 -0.10892 -0.07146 1.54520 1.54208 1.54368 0.42270 0.42867 0.42565 0.35209 0.38104 0.36562 0.91442 1.03675 0.97799 0.30343 0.50651 0.39781 0.00249 0.00881 0.00142 0.00498 0.00261 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 C C C C C C H C C H H C C H H H B N C H H H C H H H H Cl Cl -0.236794 -0.103858 -0.102947 0.457183 -0.293754 -0.453621 0.199692 0.423333 -0.172988 0.220099 0.274723 -0.574725 0.090004 0.242461 0.271237 0.247056 -0.743530 0.213438 -0.452109 0.255118 0.248333 0.236834 -0.362394 0.258606 0.215303 0.254256 0.045900 0.163856 0.179289 1.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 61 62 63 64 65 66 67 68 69 70 O O O O O V V V V V -0.466190 -0.460599 -0.442009 -0.399597 -0.373322 -0.082101 -0.045210 -0.026034 -0.006317 0.009038 2.082718 2.280783 1.394805 1.165921 1.259351 1.311037 1.342008 1.314351 0.262128 0.244448 1.460617720117D+03 4.4417 -4.7928 -2.0078 6.8360 -86.1347 -62.8655 -102.7455 -3.8594 3.1323 4.1058 -2.2194 21.0497 -18.8303 -3.8594 3.1323 4.1058 58.7980 -30.8113 9.7972 25.8077 5.4023 18.5650 -7.5702 -23.3184 -4.6074 5.0241 -2450.2857 -1589.7778 -515.9574 -47.9958 -35.4709 -53.1523 11.7822 -123.2727 32.8264 -694.2370 -546.6433 -420.2138 13.4140 -18.9479 -20.0505 0 -1464.975553 6.633E-9 1.89E-5 -1.6500922,15.6499372,-13.999845,-2.8693616,2.3288021,3.0525871 C01 [X(C12H13B1Cl2N1)] 1.7867317 -1.8437204 -0.6526651 -0.000006350 0.000012082 -0.000026105 0.000005643 0.000016244 -0.000001185 -0.000006114 -0.000015392 0.000009643 -0.000005711 -0.000006071 0.000009258 -0.000000099 0.000013991 -0.000004160 0.000016123 0.000012040 -0.000014678 0.000015207 0.000011578 -0.000013826 -0.000045637 -0.000027658 0.000007196 -0.000023523 0.000000629 0.000010381 -0.000011809 0.000010336 0.000004339 0.000005133 0.000014767 -0.000014944 -0.000030596 -0.000003842 0.000025348 -0.000019799 0.000016073 0.000016631 -0.000017813 0.000007237 0.000014189 -0.000026822 -0.000002701 0.000029089 -0.000013366 -0.000016080 0.000032332 0.000024937 -0.000054981 0.000013521 0.000015840 -0.000030188 -0.000005428 0.000006291 0.000007587 0.000002204 0.000000207 0.000024739 -0.000013419 0.000015675 0.000008259 -0.000004143 -0.000010667 0.000030281 0.000012728 0.000010954 -0.000023005 0.000002407 0.000030977 -0.000007939 -0.000051305 0.000015397 0.000003897 -0.000037191 0.000033350 0.000010041 -0.000026628 -0.000005086 0.000002281 -0.000014540 0.000012025 -0.000002833 -0.000000273 0.000015633 -0.000011371 0.000038558 239.8521 AuxInfo=1/0/N:19,23,12,6,9,5,13,1,4,8,2,3,17,28,29,18/E:(1,2)(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.4/rA:29nC3C3C3C3C3C3HC3C3HHC3C3HHHBN4CHHHCHHHHClCl/rB:s1;s2;s3;s4;s1s5;s1;s3;s4;s5;s6;s9;s8s12;s9;s12;s13;s8;s2;s18;s19;s19;s19;s18;s23;s23;s23;s18;s17;s17;/rC:2.5757,-1.1013,.2983;1.2642,-.8219,.0235;.7495,.5102,.008;1.719,1.5399,.1847;3.0667,1.2287,.4835;3.4868,-.0668,.5646;2.9403,-2.1191,.3004;-.6218,.8972,-.2374;1.3479,2.9021,.0311;3.7653,2.0433,.6372;4.5162,-.3077,.7957;.0781,3.2479,-.3176;-.8965,2.2412,-.444;2.1077,3.662,.1748;-.1969,4.284,-.4683;-1.913,2.5469,-.6614;-1.9254,.088,-.0176;.3909,-1.9427,-.3998;.2421,-1.985,-1.8919;1.2114,-2.2356,-2.3192;-.4979,-2.7433,-2.1431;-.0799,-1.007,-2.2437;.7545,-3.2884,.1403;-.0639,-3.9653,-.0967;1.664,-3.6449,-.3359;.8806,-3.2117,1.2183;-.5308,-1.7653,.0075;-2.0811,-1.0546,1.3436;-3.3441,.2837,-1.0231; Gaussian 16 GINC-IRENE5527 PENASFRA cl_naphthalene_prot AS64L-G16RevC.02 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 0 239.8521 AuxInfo=1/0/N:19,23,12,6,9,5,13,1,4,8,2,3,17,28,29,18/E:(1,2)(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.4/rA:29nC3C3C3C3C3C3HC3C3HHC3C3HHHBN4CHHHCHHHHClCl/rB:s1;s2;s3;s4;s1s5;s1;s3;s4;s5;s6;s9;s8s12;s9;s12;s13;s8;s2;s18;s19;s19;s19;s18;s23;s23;s23;s18;s17;s17;/rC:2.5757,-1.1013,.2983;1.2642,-.8219,.0235;.7495,.5102,.008;1.719,1.5399,.1847;3.0667,1.2287,.4835;3.4868,-.0668,.5646;2.9403,-2.1191,.3004;-.6218,.8972,-.2374;1.3479,2.9021,.0311;3.7653,2.0433,.6372;4.5162,-.3077,.7957;.0781,3.2479,-.3176;-.8965,2.2412,-.444;2.1077,3.662,.1748;-.1969,4.284,-.4683;-1.913,2.5469,-.6614;-1.9254,.088,-.0176;.3909,-1.9427,-.3998;.2421,-1.985,-1.8919;1.2114,-2.2356,-2.3192;-.4979,-2.7433,-2.1431;-.0799,-1.007,-2.2437;.7545,-3.2884,.1403;-.0639,-3.9653,-.0967;1.664,-3.6449,-.3359;.8806,-3.2117,1.2183;-.5308,-1.7653,.0075;-2.0811,-1.0546,1.3436;-3.3441,.2837,-1.0231; cl_naphthalene_prot Redundant internal coordinates found in file. (old form). Charge = 1 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 1 1 1 2 2 3 3 4 4 5 5 6 8 8 9 9 12 12 13 17 17 18 18 18 19 19 19 23 23 23 2 6 7 3 18 4 8 5 9 6 10 11 13 17 12 14 13 15 16 28 29 19 23 27 20 21 22 24 25 26 1.3688 1.404 1.0811 1.4282 1.4826 1.4253 1.4459 1.4151 1.4202 1.3643 1.0841 1.0822 1.3873 1.55 1.3614 1.0842 1.4069 1.0825 1.0835 1.784 1.7498 1.5001 1.4949 1.0231 1.0885 1.0889 1.0881 1.0882 1.0868 1.088 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 3 3 13 4 4 12 9 9 13 8 8 12 8 8 28 2 2 2 19 19 23 18 18 18 20 20 21 18 18 18 24 24 25 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 8 8 8 9 9 9 12 12 12 13 13 13 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 23 23 23 23 23 23 6 7 7 3 18 18 4 8 8 5 9 9 6 10 10 5 11 11 13 17 17 12 14 14 13 15 15 12 16 16 28 29 29 19 23 27 23 27 27 20 21 22 21 22 22 24 25 26 25 26 26 120.6315 121.0377 118.3237 122.5357 117.8705 119.3217 115.3043 126.3928 118.2132 121.0009 120.1226 118.8605 120.9762 118.5804 120.4402 119.2435 119.5879 121.1328 118.1934 129.3378 111.1189 121.0006 118.3432 120.6396 119.1666 121.0415 119.7651 122.866 119.2773 117.776 121.0604 122.8247 116.0564 111.3303 115.7236 106.6115 110.9839 108.1496 103.381 107.9792 108.452 109.0035 110.7509 110.0853 110.5005 107.3597 109.9097 108.8286 109.2591 110.2891 111.118 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 6 6 7 7 2 2 7 7 1 1 18 18 1 1 1 3 3 3 2 2 8 8 2 2 4 4 3 3 9 9 3 3 5 5 4 4 10 10 3 3 17 17 3 3 13 13 4 4 14 14 9 9 15 15 2 2 2 23 23 23 27 27 27 2 2 2 19 19 19 27 27 27 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 8 8 8 8 8 8 8 8 9 9 9 9 12 12 12 12 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 2 2 2 2 6 6 6 6 3 3 3 3 18 18 18 18 18 18 4 4 4 4 8 8 8 8 5 5 5 5 9 9 9 9 6 6 6 6 13 13 13 13 17 17 17 17 12 12 12 12 13 13 13 13 19 19 19 19 19 19 19 19 19 23 23 23 23 23 23 23 23 23 3 18 3 18 5 11 5 11 4 8 4 8 19 23 27 19 23 27 5 9 5 9 13 17 13 17 6 10 6 10 12 14 12 14 1 11 1 11 12 16 12 16 28 29 28 29 13 15 13 15 8 16 8 16 20 21 22 20 21 22 20 21 22 24 25 26 24 25 26 24 25 26 -0.7989 173.1627 -179.8075 -5.8459 -3.1491 179.0016 175.8859 -1.9634 5.1875 -178.3396 -168.6898 7.7831 -98.298 29.6436 143.9616 75.864 -156.1944 -41.8765 -5.8935 172.6324 177.3282 -4.1459 -168.9546 25.6002 7.4267 -158.0185 2.3312 -178.3184 -176.2129 3.1374 -1.6443 179.8281 176.913 -1.6146 2.3615 -179.8235 -176.9768 0.8382 -5.3126 178.0298 162.6612 -13.9964 34.6204 -148.2719 -131.6443 45.4634 4.0223 -177.8647 -177.4839 0.6291 -0.4637 176.2412 -178.6012 -1.8963 66.6796 -173.2567 -52.8995 -63.7727 56.2911 176.6483 -176.5139 -56.4501 63.9071 169.6842 -71.5799 50.3147 -62.2027 56.5332 178.4278 53.5299 172.2658 -65.8396 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. -0.00077 0.00091 0.00182 0.00587 0.01062 0.01404 0.01566 0.01737 0.01793 0.01939 0.02226 0.02269 0.02412 0.02470 0.02513 0.02625 0.02756 0.02796 0.03112 0.04065 0.04699 0.04736 0.04841 0.04896 0.05051 0.05416 0.07435 0.11241 0.11438 0.11975 0.12262 0.12382 0.12439 0.12840 0.12957 0.13651 0.15032 0.16020 0.16636 0.17314 0.17549 0.18134 0.18408 0.18651 0.18886 0.19491 0.20104 0.20393 0.21051 0.21501 0.23319 0.26518 0.26712 0.28109 0.29402 0.30982 0.31460 0.32882 0.33952 0.35155 0.35257 0.35412 0.35522 0.35637 0.35909 0.35948 0.36285 0.36446 0.36499 0.36661 0.36782 0.38357 0.41390 0.41464 0.41901 0.45172 0.48714 0.51776 0.52465 0.52791 0.74573 Angle between quadratic step and forces= 66.52 degrees. 1 2 3 0.02477212 0.00026234 0.00000003 0.00014308 0.00000268 0.00000268 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 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 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 2.58658 2.65317 2.04302 2.69883 2.80171 2.69344 2.73227 2.67414 2.68378 2.57814 2.04857 2.04501 2.62158 2.92903 2.57277 2.04876 2.65871 2.04564 2.04752 3.37130 3.30671 2.83470 2.82493 1.93345 2.05694 2.05769 2.05626 2.05634 2.05374 2.05601 2.10542 2.11251 2.06514 2.13865 2.05723 2.08256 2.01244 2.20597 2.06321 2.11186 2.09654 2.07451 2.11143 2.06962 2.10208 2.08119 2.08720 2.11417 2.06286 2.25737 1.93939 2.11186 2.06548 2.10556 2.07985 2.11257 2.09029 2.14442 2.08178 2.05558 2.11290 2.14370 2.02557 1.94308 2.01976 1.86072 1.93703 1.88757 1.80434 1.88459 1.89284 1.90247 1.93297 1.92135 1.92860 1.87378 1.91829 1.89942 1.90693 1.92491 1.93937 -0.01394 3.02226 -3.13823 -0.10203 -0.05496 3.12417 3.06979 -0.03427 0.09054 -3.11261 -2.94419 0.13584 -1.71562 0.51738 2.51260 1.32408 -2.72611 -0.73088 -0.10286 3.01300 3.09496 -0.07236 -2.94881 0.44681 0.12962 -2.75794 0.04069 -3.11224 -3.07550 0.05476 -0.02870 3.13859 3.08771 -0.02818 0.04122 -3.13851 -3.08883 0.01463 -0.09272 3.10721 2.83897 -0.24428 0.60424 -2.58783 -2.29763 0.79349 0.07020 -3.10432 -3.09768 0.01098 -0.00809 3.07599 -3.11718 -0.03310 1.16378 -3.02390 -0.92327 -1.11304 0.98247 3.08309 -3.08075 -0.98524 1.11539 2.96155 -1.24931 0.87816 -1.08564 0.98669 3.11415 0.93427 3.00661 -1.14912 -0.00001 0.00001 -0.00000 -0.00003 -0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00000 0.00000 0.00002 -0.00004 0.00001 0.00000 -0.00000 0.00000 -0.00001 -0.00002 -0.00003 -0.00004 -0.00000 0.00001 -0.00000 -0.00001 0.00002 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00003 -0.00004 0.00000 -0.00002 0.00001 -0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00003 0.00003 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00005 0.00003 0.00001 0.00002 -0.00001 -0.00000 0.00000 -0.00000 -0.00003 0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00002 -0.00001 0.00002 0.00001 0.00000 -0.00002 -0.00000 -0.00002 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00003 0.00001 -0.00002 -0.00001 0.00001 -0.00004 -0.00003 -0.00001 -0.00001 -0.00002 0.00000 -0.00000 0.00002 0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00002 -0.00001 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 -0.00002 -0.00001 -0.00001 0.00003 0.00002 0.00002 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00055 0.00018 -0.00033 0.00066 -0.00089 -0.00062 0.00011 0.00019 0.00011 -0.00006 -0.00002 -0.00017 -0.00075 0.00030 0.00009 0.00018 0.00004 -0.00008 -0.00077 0.00012 0.00073 -0.00096 0.00047 0.00029 -0.00000 0.00007 -0.00015 -0.00012 -0.00032 -0.00071 0.00052 0.00014 -0.00038 0.00213 -0.00248 0.00085 -0.00163 0.00066 -0.00077 -0.00065 0.00138 -0.00017 -0.00000 0.00017 0.00039 -0.00027 -0.00023 -0.00015 -0.00401 0.00352 -0.00012 0.00003 0.00007 0.00018 -0.00030 0.00007 -0.00058 -0.00019 0.00076 -0.00135 0.00050 0.00084 -0.00325 0.00072 0.00066 -0.00150 0.00126 0.00282 -0.00067 0.00038 -0.00049 0.00022 0.00035 0.00017 0.00072 -0.00184 0.00002 0.00150 -0.00016 -0.00023 -0.00330 -0.01149 0.00010 -0.00809 -0.00309 0.00029 -0.00639 -0.00301 0.00811 0.00566 0.01615 0.01369 -0.02249 -0.02696 -0.02264 -0.03029 -0.03476 -0.03044 -0.00689 -0.00835 -0.00456 -0.00602 0.00852 0.01142 0.00600 0.00890 0.00098 0.00064 0.00245 0.00211 0.00135 0.00261 -0.00011 0.00115 0.00419 0.00075 0.00453 0.00110 -0.00137 -0.00122 -0.00474 -0.00459 -0.01088 -0.01108 -0.00780 -0.00800 0.00334 0.00145 0.00205 0.00016 -0.00334 -0.00352 -0.00147 -0.00164 -0.00436 -0.00426 -0.00411 -0.00136 -0.00125 -0.00111 -0.00463 -0.00452 -0.00438 0.00915 0.01035 0.00892 0.00383 0.00503 0.00360 0.00614 0.00734 0.00591 -0.00005 0.00055 0.00018 -0.00033 0.00066 -0.00089 -0.00062 0.00011 0.00019 0.00011 -0.00006 -0.00002 -0.00017 -0.00075 0.00030 0.00009 0.00019 0.00004 -0.00008 -0.00077 0.00012 0.00073 -0.00096 0.00047 0.00029 -0.00000 0.00007 -0.00015 -0.00012 -0.00032 -0.00071 0.00052 0.00014 -0.00039 0.00212 -0.00248 0.00084 -0.00162 0.00065 -0.00077 -0.00065 0.00139 -0.00017 0.00000 0.00017 0.00039 -0.00027 -0.00023 -0.00016 -0.00401 0.00352 -0.00013 0.00003 0.00007 0.00018 -0.00030 0.00007 -0.00058 -0.00019 0.00076 -0.00135 0.00050 0.00084 -0.00325 0.00071 0.00066 -0.00151 0.00126 0.00282 -0.00067 0.00038 -0.00049 0.00022 0.00035 0.00017 0.00072 -0.00184 0.00002 0.00151 -0.00016 -0.00024 -0.00330 -0.01150 0.00011 -0.00810 -0.00309 0.00029 -0.00640 -0.00301 0.00812 0.00566 0.01614 0.01369 -0.02249 -0.02695 -0.02264 -0.03029 -0.03476 -0.03044 -0.00690 -0.00835 -0.00456 -0.00602 0.00852 0.01141 0.00601 0.00890 0.00098 0.00064 0.00245 0.00211 0.00135 0.00261 -0.00011 0.00115 0.00419 0.00075 0.00453 0.00110 -0.00137 -0.00122 -0.00475 -0.00459 -0.01088 -0.01108 -0.00780 -0.00800 0.00334 0.00145 0.00205 0.00016 -0.00334 -0.00352 -0.00147 -0.00164 -0.00436 -0.00425 -0.00411 -0.00136 -0.00125 -0.00111 -0.00463 -0.00453 -0.00438 0.00915 0.01035 0.00892 0.00383 0.00503 0.00360 0.00614 0.00734 0.00591 2.58653 2.65372 2.04319 2.69850 2.80238 2.69255 2.73165 2.67425 2.68397 2.57826 2.04851 2.04499 2.62141 2.92828 2.57307 2.04885 2.65890 2.04568 2.04744 3.37053 3.30683 2.83543 2.82397 1.93392 2.05723 2.05768 2.05633 2.05618 2.05362 2.05569 2.10470 2.11302 2.06528 2.13826 2.05935 2.08007 2.01328 2.20435 2.06386 2.11109 2.09588 2.07590 2.11126 2.06962 2.10225 2.08158 2.08693 2.11393 2.06270 2.25336 1.94291 2.11173 2.06551 2.10563 2.08003 2.11227 2.09036 2.14384 2.08159 2.05634 2.11155 2.14420 2.02640 1.93983 2.02047 1.86138 1.93553 1.88883 1.80716 1.88392 1.89323 1.90198 1.93319 1.92170 1.92876 1.87450 1.91645 1.89943 1.90844 1.92475 1.93914 -0.01724 3.01076 -3.13813 -0.11013 -0.05805 3.12446 3.06339 -0.03728 0.09866 -3.10695 -2.92805 0.14953 -1.73811 0.49042 2.48996 1.29379 -2.76086 -0.76132 -0.10976 3.00465 3.09040 -0.07838 -2.94029 0.45822 0.13563 -2.74905 0.04167 -3.11160 -3.07304 0.05687 -0.02735 3.14120 3.08760 -0.02703 0.04540 -3.13776 -3.08429 0.01573 -0.09409 3.10599 2.83423 -0.24888 0.59336 -2.59891 -2.30543 0.78549 0.07354 -3.10287 -3.09563 0.01114 -0.01143 3.07247 -3.11864 -0.03474 1.15942 -3.02815 -0.92738 -1.11440 0.98121 3.08199 -3.08538 -0.98977 1.11101 2.97070 -1.23895 0.88708 -1.08182 0.99172 3.11775 0.94041 3.01395 -1.14321 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000055 0.000014 0.089411 0.024782 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.468430e-06 0.000000 1.368757 0.000000 2.452718 1.428161 0.000000 2.778982 2.410653 1.425306 0.000000 2.388306 2.768681 2.472175 1.415096 0.000000 1.403998 2.408943 2.852267 2.418903 1.364295 0.000000 1.081117 2.137352 3.434757 3.859155 3.355124 2.140176 0.000000 3.808490 2.565239 1.445857 2.463837 3.772863 4.295701 4.698406 0.000000 4.195976 3.725041 2.465799 1.420196 2.441218 3.697875 5.274536 2.823390 0.000000 3.379051 3.852446 3.441083 2.155325 1.084059 2.129577 4.256641 4.617875 2.636080 0.000000 2.154695 3.381736 3.934115 3.407579 2.135197 1.082173 2.451505 5.377548 4.574520 2.473081 0.000000 5.053019 4.252919 2.837672 2.421201 3.694736 4.835828 6.113814 2.454055 1.361450 3.994794 5.794757 0.000000 4.876409 3.777593 2.431117 2.779933 4.194371 5.055480 5.855498 1.387279 2.387467 4.789656 6.109965 1.406929 0.000000 4.787763 4.565085 3.436063 2.157386 2.633600 3.994680 5.842025 3.906958 1.084155 2.362519 4.684523 2.129180 3.380430 0.000000 6.105437 5.333656 3.919801 3.409858 4.570792 5.793637 7.171632 3.421229 2.131969 4.684221 6.700388 1.082505 2.159501 2.472205 0.000000 5.863337 4.681144 3.418426 3.862825 5.276953 6.123136 6.800778 2.137445 3.352499 5.846645 7.183809 2.138742 1.083499 4.255497 2.449536 0.000000 4.666276 3.317134 2.708149 3.928169 5.145221 5.445655 5.352284 1.549974 4.316937 6.052739 6.504805 3.753542 2.424140 5.392248 4.560433 2.541766 0.000000 2.443137 1.482601 2.512286 3.772854 4.242424 3.746226 2.649688 3.019409 4.957248 5.324489 4.595759 5.200730 4.377711 5.889868 6.254822 5.053015 3.104030 0.000000 3.320135 2.462967 3.176956 4.349554 4.893729 4.499094 3.479082 3.433772 5.367033 5.919115 5.320164 5.467096 4.610164 6.296071 6.443652 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Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 2.81D-14 1.11D-09 XBig12= 1.20D+02 5.18D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 2.81D-14 1.11D-09 XBig12= 1.10D+01 5.33D-01. 87 vectors produced by pass 2 Test12= 2.81D-14 1.11D-09 XBig12= 3.61D-01 1.43D-01. 87 vectors produced by pass 3 Test12= 2.81D-14 1.11D-09 XBig12= 4.61D-03 1.11D-02. 87 vectors produced by pass 4 Test12= 2.81D-14 1.11D-09 XBig12= 4.15D-05 7.40D-04. 87 vectors produced by pass 5 Test12= 2.81D-14 1.11D-09 XBig12= 3.95D-07 7.18D-05. 86 vectors produced by pass 6 Test12= 2.81D-14 1.11D-09 XBig12= 3.21D-09 4.16D-06. 38 vectors produced by pass 7 Test12= 2.81D-14 1.11D-09 XBig12= 2.09D-11 3.22D-07. 3 vectors produced by pass 8 Test12= 2.81D-14 1.11D-09 XBig12= 1.22D-13 2.56D-08. 1 vectors produced by pass 9 Test12= 2.81D-14 1.11D-09 XBig12= 7.57D-16 2.57D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 650 with 90 vectors. Isotropic polarizability for W= 0.000000 207.82 Bohr**3. 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0|6D+1|6D-1|6D+2|6D-2|14 H 1S|2S|3S|4S|5PX|5PY|5PZ|15 H 1S|2S|3S|4S|5PX|5PY|5PZ|16 H 1S|2S|3S|4S|5PX|5PY|5PZ|17 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|18 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|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 H 1S|2S|3S|4S|5PX|5PY|5PZ|21 H 1S|2S|3S|4S|5PX|5PY|5PZ|22 H 1S|2S|3S|4S|5PX|5PY|5PZ|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 H 1S|2S|3S|4S|5PX|5PY|5PZ|25 H 1S|2S|3S|4S|5PX|5PY|5PZ|26 H 1S|2S|3S|4S|5PX|5PY|5PZ|27 H 1S|2S|3S|4S|5PX|5PY|5PZ|28 Cl 1S|2S|3S|4S|5S|6S|7S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|11PX|11PY|11PZ|12PX|12PY|12PZ|13D 0|13D+1|13D-1|13D+2|13D-2|29 Cl 1S|2S|3S|4S|5S|6S|7S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|11PX|11PY|11PZ|12PX|12PY|12PZ|13D 0|13D+1|13D-1|13D+2|13D-2 1.10439 0.88461 0.23414 0.23723 0.17105 0.75586 0.52173 0.53329 0.43455 0.46191 0.15730 0.25397 0.34209 0.11244 -0.19154 0.08096 0.08531 0.00535 0.01186 0.00480 0.02067 0.01484 1.10447 0.88469 0.22580 0.20301 0.19897 0.75086 0.51276 0.48711 0.49428 0.42351 0.13877 0.10193 0.36250 0.27846 0.00815 0.00629 -0.16054 0.00676 0.01161 0.01222 0.02151 0.03074 1.10444 0.88486 0.22918 0.22609 0.17366 0.75837 0.53343 0.52453 0.45063 0.38325 0.17362 0.18858 0.36167 -0.02501 -0.00759 0.00679 0.06526 0.00492 0.01112 0.01067 0.02160 0.02287 1.10441 0.88484 0.23123 0.23317 0.17106 0.76206 0.53085 0.53437 0.44703 0.36401 0.17548 0.19144 0.34567 -0.21678 -0.17481 -0.07213 -0.04118 0.00516 0.00995 0.01062 0.02247 0.02394 1.10444 0.88461 0.22860 0.24413 0.16493 0.76161 0.52345 0.53738 0.42266 0.45825 0.18624 0.20697 0.33218 0.09216 0.06492 -0.01036 0.03295 0.00430 0.00702 0.00879 0.01709 0.02143 1.10439 0.88466 0.23053 0.24009 0.17085 0.75620 0.52435 0.53329 0.43756 0.44537 0.25742 0.15479 0.34692 0.19033 0.08374 0.01040 0.02414 0.00409 0.00498 0.01059 0.01983 0.01912 0.27143 0.48862 0.02815 -0.01395 0.00583 0.01455 0.00569 1.10437 0.88484 0.22377 0.23397 0.17858 0.74515 0.52797 0.53695 0.45396 0.43426 0.14971 0.21786 0.40217 0.09823 -0.13262 -0.49581 -0.04167 0.00432 0.00798 0.00780 0.01630 0.01857 1.10446 0.88459 0.24109 0.23063 0.16417 0.76421 0.53218 0.52818 0.41861 0.45484 0.22250 0.18524 0.32462 -0.00347 0.01156 0.00903 0.04164 0.00500 0.00818 0.00748 0.01639 0.02185 0.27057 0.48852 0.01619 -0.02015 0.00900 0.01034 0.00544 0.27057 0.48747 -0.00186 -0.05575 0.01431 0.00458 0.00595 1.10439 0.88464 0.23740 0.23351 0.17125 0.75620 0.52891 0.52857 0.43770 0.45423 0.16605 0.24082 0.34356 0.31130 0.03671 0.07158 0.01004 0.00456 0.00891 0.00538 0.01993 0.01906 1.10452 0.88459 0.23510 0.23809 0.15684 0.76593 0.53290 0.53250 0.40454 0.47207 0.28212 0.15623 0.32187 -0.12190 0.14010 -0.26914 0.01243 0.00410 0.00478 0.01237 0.02099 0.01896 0.27073 0.48739 0.01185 -0.03711 0.00958 0.00984 0.00525 0.27052 0.48767 0.00026 -0.05445 0.00484 0.01436 0.00555 0.27197 0.47846 0.02252 -0.04534 0.01460 0.00520 0.00553 1.13307 0.85429 0.18554 0.10719 0.12130 0.67828 0.43747 0.28485 0.33972 0.35604 0.14461 0.15906 0.07133 0.37808 0.12877 0.09655 0.07941 0.04009 0.04496 0.03105 0.03599 0.03588 1.09542 0.89596 0.27213 0.25451 0.25751 0.85852 0.62398 0.60053 0.60645 0.67848 0.40977 0.38767 0.39380 -0.46442 -0.02177 -0.01900 -0.08100 0.00823 0.00716 0.00822 0.00785 0.00656 1.10441 0.88475 0.23562 0.23708 0.16257 0.74359 0.55285 0.55371 0.41757 0.52797 0.34383 0.36181 0.11165 0.16432 0.03162 -0.00052 -0.03555 0.02195 0.00889 0.00713 0.00731 0.00957 0.26965 0.46651 -0.00576 -0.00714 0.01185 0.00525 0.00453 0.26972 0.46975 -0.00294 -0.00678 0.00902 0.00925 0.00365 0.26953 0.46529 -0.00115 0.00674 0.00573 0.01272 0.00431 1.10438 0.88481 0.23288 0.17627 0.22794 0.74064 0.54647 0.44351 0.53833 0.54279 0.34664 0.16479 0.31642 0.10011 -0.01361 -0.02261 -0.02268 0.01374 0.00601 0.00978 0.01229 0.01349 0.26992 0.46639 -0.00817 -0.00854 0.00940 0.00748 0.00491 0.27095 0.46803 0.01054 0.01270 0.01159 0.00478 0.00611 0.26943 0.46232 -0.00835 0.00066 0.00477 0.00296 0.01396 0.26309 0.38935 0.15446 0.10088 0.02522 0.00887 0.01222 0.77754 1.18739 0.89490 1.08788 0.99361 1.06298 -0.06498 -0.12854 -0.08555 -0.07007 1.54111 1.54454 1.54545 0.43054 0.42409 0.42240 0.39065 0.35663 0.34680 1.06978 0.95347 0.92493 0.50523 0.38612 0.31967 0.00443 0.00296 0.00838 0.00229 0.00149 0.77754 1.18740 0.89479 1.08798 0.99485 1.06019 -0.12154 -0.04409 -0.10892 -0.07146 1.54520 1.54208 1.54368 0.42270 0.42867 0.42565 0.35209 0.38104 0.36562 0.91442 1.03675 0.97799 0.30343 0.50651 0.39781 0.00249 0.00881 0.00142 0.00498 0.00261 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 C C C C C C H C C H H C C H H H B N C H H H C H H H H Cl Cl -0.236794 -0.103858 -0.102947 0.457183 -0.293754 -0.453621 0.199692 0.423333 -0.172988 0.220099 0.274723 -0.574725 0.090004 0.242461 0.271237 0.247056 -0.743530 0.213438 -0.452109 0.255118 0.248333 0.236834 -0.362394 0.258606 0.215303 0.254256 0.045900 0.163856 0.179289 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 8 9 12 13 17 18 19 23 28 29 C C C C C C C C C C B N C C Cl Cl -0.037103 -0.103858 -0.102947 0.457183 -0.073655 -0.178898 0.423333 0.069473 -0.303489 0.337059 -0.743530 0.259338 0.288176 0.365771 0.163856 0.179289 1.00000 251.176 -2.917 236.586 24.820 -9.545 135.686 235.905 -7.392 229.384 23.383 -11.355 147.475 -59.6628 -26.8150 -0.0034 -0.0031 -0.0028 11.2149 18.0537 27.4287 67.3266 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 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 -42.1236 14.1371 66.0966 107.0320 137.0450 150.4708 175.5272 191.0101 211.7832 225.1976 274.3350 315.2398 344.6132 350.6268 380.9534 428.9976 465.9447 480.7736 492.7394 524.9593 543.4727 549.8451 617.7224 625.7054 658.7651 724.3788 783.0002 793.0594 801.1528 838.6392 853.2507 912.6313 917.9907 952.1760 976.6649 1009.8160 1021.2370 1031.1327 1033.9434 1069.7879 1076.8937 1126.1770 1139.9907 1184.3059 1186.0907 1201.8398 1211.0737 1238.3889 1258.3258 1278.1900 1287.6365 1369.7236 1385.6196 1409.0758 1426.6845 1448.9821 1463.2476 1479.1994 1484.3382 1494.0713 1500.8935 1507.4340 1521.3236 1526.8946 1565.7589 1636.3404 1665.3638 1705.2837 3085.9350 3098.7869 3189.7095 3197.3029 3198.2464 3200.0171 3205.2031 3209.4065 3209.5703 3227.7614 3229.2444 3244.4204 3430.5460 3.8672 5.8320 5.6860 4.4021 4.5633 4.0441 2.1360 2.4843 10.0824 2.2574 4.2390 2.8453 3.2552 1.3140 6.7169 3.5744 3.9626 4.0939 4.0710 4.6190 5.9227 5.8298 4.8912 4.2373 3.3441 5.1768 2.1644 1.3992 5.3567 5.0876 2.0139 5.4964 4.7621 1.3950 1.4337 3.8617 1.3594 2.0814 1.3567 1.9416 1.8588 1.9287 2.4831 1.7544 1.3386 1.5539 1.2996 1.9395 1.7104 1.8389 2.1644 3.6013 2.5180 2.8361 1.4881 1.1659 1.6249 1.1612 1.0776 1.1300 1.2736 2.3137 1.0992 1.0654 3.9684 6.2414 5.3384 6.1711 1.0309 1.0317 1.1090 1.0914 1.1086 1.1079 1.0901 1.1083 1.0924 1.0949 1.0978 1.0943 1.0755 0.0040 0.0007 0.0146 0.0297 0.0505 0.0539 0.0388 0.0534 0.2664 0.0674 0.1880 0.1666 0.2278 0.0952 0.5743 0.3876 0.5069 0.5575 0.5824 0.7500 1.0307 1.0384 1.0996 0.9774 0.8550 1.6005 0.7818 0.5185 2.0257 2.1082 0.8639 2.6972 2.3644 0.7452 0.8058 2.3202 0.8353 1.3039 0.8545 1.3092 1.2700 1.4412 1.9013 1.4498 1.1095 1.3224 1.1230 1.7525 1.5957 1.7701 2.1143 3.9808 2.8484 3.3177 1.7846 1.4423 2.0498 1.4969 1.3988 1.4862 1.6904 3.0977 1.4989 1.4634 5.7321 9.8464 8.7233 10.5732 5.7843 5.8368 6.6479 6.5737 6.6814 6.6841 6.5980 6.7258 6.6304 6.7209 6.7452 6.7868 7.4573 1.5820 2.1781 1.2872 1.8145 11.3807 4.1816 1.3844 1.4584 1.3354 3.1135 0.7274 1.3678 2.2224 2.7438 4.3102 0.6163 2.4297 6.8900 6.3579 11.5729 9.1498 6.5082 0.6724 29.8266 2.3311 39.5377 38.3889 13.5641 4.4801 45.6507 78.8478 195.1495 193.0455 4.7286 8.1833 20.4228 1.1068 29.0892 1.3474 29.9899 30.6960 7.5093 142.8348 18.3558 7.1645 51.1416 40.4524 7.1901 12.4710 82.3207 87.2485 18.9038 2.3036 3.9666 10.7018 9.0066 1.6469 6.8800 5.8758 3.6699 40.6298 26.7225 20.1861 35.0315 63.9406 33.0600 16.0980 1.1902 2.7969 1.8941 0.9389 0.1218 1.6984 0.9743 0.0533 1.4003 1.3385 3.3027 5.8188 0.3069 450.6876 0.04 0.02 -0.14 0.02 0.02 -0.06 0.01 0.01 -0.01 0.01 0.01 -0.00 0.02 0.02 -0.07 0.05 0.02 -0.15 0.05 0.03 -0.18 -0.00 0.01 0.03 -0.01 0.02 0.08 0.02 0.02 -0.06 0.06 0.03 -0.22 -0.03 0.03 0.15 -0.02 0.02 0.11 -0.01 0.02 0.10 -0.04 0.03 0.21 -0.02 0.03 0.15 -0.01 0.01 -0.02 0.01 -0.01 0.03 0.06 -0.20 0.04 0.06 -0.31 0.10 0.03 -0.20 0.12 0.12 -0.24 -0.11 -0.07 0.05 0.24 -0.11 0.07 0.34 -0.09 -0.09 0.30 -0.06 0.21 0.23 0.00 0.07 -0.03 -0.04 -0.05 -0.07 0.01 0.05 -0.04 -0.01 0.00 0.07 -0.00 -0.01 -0.01 -0.01 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