Gaussian 16 GINC-IRENE5127 PENASFRA me_indenoPy_h2 ES64L-G16RevC.02 16-Jan-2023 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 RwB97XD GenECP FOpt # opt freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosymm pop=(regular,orbitals=20,nbo) optcyc=300 scfcyc=300 192.96749999999997 0 1 AuxInfo=1/0/N:23,27,5,17,6,16,4,15,10,1,14,3,2,13,22,21/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.4/rA:32nC3C3C3C3C3C3HHHCHHC3C3C3C3C3HHHNB4CHHHCHHHHH/rB:s1;s2;s3;s4;s1s5;s4;s5;s6;s1;s10;s10;s2;s10s13;;s14;s15s16;s15;s16;s17;s13s15;s3;s22;s23;s23;s23;s22;s27;s27;s27;s22;s21;/rC:.6735,.7215,-.4568;1.8184,.737,.3434;2.2009,1.8234,1.1296;1.3536,2.9351,1.0761;.2046,2.9396,.282;-.1498,1.8359,-.4929;1.5838,3.8209,1.661;-.4254,3.8227,.2692;-1.0462,1.857,-1.1036;.5562,-.6083,-1.1743;.5634,-.4851,-2.2619;-.3703,-1.1298,-.914;2.4973,-.5463,.1997;1.7748,-1.3554,-.6874;4.0794,-2.1164,.5462;2.2609,-2.6197,-.9543;3.4438,-3.0024,-.3173;4.9991,-2.4063,1.0453;1.7514,-3.2978,-1.631;3.8725,-3.9823,-.4879;3.6224,-.8885,.8159;3.517,1.7393,2.0029;3.6088,.6299,3.1115;4.6213,.4568,3.4842;3.0012,.979,3.9609;3.1678,-.3194,2.7951;4.576,2.8925,1.8729;4.1852,3.7495,2.4433;5.5561,2.6443,2.2876;4.6924,3.2428,.8436;4.0773,1.0668,1.2116;4.0972,-.2687,1.4408; /ccc/products/gaussian-16-C.02/system/default/g16/g16 Output=me_indenoPy_h2.log nprocshared=128 mem=30GB chk=me_indenoPy_h2.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=1,40=1,96=20/1,7 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=1,40=1,96=20/1,7 99/9=1/99 me_indenoPy_h2 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 1 1 1 2 2 3 3 4 4 5 5 6 10 10 10 13 13 14 15 15 15 16 16 17 21 22 22 22 23 23 23 27 27 27 2 6 10 3 13 4 22 5 7 6 8 9 11 12 14 14 21 16 17 18 21 17 19 20 32 23 27 31 24 25 26 28 29 30 1.3969 1.386 1.5156 1.3945 1.4589 1.3988 1.5818 1.3967 1.0862 1.3943 1.0849 1.0848 1.0946 1.0946 1.51 1.4013 1.3276 1.3806 1.3909 1.0858 1.3377 1.3969 1.085 1.0832 1.0 1.5711 1.5711 1.18 1.0927 1.1012 1.0935 1.1011 1.0927 1.0935 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A52 A53 A54 A55 A56 A57 A58 A59 A60 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 1 1 1 11 11 12 2 2 14 10 10 13 17 17 18 14 14 17 15 15 16 13 13 15 3 3 3 23 23 27 22 22 22 24 24 25 22 22 22 28 28 29 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 10 10 10 10 10 10 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 27 27 27 27 27 27 6 10 10 3 13 13 4 22 22 5 7 7 6 8 8 5 9 9 11 12 14 12 14 14 14 21 21 13 16 16 18 21 21 17 19 19 16 20 20 15 32 32 23 27 31 27 31 31 24 25 26 25 26 26 28 29 30 29 30 30 119.5287 110.1439 130.3274 123.8063 108.3746 127.8191 115.5595 119.8744 124.5661 121.506 119.9456 118.5484 121.5024 119.1417 119.3559 118.0971 121.4081 120.4948 111.7828 111.7757 102.648 107.1844 111.7672 111.7601 109.2868 125.1263 125.5869 109.5468 132.4442 118.0091 120.157 123.6231 116.2199 117.4408 121.8383 120.7208 119.7089 119.5512 120.7399 115.6311 122.1844 122.1844 118.4003 118.4389 93.1583 122.5071 92.4625 92.4563 113.9923 106.7487 112.6672 107.3581 109.5624 106.0205 106.8097 113.9812 112.6248 107.3712 106.0244 109.5446 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 10 10 2 2 10 10 2 2 2 6 6 6 1 1 13 13 1 1 3 3 2 2 22 22 2 2 2 4 4 4 3 3 7 7 4 4 8 8 1 1 11 11 12 12 2 2 21 21 2 2 14 14 10 10 13 13 18 18 21 21 17 17 18 18 14 14 19 19 3 3 3 27 27 27 31 31 31 3 3 3 23 23 23 31 31 31 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 10 10 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 2 2 2 2 6 6 6 6 10 10 10 10 10 10 3 3 3 3 13 13 13 13 4 4 4 4 22 22 22 22 22 22 5 5 5 5 6 6 6 6 14 14 14 14 14 14 14 14 14 14 21 21 21 21 16 16 16 16 17 17 17 17 21 21 21 21 17 17 17 17 23 23 23 23 23 23 23 23 23 27 27 27 27 27 27 27 27 27 3 13 3 13 5 9 5 9 11 12 14 11 12 14 4 22 4 22 14 21 14 21 5 7 5 7 23 27 31 23 27 31 6 8 6 8 1 9 1 9 13 16 13 16 13 16 10 16 10 16 15 32 15 32 17 19 17 19 16 20 16 20 13 32 13 32 15 20 15 20 24 25 26 24 25 26 24 25 26 28 29 30 28 29 30 28 29 30 0.034 179.9665 -179.939 -0.0066 -0.0262 179.9978 179.9407 -0.0354 -119.9159 119.9348 0.0154 60.1149 -60.0345 -179.9539 -0.0156 179.929 -179.9344 0.0102 -0.006 -179.9691 179.9229 -0.0402 -0.0092 179.9814 -179.9509 0.0397 -60.7038 128.3267 33.8131 119.2356 -51.7339 -146.2475 0.0158 -179.9952 -179.9749 0.0141 0.0025 179.9788 -179.9865 -0.0102 -0.019 179.9481 119.9231 -60.1098 -119.9492 60.0179 0.0161 -179.9564 179.979 0.0065 179.9499 -0.0501 -0.0072 179.9928 -179.9683 0.0222 -0.0034 179.9871 179.9914 0.0059 -0.0029 -179.9884 0.0053 -179.9947 -179.9892 0.0108 0.0018 179.9872 -179.9887 -0.0034 164.4789 -77.1641 38.8133 -24.9406 93.4164 -150.6061 69.5486 -172.0944 -56.117 77.0649 -164.5276 -38.9316 -93.5122 24.8953 150.4913 171.9953 -69.5972 55.9987 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00312 0.00346 0.00660 0.01105 0.01323 0.01404 0.01580 0.01896 0.02036 0.02074 0.02131 0.02158 0.02166 0.02174 0.02221 0.02246 0.02291 0.02350 0.02476 0.02589 0.02830 0.04104 0.04892 0.04995 0.05153 0.05365 0.05506 0.05911 0.06286 0.07138 0.08438 0.09302 0.13330 0.13548 0.15648 0.15696 0.16000 0.16000 0.16000 0.16001 0.16008 0.16023 0.16073 0.16137 0.16205 0.16414 0.18621 0.22015 0.22110 0.22458 0.23206 0.23594 0.23928 0.24465 0.24675 0.25022 0.25399 0.25777 0.26792 0.29327 0.30345 0.33389 0.33564 0.33823 0.34286 0.34291 0.34406 0.34448 0.34497 0.34587 0.35307 0.35393 0.35403 0.35418 0.35560 0.35622 0.38392 0.40057 0.42477 0.44113 0.45125 0.45607 0.46252 0.46409 0.46971 0.47525 0.48038 0.55753 0.59159 1.08936 -5.45704316e-08 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 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 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 2.66136 2.61000 2.85928 2.65948 2.72410 2.65031 3.08825 2.63564 2.05035 2.63869 2.05166 2.04907 2.06745 2.06766 2.84566 2.65377 2.52477 2.59467 2.59096 2.04245 2.55185 2.66168 2.04897 2.04314 1.96391 3.11256 3.07695 2.38054 2.07491 2.07558 2.07876 2.07835 2.07387 2.07553 2.08577 1.94124 2.25617 2.18165 1.85356 2.24797 1.97513 2.14768 2.15777 2.14608 2.07193 2.06516 2.12805 2.07871 2.07641 2.04940 2.12255 2.11123 1.95916 1.95398 1.79018 1.87391 1.94276 1.94503 1.95046 2.23211 2.10051 1.88908 2.31438 2.07968 2.15738 2.09658 2.02922 2.07637 2.11418 2.09262 2.09041 2.08239 2.11037 2.12266 2.00778 2.15028 1.89033 1.97384 1.88804 1.93989 1.90631 1.86390 1.94302 1.92009 2.01177 1.86452 1.86668 1.84983 1.95615 1.93780 1.97735 1.85362 1.86617 1.86570 0.01728 -3.12266 -3.12146 0.02179 0.00276 -3.14080 3.14091 -0.00265 -2.10230 2.07182 -0.01532 1.04250 -1.06657 3.12948 -0.02686 3.03962 3.11269 -0.10401 -0.02030 3.10518 3.12304 -0.03467 0.01823 -3.12928 -3.04775 0.08792 -1.26002 2.86498 0.80422 1.79862 -0.35957 -2.42032 -0.00058 3.13624 -3.13627 0.00054 -0.01065 3.13290 3.13572 -0.00392 0.00253 -3.12825 2.10090 -1.02987 -2.09083 1.06157 0.01075 -3.13995 -3.11610 0.01638 -3.13521 -0.06691 -0.01097 3.05734 3.12353 -0.01416 -0.00630 3.13919 -3.12766 0.00657 0.01471 -3.13424 -0.00472 -3.06695 3.13760 0.07537 -0.00894 3.14014 3.12880 -0.00531 3.07146 -1.14826 0.94158 -1.03327 1.03020 3.12004 1.01887 3.08234 -1.11101 1.14329 -3.07007 -0.97044 -0.98738 1.08244 -3.10112 -3.06512 -0.99529 1.10434 -0.00002 0.00001 0.00000 -0.00002 -0.00001 -0.00002 -0.00001 0.00002 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00002 -0.00002 0.00001 0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00002 -0.00003 -0.00002 -0.00001 0.00001 -0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00003 0.00002 -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 -0.00002 0.00002 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -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 0.00000 0.00000 0.00000 0.00000 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0.00004 0.00035 0.00002 0.00004 -0.00007 -0.00006 0.00029 0.00028 0.00046 0.00036 0.00036 0.00054 0.00026 0.00026 0.00044 -0.00017 -0.00024 -0.00027 -0.00027 -0.00035 -0.00037 -0.00026 -0.00033 -0.00036 2.66133 2.61003 2.85929 2.65948 2.72410 2.65026 3.08823 2.63568 2.05037 2.63867 2.05166 2.04907 2.06745 2.06766 2.84565 2.65373 2.52473 2.59469 2.59098 2.04245 2.55183 2.66168 2.04897 2.04313 1.96397 3.11243 3.07689 2.38059 2.07495 2.07555 2.07875 2.07836 2.07391 2.07552 2.08577 1.94124 2.25617 2.18165 1.85356 2.24797 1.97513 2.14759 2.15785 2.14608 2.07196 2.06513 2.12805 2.07869 2.07643 2.04939 2.12256 2.11124 1.95925 1.95390 1.79017 1.87391 1.94283 1.94497 1.95046 2.23205 2.10056 1.88908 2.31440 2.07965 2.15735 2.09658 2.02926 2.07637 2.11418 2.09262 2.09041 2.08238 2.11037 2.12264 2.00769 2.15036 1.89040 1.97386 1.88801 1.93990 1.90636 1.86379 1.94284 1.92022 2.01186 1.86454 1.86661 1.84985 1.95612 1.93770 1.97743 1.85363 1.86622 1.86569 0.01728 -3.12265 -3.12143 0.02182 0.00282 -3.14083 3.14094 -0.00271 -2.10243 2.07168 -0.01534 1.04240 -1.06667 3.12949 -0.02695 3.03947 3.11260 -0.10417 -0.02033 3.10515 3.12301 -0.03470 0.01835 -3.12911 -3.04756 0.08816 -1.25974 2.86519 0.80457 1.79882 -0.35943 -2.42005 -0.00064 3.13619 -3.13639 0.00045 -0.01068 3.13296 3.13566 -0.00388 0.00253 -3.12804 2.10103 -1.02954 -2.09070 1.06191 0.01077 -3.14011 -3.11608 0.01622 -3.13511 -0.06709 -0.01087 3.05716 3.12340 -0.01420 -0.00621 3.13938 -3.12776 0.00645 0.01464 -3.13434 -0.00471 -3.06662 3.13763 0.07572 -0.00892 3.14017 3.12873 -0.00537 3.07175 -1.14798 0.94204 -1.03290 1.03056 3.12058 1.01914 3.08260 -1.11057 1.14313 -3.07031 -0.97071 -0.98765 1.08210 -3.10149 -3.06538 -0.99562 1.10397 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000007 0.001050 0.000246 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.698151e-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 1 1 1 2 2 3 3 4 4 5 5 6 10 10 10 13 13 14 15 15 15 16 16 17 21 22 22 22 23 23 23 27 27 27 2 6 10 3 13 4 22 5 7 6 8 9 11 12 14 14 21 16 17 18 21 17 19 20 32 23 27 31 24 25 26 28 29 30 1.4083 1.3812 1.5131 1.4073 1.4415 1.4025 1.6342 1.3947 1.085 1.3963 1.0857 1.0843 1.094 1.0942 1.5059 1.4043 1.336 1.373 1.3711 1.0808 1.3504 1.4085 1.0843 1.0812 1.0393 1.6471 1.6283 1.2597 1.098 1.0983 1.1 1.0998 1.0974 1.0983 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 1 1 1 11 11 12 2 2 14 10 10 13 17 17 18 14 14 17 15 15 16 13 13 15 3 3 3 23 23 27 22 22 22 24 24 25 22 22 22 28 28 29 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 10 10 10 10 10 10 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 27 27 27 27 27 27 6 10 10 3 13 13 4 22 22 5 7 7 6 8 8 5 9 9 11 12 14 12 14 14 14 21 21 13 16 16 18 21 21 17 19 19 16 20 20 15 32 32 23 27 31 27 31 31 24 25 26 25 26 26 28 29 30 29 30 30 119.5058 111.2248 129.2691 124.9991 106.2013 128.7995 113.1665 123.053 123.6309 122.9614 118.7126 118.3251 121.9282 119.1016 118.9696 117.4221 121.6131 120.9647 112.2517 111.9546 102.5697 107.3669 111.3122 111.442 111.753 127.8905 120.3502 108.2362 132.6042 119.1569 123.6089 120.1254 116.2657 118.9675 121.1338 119.8983 119.7714 119.3119 120.9153 121.6193 115.0371 123.2017 108.3081 113.0925 108.177 111.1477 109.2237 106.7937 111.3271 110.0132 115.2662 106.8289 106.953 105.9877 112.079 111.028 113.2938 106.2047 106.9237 106.8965 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 10 10 2 2 10 10 2 2 2 6 6 6 1 1 13 13 1 1 3 3 2 2 22 22 2 2 2 4 4 4 3 3 7 7 4 4 8 8 1 1 11 11 12 12 2 2 21 21 2 2 14 14 10 10 13 13 18 18 21 21 17 17 18 18 14 14 19 19 3 3 3 27 27 27 31 31 31 3 3 3 23 23 23 31 31 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 10 10 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 2 2 2 2 6 6 6 6 10 10 10 10 10 10 3 3 3 3 13 13 13 13 4 4 4 4 22 22 22 22 22 22 5 5 5 5 6 6 6 6 14 14 14 14 14 14 14 14 14 14 21 21 21 21 16 16 16 16 17 17 17 17 21 21 21 21 17 17 17 17 23 23 23 23 23 23 23 23 23 27 27 27 27 27 27 27 27 3 13 3 13 5 9 5 9 11 12 14 11 12 14 4 22 4 22 14 21 14 21 5 7 5 7 23 27 31 23 27 31 6 8 6 8 1 9 1 9 13 16 13 16 13 16 10 16 10 16 15 32 15 32 17 19 17 19 16 20 16 20 13 32 13 32 15 20 15 20 24 25 26 24 25 26 24 25 26 28 29 30 28 29 30 28 29 0.9899 -178.915 -178.8465 1.2486 0.1581 -179.9549 179.9611 -0.1519 -120.453 118.7063 -0.8779 59.7309 -61.1097 179.306 -1.539 174.1576 178.3439 -5.9595 -1.1628 177.9135 178.9371 -1.9866 1.0446 -179.2944 -174.6233 5.0377 -72.1941 164.151 46.0785 103.0532 -20.6017 -138.6742 -0.033 179.6932 -179.6952 0.0309 -0.6101 179.5021 179.6634 -0.2244 0.145 -179.2355 120.373 -59.0075 -119.796 60.8236 0.616 -179.9061 -178.5393 0.9385 -179.6346 -3.8335 -0.6287 175.1724 178.965 -0.8115 -0.3612 179.8623 -179.2018 0.3765 0.8429 -179.5788 -0.2704 -175.7231 179.7711 4.3184 -0.5121 179.9165 179.2672 -0.3042 175.9816 -65.7905 53.9485 -59.2018 59.0261 178.7651 58.3771 176.605 -63.656 65.5058 -175.9018 -55.6021 -56.5728 62.0195 -177.6808 -175.6182 -57.0259 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 6 No pseudopotential on this center. 11 1 No pseudopotential on this center. 12 1 No pseudopotential on this center. 13 6 No pseudopotential on this center. 14 6 No pseudopotential on this center. 15 6 No pseudopotential on this center. 16 6 No pseudopotential on this center. 17 6 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 1 No pseudopotential on this center. 20 1 No pseudopotential on this center. 21 7 No pseudopotential on this center. 22 5 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 6 No pseudopotential on this center. 28 1 No pseudopotential on this center. 29 1 No pseudopotential on this center. 30 1 No pseudopotential on this center. 31 1 No pseudopotential on this center. 32 1 No pseudopotential on this center. 32 32 32 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 0 192.96749999999997 AuxInfo=1/0/N:23,27,5,17,6,16,4,15,10,1,14,3,2,13,22,21/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.4/rA:32nC3C3C3C3C3C3HHHCHHC3C3C3C3C3HHHNB4CHHHCHHHHH/rB:s1;s2;s3;s4;s1s5;s4;s5;s6;s1;s10;s10;s2;s10s13;;s14;s15s16;s15;s16;s17;s13s15;s3;s22;s23;s23;s23;s22;s27;s27;s27;s22;s21;/rC:.6736,.7215,-.4568;1.8184,.737,.3434;2.2009,1.8233,1.1296;1.3536,2.9351,1.0761;.2046,2.9396,.282;-.1498,1.8359,-.4929;1.5838,3.8209,1.661;-.4254,3.8227,.2692;-1.0462,1.857,-1.1036;.5562,-.6083,-1.1743;.5634,-.4851,-2.2619;-.3703,-1.1298,-.914;2.4973,-.5463,.1997;1.7748,-1.3554,-.6874;4.0794,-2.1164,.5462;2.2609,-2.6197,-.9543;3.4438,-3.0024,-.3173;4.9991,-2.4063,1.0453;1.7514,-3.2978,-1.631;3.8725,-3.9824,-.4879;3.6224,-.8885,.8159;3.517,1.7393,2.0029;3.6088,.6299,3.1115;4.6213,.4568,3.4842;3.0012,.979,3.9609;3.1678,-.3194,2.7951;4.576,2.8925,1.8729;4.1852,3.7495,2.4433;5.5561,2.6443,2.2876;4.6924,3.2428,.8436;4.0773,1.0668,1.2116;4.0972,-.2687,1.4408; 0.000000 1.396885 0.000000 2.462415 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0.01271 0.00444 0.00792 1.10428 0.88497 0.21331 0.20699 0.22096 0.74210 0.52091 0.51442 0.53191 0.37333 0.24578 0.19089 0.33541 0.42781 0.05406 -0.00547 0.04401 0.01418 0.00765 0.00973 0.01159 0.01464 0.26753 0.47275 0.00190 0.00930 0.00483 0.00465 0.01350 0.26736 0.47264 -0.00181 0.00062 0.01088 0.00609 0.00600 1.10454 0.88454 0.21072 0.23886 0.18000 0.77769 0.48349 0.55009 0.44857 0.36964 0.04255 0.16342 0.25031 0.50987 0.18198 0.33325 0.09209 0.01204 0.01853 0.01629 0.02648 0.02699 1.10440 0.88469 0.21557 0.23550 0.18756 0.76023 0.50971 0.52503 0.46463 0.42797 0.30881 0.20020 0.32872 -0.49478 -0.01885 0.19448 -0.07247 0.00875 0.00954 0.01317 0.01700 0.02334 1.10448 0.88459 0.23108 0.21133 0.19062 0.76151 0.52371 0.48352 0.46249 0.46135 0.22735 0.09416 0.28096 -0.29641 0.10875 -0.01325 0.06774 0.01012 0.00878 0.01657 0.02460 0.01875 1.10448 0.88460 0.22040 0.23354 0.17886 0.76281 0.51147 0.52609 0.44284 0.46921 0.18431 0.20306 0.28812 -0.65971 0.01557 -0.02803 0.06011 0.00546 0.00924 0.01168 0.01556 0.01835 1.10435 0.88471 0.22264 0.23024 0.19060 0.74990 0.51352 0.52149 0.46867 0.47936 0.19766 0.29182 0.31000 0.28620 0.00528 0.12334 0.02170 0.00770 0.00943 0.00726 0.01461 0.01585 0.26998 0.48431 -0.00877 -0.04942 0.01379 0.00417 0.00636 0.27025 0.49041 0.00533 -0.06626 0.00798 0.00877 0.00786 0.27011 0.48558 -0.00144 -0.05085 0.00553 0.01387 0.00567 1.09528 0.89578 0.26632 0.26539 0.27267 0.85511 0.60743 0.60764 0.62185 0.66992 0.36091 0.29960 0.48634 -0.26725 -0.07772 -0.18971 -0.08679 0.00293 0.00519 0.00613 0.00913 0.00970 1.13190 0.85525 0.15607 0.17089 0.16070 0.58354 0.36530 0.38511 0.37282 0.21545 0.12364 0.21133 0.12089 0.32439 0.11009 0.06157 0.04279 0.01504 0.03077 0.02513 0.02180 0.02160 1.10435 0.88492 0.20747 0.20994 0.22020 0.73103 0.48915 0.49438 0.51669 0.50452 0.35637 0.34866 0.38682 0.08324 0.03297 -0.01583 -0.02436 0.00427 0.01227 0.00437 0.00696 0.00695 0.27050 0.48694 0.08517 0.00327 0.00997 0.00535 0.00794 0.26998 0.48550 0.08135 -0.02687 0.00805 0.00721 0.00811 0.27173 0.49055 0.11737 -0.00986 0.00638 0.01094 0.00652 1.10432 0.88491 0.20925 0.22409 0.20665 0.73005 0.49320 0.52888 0.48760 0.51143 0.35658 0.39061 0.35068 0.05420 0.01706 -0.04686 0.01019 0.00222 0.00922 0.01134 0.00656 0.00525 0.27044 0.49072 0.09927 -0.00967 0.00806 0.00792 0.00761 0.27058 0.48874 0.08808 -0.01039 0.01044 0.00631 0.00686 0.27081 0.48754 0.09416 -0.00556 0.00528 0.00837 0.00975 0.26062 0.57288 0.33750 -0.00633 0.00507 0.00281 0.00332 0.24323 0.38231 0.04813 -0.22445 0.01293 0.02443 0.01263 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 C C C C C C H H H C H H C C C C C H H H N B C H H H C H H H H H 0.225340 -0.108263 0.097895 0.173994 -0.343691 -0.366217 0.200770 0.227654 0.208990 -0.663463 0.225537 0.238210 -0.921921 0.166820 0.137202 0.541968 -0.656331 0.279557 0.275656 0.271536 0.284139 -0.506083 -0.565330 0.130846 0.166678 0.106363 -0.547441 0.125650 0.139373 0.129651 -0.175881 0.500794 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 52 53 54 55 56 57 58 59 60 61 O O O O O V V V V V -0.345060 -0.335985 -0.322949 -0.318498 -0.297788 -0.027243 0.006648 0.031330 0.043073 0.047352 1.067882 1.375196 1.120528 1.194069 1.172011 1.467009 1.314751 0.132940 0.136141 0.142213 6.198797156291D+02 -2.8880 -9.5254 -6.0180 11.6314 -106.2318 -89.5973 -110.4165 -37.7556 -15.8205 -4.5556 -4.1500 12.4846 -8.3346 -37.7556 -15.8205 -4.5556 -727.6273 -184.3709 -200.5302 -233.6812 -196.2416 -111.3513 -284.6598 -61.8288 -81.8734 -34.8810 -4834.6870 -2515.3265 -1394.3463 -883.2617 -934.0004 -514.8944 -456.4269 -868.1884 -505.7953 -1261.7608 -1198.7767 -703.3819 -348.2719 -351.9812 -138.8429 0 -622.6725739 8.215E-9 1.103E-5 -3.0853928,9.2819822,-6.1965895,-28.0703477,-11.7621834,-3.3869608 C01 [X(C14H16B1N1)] -1.1362237 -3.7475729 -2.3676752 0.000014910 -0.000009147 0.000012369 -0.000001408 0.000001910 -0.000000660 -0.000012192 0.000014655 -0.000003726 0.000022406 -0.000022095 0.000010054 -0.000016707 -0.000005023 -0.000006496 -0.000009582 0.000011314 0.000004381 0.000003090 0.000010118 -0.000001720 0.000000106 0.000001524 0.000005175 0.000001106 0.000001393 0.000001207 0.000010591 0.000003874 -0.000016475 -0.000005885 -0.000002160 -0.000001190 0.000002503 0.000001373 0.000005527 0.000012388 -0.000020409 -0.000015097 -0.000009697 0.000013820 0.000020539 0.000002771 0.000020440 0.000002886 0.000006184 -0.000007843 0.000002395 -0.000005662 -0.000006792 -0.000011117 -0.000002720 -0.000005090 0.000000498 0.000000764 0.000001667 -0.000004818 0.000001241 0.000002473 -0.000005031 -0.000014037 -0.000010770 0.000009404 0.000004154 -0.000015874 0.000037488 -0.000025309 0.000019895 -0.000031289 0.000014225 -0.000000767 -0.000000113 0.000002051 -0.000008169 0.000000406 0.000007508 -0.000004567 0.000001149 -0.000008183 -0.000004455 -0.000027277 -0.000004800 -0.000000939 0.000004885 0.000007118 -0.000010210 0.000004561 0.000001546 -0.000001302 0.000005495 -0.000002966 0.000007534 -0.000000656 0.000004486 0.000023623 -0.000002755 192.96749999999997 AuxInfo=1/0/N:23,27,5,17,6,16,4,15,10,1,14,3,2,13,22,21/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.4/rA:32nC3C3C3C3C3C3HHHCHHC3C3C3C3C3HHHNB4CHHHCHHHHH/rB:s1;s2;s3;s4;s1s5;s4;s5;s6;s1;s10;s10;s2;s10s13;;s14;s15s16;s15;s16;s17;s13s15;s3;s22;s23;s23;s23;s22;s27;s27;s27;s22;s21;/rC:.6989,.6518,-.4341;1.9313,.6701,.2474;2.4482,1.7738,.9511;1.6212,2.9048,.8882;.401,2.9159,.2128;-.0843,1.7892,-.454;1.9397,3.812,1.3909;-.1918,3.8255,.2085;-1.0391,1.8129,-.9675;.4383,-.7015,-1.0586;.3198,-.6408,-2.1445;-.4652,-1.1702,-.6571;2.5117,-.6366,.064;1.6735,-1.4779,-.6855;4.1205,-2.3334,.2454;2.0787,-2.7629,-.9497;3.3286,-3.197,-.4667;5.0942,-2.5966,.6336;1.456,-3.4404,-1.5232;3.6782,-4.2025,-.6552;3.6964,-1.0764,.4976;3.8173,1.7019,1.8406;3.5046,.8291,3.202;4.4122,.689,3.8038;2.7832,1.3642,3.8342;3.0756,-.1694,3.0313;4.4173,3.1701,2.209;3.7463,3.7366,2.8712;5.3722,3.0826,2.7427;4.6009,3.798,1.3269;4.6969,1.1093,1.1609;4.2822,-.3633,.9755; Gaussian 16 GINC-IRENE5127 PENASFRA me_indenoPy_h2 ES64L-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 0 0 0 192.96749999999997 AuxInfo=1/0/N:23,27,5,17,6,16,4,15,10,1,14,3,2,13,22,21/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.4/rA:32nC3C3C3C3C3C3HHHCHHC3C3C3C3C3HHHNB4CHHHCHHHHH/rB:s1;s2;s3;s4;s1s5;s4;s5;s6;s1;s10;s10;s2;s10s13;;s14;s15s16;s15;s16;s17;s13s15;s3;s22;s23;s23;s23;s22;s27;s27;s27;s22;s21;/rC:.6989,.6518,-.4341;1.9313,.6701,.2473;2.4482,1.7738,.9511;1.6212,2.9048,.8882;.401,2.9159,.2128;-.0843,1.7892,-.454;1.9397,3.812,1.3909;-.1918,3.8255,.2085;-1.0391,1.8129,-.9675;.4383,-.7015,-1.0586;.3198,-.6408,-2.1445;-.4652,-1.1702,-.6571;2.5117,-.6366,.064;1.6735,-1.4779,-.6855;4.1205,-2.3334,.2454;2.0787,-2.7629,-.9497;3.3286,-3.197,-.4667;5.0942,-2.5966,.6336;1.456,-3.4404,-1.5232;3.6782,-4.2025,-.6552;3.6964,-1.0764,.4976;3.8173,1.7019,1.8406;3.5046,.8291,3.202;4.4122,.689,3.8038;2.7832,1.3642,3.8342;3.0756,-.1694,3.0313;4.4173,3.1701,2.209;3.7463,3.7366,2.8712;5.3722,3.0826,2.7427;4.6009,3.798,1.3269;4.6969,1.1093,1.1609;4.2822,-.3633,.9755; me_indenoPy_h2 Redundant internal coordinates found in file. (old form). Charge = 0 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 1 2 2 3 3 4 4 5 5 6 10 10 10 13 13 14 15 15 15 16 16 17 21 22 22 22 23 23 23 27 27 27 2 6 10 3 13 4 22 5 7 6 8 9 11 12 14 14 21 16 17 18 21 17 19 20 32 23 27 31 24 25 26 28 29 30 1.4083 1.3812 1.5131 1.4073 1.4415 1.4025 1.6342 1.3947 1.085 1.3963 1.0857 1.0843 1.094 1.0942 1.5059 1.4043 1.336 1.373 1.3711 1.0808 1.3504 1.4085 1.0843 1.0812 1.0393 1.6471 1.6283 1.2597 1.098 1.0983 1.1 1.0998 1.0974 1.0983 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 1 1 1 11 11 12 2 2 14 10 10 13 17 17 18 14 14 17 15 15 16 13 13 15 3 3 3 23 23 27 22 22 22 24 24 25 22 22 22 28 28 29 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 10 10 10 10 10 10 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 27 27 27 27 27 27 6 10 10 3 13 13 4 22 22 5 7 7 6 8 8 5 9 9 11 12 14 12 14 14 14 21 21 13 16 16 18 21 21 17 19 19 16 20 20 15 32 32 23 27 31 27 31 31 24 25 26 25 26 26 28 29 30 29 30 30 119.5058 111.2248 129.2691 124.9991 106.2013 128.7995 113.1665 123.053 123.6309 122.9614 118.7126 118.3251 121.9282 119.1016 118.9696 117.4221 121.6131 120.9647 112.2517 111.9546 102.5697 107.3669 111.3122 111.442 111.753 127.8905 120.3502 108.2362 132.6042 119.1569 123.6089 120.1254 116.2657 118.9675 121.1338 119.8983 119.7714 119.3119 120.9153 121.6193 115.0371 123.2017 108.3081 113.0925 108.177 111.1477 109.2237 106.7937 111.3271 110.0132 115.2662 106.8289 106.953 105.9877 112.079 111.028 113.2938 106.2047 106.9237 106.8965 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 6 6 10 10 2 2 10 10 2 2 2 6 6 6 1 1 13 13 1 1 3 3 2 2 22 22 2 2 2 4 4 4 3 3 7 7 4 4 8 8 1 1 11 11 12 12 2 2 21 21 2 2 14 14 10 10 13 13 18 18 21 21 17 17 18 18 14 14 19 19 3 3 3 27 27 27 31 31 31 3 3 3 23 23 23 31 31 31 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 10 10 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 2 2 2 2 6 6 6 6 10 10 10 10 10 10 3 3 3 3 13 13 13 13 4 4 4 4 22 22 22 22 22 22 5 5 5 5 6 6 6 6 14 14 14 14 14 14 14 14 14 14 21 21 21 21 16 16 16 16 17 17 17 17 21 21 21 21 17 17 17 17 23 23 23 23 23 23 23 23 23 27 27 27 27 27 27 27 27 27 3 13 3 13 5 9 5 9 11 12 14 11 12 14 4 22 4 22 14 21 14 21 5 7 5 7 23 27 31 23 27 31 6 8 6 8 1 9 1 9 13 16 13 16 13 16 10 16 10 16 15 32 15 32 17 19 17 19 16 20 16 20 13 32 13 32 15 20 15 20 24 25 26 24 25 26 24 25 26 28 29 30 28 29 30 28 29 30 0.9899 -178.915 -178.8465 1.2486 0.1581 -179.9549 179.9611 -0.1519 -120.453 118.7063 -0.8779 59.7309 -61.1097 179.306 -1.539 174.1576 178.3439 -5.9595 -1.1628 177.9135 178.9371 -1.9866 1.0446 -179.2944 -174.6233 5.0377 -72.1941 164.151 46.0785 103.0532 -20.6017 -138.6742 -0.033 179.6932 -179.6952 0.0309 -0.6101 179.5021 179.6634 -0.2244 0.145 -179.2355 120.373 -59.0075 -119.796 60.8236 0.616 -179.9061 -178.5393 0.9385 -179.6346 -3.8335 -0.6287 175.1724 178.965 -0.8115 -0.3612 179.8623 -179.2018 0.3765 0.8429 -179.5788 -0.2704 -175.7231 179.7711 4.3184 -0.5121 179.9165 179.2672 -0.3042 175.9816 -65.7905 53.9485 -59.2018 59.0261 178.7651 58.3771 176.605 -63.656 65.5058 -175.9018 -55.6021 -56.5728 62.0195 -177.6808 -175.6182 -57.0259 63.2738 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00200 0.00270 0.00430 0.00774 0.00998 0.01209 0.01323 0.01634 0.01694 0.01744 0.01970 0.02007 0.02171 0.02367 0.02424 0.02491 0.02622 0.02762 0.02845 0.02920 0.03111 0.03322 0.03818 0.03952 0.04009 0.04154 0.04528 0.04723 0.05030 0.05198 0.07067 0.08325 0.09770 0.09884 0.10213 0.10321 0.10987 0.11029 0.11312 0.11734 0.11991 0.12072 0.12404 0.12539 0.13363 0.13855 0.14761 0.15730 0.16237 0.17233 0.18021 0.19295 0.19429 0.20291 0.20742 0.21136 0.21197 0.22714 0.23069 0.23907 0.24943 0.27350 0.30449 0.32208 0.32391 0.32420 0.32628 0.32867 0.33308 0.33371 0.33521 0.33907 0.34446 0.35248 0.35888 0.35970 0.36178 0.36295 0.36728 0.37148 0.37744 0.40793 0.43145 0.44941 0.46416 0.49487 0.50625 0.52620 0.55148 0.72225 Angle between quadratic step and forces= 72.85 degrees. 1 2 0.00034234 0.00000008 0.00000006 0.00000001 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 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 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 2.66136 2.61000 2.85928 2.65948 2.72410 2.65031 3.08825 2.63564 2.05035 2.63869 2.05166 2.04907 2.06745 2.06766 2.84566 2.65377 2.52477 2.59467 2.59096 2.04245 2.55185 2.66168 2.04897 2.04314 1.96391 3.11256 3.07695 2.38054 2.07491 2.07558 2.07876 2.07835 2.07387 2.07553 2.08577 1.94124 2.25617 2.18165 1.85356 2.24797 1.97513 2.14768 2.15777 2.14608 2.07193 2.06516 2.12805 2.07871 2.07641 2.04940 2.12255 2.11123 1.95916 1.95398 1.79018 1.87391 1.94276 1.94503 1.95046 2.23211 2.10051 1.88908 2.31438 2.07968 2.15738 2.09658 2.02922 2.07637 2.11418 2.09262 2.09041 2.08239 2.11037 2.12266 2.00778 2.15028 1.89033 1.97384 1.88804 1.93989 1.90631 1.86390 1.94302 1.92009 2.01177 1.86452 1.86668 1.84983 1.95615 1.93780 1.97735 1.85362 1.86617 1.86570 0.01728 -3.12266 -3.12146 0.02179 0.00276 -3.14080 3.14091 -0.00265 -2.10230 2.07182 -0.01532 1.04250 -1.06657 3.12948 -0.02686 3.03962 3.11269 -0.10401 -0.02030 3.10518 3.12304 -0.03467 0.01823 -3.12928 -3.04775 0.08792 -1.26002 2.86498 0.80422 1.79862 -0.35957 -2.42032 -0.00058 3.13624 -3.13627 0.00054 -0.01065 3.13290 3.13572 -0.00392 0.00253 -3.12825 2.10090 -1.02987 -2.09083 1.06157 0.01075 -3.13995 -3.11610 0.01638 -3.13521 -0.06691 -0.01097 3.05734 3.12353 -0.01416 -0.00630 3.13919 -3.12766 0.00657 0.01471 -3.13424 -0.00472 -3.06695 3.13760 0.07537 -0.00894 3.14014 3.12880 -0.00531 3.07146 -1.14826 0.94158 -1.03327 1.03020 3.12004 1.01887 3.08234 -1.11101 1.14329 -3.07007 -0.97044 -0.98738 1.08244 -3.10112 -3.06512 -0.99529 1.10434 -0.00002 0.00001 0.00000 -0.00002 -0.00001 -0.00002 -0.00001 0.00002 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00002 -0.00002 0.00001 0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00002 -0.00003 -0.00002 -0.00001 0.00001 -0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00003 0.00002 -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 -0.00002 0.00002 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -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 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00005 0.00002 -0.00001 0.00000 -0.00007 -0.00001 0.00006 0.00003 -0.00002 0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00005 -0.00003 0.00003 0.00004 -0.00000 -0.00003 -0.00002 0.00000 -0.00000 0.00012 -0.00018 -0.00009 0.00002 0.00004 -0.00002 -0.00000 0.00002 0.00003 -0.00002 -0.00001 -0.00001 0.00002 0.00001 0.00002 -0.00003 0.00002 -0.00009 0.00006 -0.00002 0.00005 -0.00003 0.00000 -0.00003 0.00003 -0.00001 0.00001 0.00000 0.00013 -0.00013 -0.00001 -0.00000 0.00011 -0.00010 -0.00000 -0.00009 0.00009 0.00000 0.00004 -0.00004 -0.00005 0.00000 0.00005 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00005 -0.00011 0.00014 0.00003 0.00004 -0.00002 0.00006 0.00003 -0.00015 -0.00017 0.00015 0.00008 0.00001 -0.00008 0.00001 -0.00000 -0.00015 0.00008 0.00001 0.00004 0.00002 -0.00001 0.00003 0.00004 0.00008 0.00009 0.00001 0.00003 -0.00005 -0.00029 -0.00029 -0.00011 -0.00023 -0.00023 -0.00005 -0.00011 -0.00023 -0.00016 -0.00027 -0.00002 -0.00003 0.00002 0.00000 0.00015 0.00020 0.00027 0.00033 0.00037 0.00025 0.00042 0.00024 0.00012 0.00029 -0.00008 -0.00007 -0.00013 -0.00013 -0.00005 0.00003 -0.00005 0.00003 0.00009 0.00030 0.00029 0.00049 0.00029 0.00050 -0.00005 -0.00022 -0.00003 -0.00021 0.00016 -0.00015 0.00015 -0.00017 -0.00010 -0.00003 0.00013 0.00020 -0.00013 -0.00015 -0.00008 -0.00010 -0.00000 0.00035 0.00004 0.00039 0.00002 0.00004 -0.00006 -0.00004 0.00055 0.00055 0.00073 0.00066 0.00066 0.00084 0.00054 0.00054 0.00072 -0.00006 -0.00015 -0.00017 -0.00017 -0.00026 -0.00028 -0.00016 -0.00024 -0.00027 -0.00005 0.00005 0.00002 -0.00001 0.00000 -0.00007 -0.00001 0.00006 0.00003 -0.00002 0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00005 -0.00003 0.00003 0.00004 -0.00000 -0.00003 -0.00002 0.00000 -0.00000 0.00012 -0.00018 -0.00009 0.00002 0.00004 -0.00002 -0.00000 0.00002 0.00003 -0.00002 -0.00001 -0.00001 0.00002 0.00001 0.00002 -0.00003 0.00002 -0.00009 0.00006 -0.00002 0.00005 -0.00003 0.00000 -0.00003 0.00003 -0.00001 0.00001 0.00000 0.00013 -0.00013 -0.00001 -0.00000 0.00011 -0.00010 -0.00000 -0.00009 0.00009 0.00000 0.00004 -0.00004 -0.00005 0.00000 0.00005 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00005 -0.00011 0.00014 0.00003 0.00004 -0.00002 0.00006 0.00003 -0.00015 -0.00017 0.00015 0.00008 0.00001 -0.00008 0.00001 -0.00000 -0.00015 0.00008 0.00001 0.00004 0.00002 -0.00001 0.00003 0.00004 0.00008 0.00009 0.00001 0.00003 -0.00005 -0.00029 -0.00029 -0.00011 -0.00023 -0.00023 -0.00005 -0.00011 -0.00023 -0.00016 -0.00027 -0.00002 -0.00003 0.00002 0.00000 0.00015 0.00020 0.00027 0.00033 0.00037 0.00025 0.00042 0.00024 0.00012 0.00029 -0.00008 -0.00007 -0.00013 -0.00013 -0.00005 0.00003 -0.00005 0.00003 0.00009 0.00030 0.00029 0.00049 0.00029 0.00050 -0.00005 -0.00022 -0.00003 -0.00021 0.00016 -0.00015 0.00015 -0.00017 -0.00010 -0.00003 0.00013 0.00020 -0.00013 -0.00015 -0.00008 -0.00010 -0.00000 0.00035 0.00004 0.00039 0.00002 0.00004 -0.00006 -0.00004 0.00055 0.00055 0.00073 0.00066 0.00066 0.00084 0.00054 0.00054 0.00072 -0.00006 -0.00015 -0.00017 -0.00017 -0.00026 -0.00028 -0.00016 -0.00024 -0.00027 2.66130 2.61005 2.85930 2.65947 2.72410 2.65025 3.08824 2.63570 2.05037 2.63866 2.05166 2.04907 2.06744 2.06767 2.84566 2.65372 2.52474 2.59470 2.59100 2.04245 2.55182 2.66167 2.04897 2.04313 1.96403 3.11238 3.07686 2.38056 2.07495 2.07556 2.07875 2.07837 2.07391 2.07551 2.08576 1.94123 2.25619 2.18166 1.85358 2.24795 1.97515 2.14759 2.15783 2.14606 2.07197 2.06514 2.12805 2.07868 2.07644 2.04939 2.12256 2.11123 1.95929 1.95385 1.79017 1.87391 1.94287 1.94493 1.95046 2.23202 2.10060 1.88908 2.31442 2.07964 2.15733 2.09659 2.02927 2.07637 2.11419 2.09263 2.09042 2.08238 2.11037 2.12261 2.00766 2.15041 1.89036 1.97388 1.88802 1.93995 1.90635 1.86376 1.94285 1.92024 2.01186 1.86453 1.86661 1.84984 1.95614 1.93765 1.97743 1.85363 1.86621 1.86572 0.01727 -3.12263 -3.12141 0.02187 0.00285 -3.14079 3.14094 -0.00270 -2.10259 2.07153 -0.01543 1.04227 -1.06680 3.12943 -0.02697 3.03940 3.11253 -0.10428 -0.02031 3.10514 3.12306 -0.03467 0.01838 -3.12908 -3.04748 0.08825 -1.25965 2.86522 0.80464 1.79886 -0.35945 -2.42003 -0.00065 3.13616 -3.13640 0.00041 -0.01070 3.13293 3.13566 -0.00389 0.00262 -3.12795 2.10119 -1.02938 -2.09054 1.06207 0.01070 -3.14018 -3.11613 0.01617 -3.13505 -0.06706 -0.01083 3.05717 3.12343 -0.01419 -0.00618 3.13939 -3.12779 0.00642 0.01463 -3.13434 -0.00472 -3.06660 3.13764 0.07576 -0.00892 3.14017 3.12874 -0.00534 3.07201 -1.14771 0.94231 -1.03261 1.03086 3.12088 1.01941 3.08288 -1.11029 1.14323 -3.07021 -0.97061 -0.98755 1.08219 -3.10140 -3.06527 -0.99553 1.10407 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000007 0.001380 0.000342 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.895995e-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 1 1 1 2 2 3 3 4 4 5 5 6 10 10 10 13 13 14 15 15 15 16 16 17 21 22 22 22 23 23 23 27 27 27 2 6 10 3 13 4 22 5 7 6 8 9 11 12 14 14 21 16 17 18 21 17 19 20 32 23 27 31 24 25 26 28 29 30 1.4083 1.3812 1.5131 1.4073 1.4415 1.4025 1.6342 1.3947 1.085 1.3963 1.0857 1.0843 1.094 1.0942 1.5059 1.4043 1.336 1.373 1.3711 1.0808 1.3504 1.4085 1.0843 1.0812 1.0393 1.6471 1.6283 1.2597 1.098 1.0983 1.1 1.0998 1.0974 1.0983 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 1 1 1 11 11 12 2 2 14 10 10 13 17 17 18 14 14 17 15 15 16 13 13 15 3 3 3 23 23 27 22 22 22 24 24 25 22 22 22 28 28 29 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 10 10 10 10 10 10 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 27 27 27 27 27 27 6 10 10 3 13 13 4 22 22 5 7 7 6 8 8 5 9 9 11 12 14 12 14 14 14 21 21 13 16 16 18 21 21 17 19 19 16 20 20 15 32 32 23 27 31 27 31 31 24 25 26 25 26 26 28 29 30 29 30 30 119.5058 111.2248 129.2691 124.9991 106.2013 128.7995 113.1665 123.053 123.6309 122.9614 118.7126 118.3251 121.9282 119.1016 118.9696 117.4221 121.6131 120.9647 112.2517 111.9546 102.5697 107.3669 111.3122 111.442 111.753 127.8905 120.3502 108.2362 132.6042 119.1569 123.6089 120.1254 116.2657 118.9675 121.1338 119.8983 119.7714 119.3119 120.9153 121.6193 115.0371 123.2017 108.3081 113.0925 108.177 111.1477 109.2237 106.7937 111.3271 110.0132 115.2662 106.8289 106.953 105.9877 112.079 111.028 113.2938 106.2047 106.9237 106.8965 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 10 10 2 2 10 10 2 2 2 6 6 6 1 1 13 13 1 1 3 3 2 2 22 22 2 2 2 4 4 4 3 3 7 7 4 4 8 8 1 1 11 11 12 12 2 2 21 21 2 2 14 14 10 10 13 13 18 18 21 21 17 17 18 18 14 14 19 19 3 3 3 27 27 27 31 31 31 3 3 3 23 23 23 31 31 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 10 10 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 2 2 2 2 6 6 6 6 10 10 10 10 10 10 3 3 3 3 13 13 13 13 4 4 4 4 22 22 22 22 22 22 5 5 5 5 6 6 6 6 14 14 14 14 14 14 14 14 14 14 21 21 21 21 16 16 16 16 17 17 17 17 21 21 21 21 17 17 17 17 23 23 23 23 23 23 23 23 23 27 27 27 27 27 27 27 27 3 13 3 13 5 9 5 9 11 12 14 11 12 14 4 22 4 22 14 21 14 21 5 7 5 7 23 27 31 23 27 31 6 8 6 8 1 9 1 9 13 16 13 16 13 16 10 16 10 16 15 32 15 32 17 19 17 19 16 20 16 20 13 32 13 32 15 20 15 20 24 25 26 24 25 26 24 25 26 28 29 30 28 29 30 28 29 0.9899 -178.915 -178.8465 1.2486 0.1581 -179.9549 179.9611 -0.1519 -120.453 118.7063 -0.8779 59.7309 -61.1097 179.306 -1.539 174.1576 178.3439 -5.9595 -1.1628 177.9135 178.9371 -1.9866 1.0446 -179.2944 -174.6233 5.0377 -72.1941 164.151 46.0785 103.0532 -20.6017 -138.6742 -0.033 179.6932 -179.6952 0.0309 -0.6101 179.5021 179.6634 -0.2244 0.145 -179.2355 120.373 -59.0075 -119.796 60.8236 0.616 -179.9061 -178.5393 0.9385 -179.6346 -3.8335 -0.6287 175.1724 178.965 -0.8115 -0.3612 179.8623 -179.2018 0.3765 0.8429 -179.5788 -0.2704 -175.7231 179.7711 4.3184 -0.5121 179.9165 179.2672 -0.3042 175.9816 -65.7905 53.9485 -59.2018 59.0261 178.7651 58.3771 176.605 -63.656 65.5058 -175.9018 -55.6021 -56.5728 62.0195 -177.6808 -175.6182 -57.0259 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1.408329 0.000000 2.497517 1.407337 0.000000 2.770370 2.345324 1.402486 0.000000 2.373536 2.717877 2.457786 1.394721 0.000000 1.381150 2.409762 2.896249 2.440262 1.396333 0.000000 3.854482 3.343544 2.146224 1.084997 2.135059 3.404721 0.000000 3.358390 3.803373 3.425018 2.144036 1.085690 2.144059 2.437568 0.000000 2.157168 3.406589 3.980397 3.422397 2.164143 1.084324 4.293181 2.480161 0.000000 1.513067 2.411567 3.769020 4.265499 3.834583 2.615807 5.350324 4.743062 2.917805 0.000000 2.177156 3.167998 4.465756 4.843736 4.267781 2.987632 5.911891 5.074062 3.041829 1.094048 0.000000 2.173585 3.153997 4.443096 4.831810 4.266563 2.990702 5.899155 5.077496 3.053623 1.094159 1.763163 0.000000 2.279095 1.441530 2.569238 3.743474 4.134975 3.590586 4.677384 5.219237 4.435342 2.358650 3.111581 3.109110 0.000000 2.355565 2.355969 3.721842 4.656940 4.661798 3.717209 5.689059 5.692534 4.274028 1.505857 2.159188 2.160882 1.404315 0.000000 4.591350 3.716701 4.490403 5.839361 6.433650 5.930081 6.620730 7.518637 6.729387 4.233416 4.798122 4.816257 2.345275 2.754322 0.000000 3.718869 3.638709 4.932656 5.975759 6.034554 5.064224 6.980477 7.064286 5.537103 2.636681 3.004152 3.015610 2.395030 1.373040 2.404480 0.000000 4.661463 4.173306 5.243418 6.479337 6.811783 6.042362 7.382746 7.884433 6.665322 3.864090 4.289754 4.305469 2.739399 2.396324 1.371076 1.408501 0.000000 5.568771 4.563457 5.118873 6.510915 7.252062 6.872856 7.182961 8.328691 7.721753 5.304004 5.859913 5.882874 3.291761 3.833158 1.080818 3.409959 2.165299 0.000000 4.301789 4.500754 5.856117 6.789924 6.673084 5.555593 7.830898 7.649021 5.842253 2.958542 3.084617 3.097591 3.390393 2.144843 3.384182 1.084267 2.163794 4.312810 0.000000 5.699972 5.254421 6.309471 7.558235 7.884582 7.078012 8.452304 8.953919 7.650908 4.787136 5.116950 5.134498 3.820181 3.382809 2.121377 2.172006 1.081181 2.499008 2.504480 0.000000 3.583273 2.495736 3.144409 4.506523 5.184596 4.838540 5.270715 6.263454 5.737580 3.630075 4.309540 4.319876 1.336049 2.377644 1.350381 2.748802 2.358361 2.069654 3.832939 3.331954 0.000000 4.000141 2.675842 1.634233 2.678894 3.974229 4.527172 2.860020 4.821419 5.610853 5.059553 5.796696 5.729496 3.213978 4.592203 4.349800 5.544646 5.437050 4.643836 6.582863 6.411790 3.088276 0.000000 4.596096 3.351171 2.659838 3.634434 4.787722 5.212317 3.824439 5.621631 6.244754 5.467816 6.394385 5.886325 3.602912 4.877230 4.372908 5.672018 5.449699 4.567197 6.689716 6.342328 3.313823 1.647096 0.000000 5.634677 4.336324 3.629294 4.604325 5.826153 6.289519 4.657023 6.630275 7.331066 6.431808 7.341564 6.866267 4.399480 5.687693 4.677908 6.321137 5.874730 4.616406 7.359905 6.659501 3.815783 2.287792 1.097994 0.000000 4.803140 3.751405 2.931229 3.521734 4.604052 5.176119 3.559863 5.296657 6.153645 5.805617 6.770034 6.094874 4.276843 5.453126 5.323571 6.357278 6.292809 5.592226 7.317612 7.207237 4.233610 2.271029 1.098350 1.763594 0.000000 4.281624 3.124879 2.914943 4.019815 4.961560 5.095987 4.453378 5.882504 6.070491 4.895513 5.882704 5.209975 3.056375 4.182452 3.679191 4.854764 4.633199 3.964296 5.836648 5.497265 2.761882 2.338735 1.100030 1.766362 1.755563 0.000000 5.210941 4.034632 2.721994 3.103671 4.492203 5.409514 2.686925 5.067079 6.457833 6.441927 7.089784 7.133797 4.766891 6.124570 5.850849 7.116645 6.991689 6.016245 8.148415 7.943886 4.634784 1.628251 2.701709 2.949391 2.927860 3.691651 0.000000 5.452321 4.425219 3.037210 3.023314 4.351075 5.433543 2.336838 4.754680 6.429317 6.788455 7.487324 7.366319 5.341329 6.643639 6.624207 7.721650 7.706510 6.850811 8.721556 8.687347 5.366710 2.281895 2.936235 3.255866 2.735519 3.966389 1.099816 0.000000 6.151476 4.887453 3.670528 4.188160 5.580426 6.454897 3.760489 6.158932 7.515459 7.287848 7.954587 7.982513 5.402851 6.799383 6.094009 7.658406 7.342322 6.064616 8.722623 8.215162 5.014610 2.266709 2.962673 2.788686 3.293478 3.991643 1.097447 1.757171 0.000000 5.312791 4.251671 2.978805 3.141497 4.433827 5.399879 2.662031 4.921581 6.404256 6.577528 7.076852 7.367859 5.062231 6.360469 6.244636 7.388553 7.332522 6.451050 8.390975 8.293944 5.026558 2.296064 3.678716 3.979563 3.938830 4.579584 1.098323 1.766118 1.763904 0.000000 4.328628 2.945522 2.354158 3.571758 4.755773 5.092154 3.867700 5.673088 6.158423 5.132298 5.757377 5.928609 3.004428 4.386792 3.608735 5.128710 4.802642 3.764329 6.197377 5.705424 2.493663 1.259729 2.380377 2.691230 3.297501 2.786080 2.328817 3.275852 2.617646 2.695546 0.000000 3.982149 2.669296 2.816277 4.215310 5.138026 5.073819 4.805519 6.176697 6.068567 4.362040 5.050960 5.084739 2.010054 3.287359 2.107260 3.784158 3.319463 2.400831 4.868190 4.214688 1.039256 2.286889 2.642708 3.020567 3.661095 2.391685 3.744951 4.548651 4.023131 4.188320 1.541101 0.000000 0.7822719 0.4868552 0.3175216 1 -622.672573911 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111111111 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 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 2.27D-14 1.01D-09 XBig12= 1.30D+02 4.53D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 2.27D-14 1.01D-09 XBig12= 1.07D+01 3.83D-01. 96 vectors produced by pass 2 Test12= 2.27D-14 1.01D-09 XBig12= 2.53D-01 8.17D-02. 96 vectors produced by pass 3 Test12= 2.27D-14 1.01D-09 XBig12= 2.55D-03 6.44D-03. 96 vectors produced by pass 4 Test12= 2.27D-14 1.01D-09 XBig12= 2.22D-05 3.75D-04. 96 vectors produced by pass 5 Test12= 2.27D-14 1.01D-09 XBig12= 1.60D-07 3.31D-05. 96 vectors produced by pass 6 Test12= 2.27D-14 1.01D-09 XBig12= 1.02D-09 2.12D-06. 46 vectors produced by pass 7 Test12= 2.27D-14 1.01D-09 XBig12= 5.89D-12 1.78D-07. 3 vectors produced by pass 8 Test12= 2.27D-14 1.01D-09 XBig12= 3.48D-14 1.49D-08. 1 vectors produced by pass 9 Test12= 2.27D-14 1.01D-09 XBig12= 2.01D-16 1.27D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 722 with 99 vectors. Isotropic polarizability for W= 0.000000 225.47 Bohr**3. End of Minotr F.D. properties file 721 does not exist. alpha 52 53 54 55 56 57 58 59 60 61 O O O O O V V V V V -0.345060 -0.335985 -0.322949 -0.318498 -0.297788 -0.027243 0.006648 0.031330 0.043073 0.047352 1.067882 1.375196 1.120528 1.194069 1.172011 1.467009 1.314751 0.132940 0.136141 0.142213 6.198797157522D+02 PT45534.400S 2023-01-16T17:42:29.000 -10.33427 -10.31781 -10.30814 -10.29605 -10.29127 -10.28673 -10.27270 -10.26711 -10.21289 -10.20322 -6.75138 -1.13838 -1.00326 -0.96079 -0.92857 -0.87455 -0.85002 -0.81794 -0.78790 -0.75572 -0.75129 -0.72536 -0.71679 -0.68786 -0.65572 -0.62710 -0.61722 -0.59603 -0.57883 -0.55762 -0.54873 -0.53669 -0.53447 -0.52394 -0.50752 -0.47993 -0.47280 -0.47237 -0.46073 -0.45254 -0.43810 -0.42845 -0.41973 -0.41668 -0.41255 -0.39521 -0.34506 -0.33598 -0.32295 -0.31850 -0.29779 -0.02724 0.00665 0.03133 0.04307 0.04735 0.05480 0.05828 0.06109 0.06679 0.07311 0.07615 0.07773 0.08085 0.08407 0.09596 0.09760 0.10313 0.10787 0.11479 0.11685 0.12038 0.12798 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1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 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 H 1S 2S 3S 4S 5PX 5PY 5PZ 9 H 1S 2S 3S 4S 5PX 5PY 5PZ 10 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 11 H 1S 2S 3S 4S 5PX 5PY 5PZ 12 H 1S 2S 3S 4S 5PX 5PY 5PZ 13 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 14 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 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 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 H 1S 2S 3S 4S 5PX 5PY 5PZ 19 H 1S 2S 3S 4S 5PX 5PY 5PZ 20 H 1S 2S 3S 4S 5PX 5PY 5PZ 21 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 22 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 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 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 28 H 1S 2S 3S 4S 5PX 5PY 5PZ 29 H 1S 2S 3S 4S 5PX 5PY 5PZ 30 H 1S 2S 3S 4S 5PX 5PY 5PZ 31 H 1S 2S 3S 4S 5PX 5PY 5PZ 32 H 1S 2S 3S 4S 5PX 5PY 5PZ 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 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 H 1S|2S|3S|4S|5PX|5PY|5PZ|9 H 1S|2S|3S|4S|5PX|5PY|5PZ|10 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|11 H 1S|2S|3S|4S|5PX|5PY|5PZ|12 H 1S|2S|3S|4S|5PX|5PY|5PZ|13 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|14 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 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|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 H 1S|2S|3S|4S|5PX|5PY|5PZ|19 H 1S|2S|3S|4S|5PX|5PY|5PZ|20 H 1S|2S|3S|4S|5PX|5PY|5PZ|21 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|22 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|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 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|28 H 1S|2S|3S|4S|5PX|5PY|5PZ|29 H 1S|2S|3S|4S|5PX|5PY|5PZ|30 H 1S|2S|3S|4S|5PX|5PY|5PZ|31 H 1S|2S|3S|4S|5PX|5PY|5PZ|32 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10446 0.88471 0.22429 0.22345 0.18382 0.76283 0.51566 0.51414 0.45661 0.41056 0.25215 0.21822 0.31861 -0.21760 -0.05930 -0.08337 -0.00839 0.00915 0.01095 0.01344 0.02302 0.01724 1.10433 0.88476 0.21828 0.22220 0.20313 0.75399 0.51271 0.51284 0.49530 0.39175 0.22723 0.16403 0.30987 0.18343 -0.09610 -0.01126 -0.04209 0.01090 0.01185 0.01047 0.02163 0.01902 1.10468 0.88455 0.22605 0.21597 0.17190 0.77205 0.52727 0.50171 0.42607 0.49771 0.24343 0.16374 0.26400 0.08844 0.04309 -0.27017 -0.01878 0.00884 0.00690 0.01293 0.01315 0.01858 1.10442 0.88469 0.22016 0.22899 0.18751 0.75421 0.50477 0.52070 0.45898 0.46671 0.20236 0.26892 0.33491 -0.27139 -0.12021 -0.04116 0.06342 0.00570 0.00890 0.01016 0.01795 0.01529 1.10448 0.88466 0.22216 0.22635 0.18401 0.76098 0.50888 0.51573 0.44963 0.44811 0.22854 0.23281 0.29537 0.18413 -0.00959 0.04717 0.00066 0.01041 0.00865 0.00840 0.01327 0.01887 1.10435 0.88473 0.21926 0.23069 0.19341 0.74856 0.50358 0.52394 0.47282 0.46961 0.27750 0.15838 0.32678 0.16697 0.09482 -0.10284 0.03605 0.00582 0.00848 0.01091 0.01784 0.01457 0.27338 0.48506 0.05332 -0.03722 0.00569 0.01131 0.00770 0.27264 0.49542 0.02676 -0.04663 0.00751 0.01154 0.00509 0.27170 0.49664 0.03669 -0.03909 0.01271 0.00444 0.00792 1.10428 0.88497 0.21331 0.20699 0.22096 0.74210 0.52091 0.51442 0.53191 0.37333 0.24578 0.19089 0.33541 0.42781 0.05406 -0.00547 0.04401 0.01418 0.00765 0.00973 0.01159 0.01464 0.26753 0.47275 0.00190 0.00930 0.00483 0.00465 0.01350 0.26736 0.47264 -0.00181 0.00062 0.01088 0.00609 0.00600 1.10454 0.88454 0.21072 0.23886 0.18000 0.77769 0.48349 0.55009 0.44857 0.36964 0.04255 0.16342 0.25031 0.50987 0.18198 0.33325 0.09209 0.01204 0.01853 0.01629 0.02648 0.02699 1.10440 0.88469 0.21557 0.23550 0.18756 0.76023 0.50971 0.52503 0.46463 0.42797 0.30881 0.20020 0.32872 -0.49478 -0.01885 0.19448 -0.07247 0.00875 0.00954 0.01317 0.01700 0.02334 1.10448 0.88459 0.23108 0.21133 0.19062 0.76151 0.52371 0.48352 0.46249 0.46135 0.22735 0.09416 0.28096 -0.29641 0.10875 -0.01325 0.06774 0.01012 0.00878 0.01657 0.02460 0.01875 1.10448 0.88460 0.22040 0.23354 0.17886 0.76281 0.51147 0.52609 0.44284 0.46921 0.18431 0.20306 0.28812 -0.65971 0.01557 -0.02803 0.06011 0.00546 0.00924 0.01168 0.01556 0.01835 1.10435 0.88471 0.22264 0.23024 0.19060 0.74990 0.51352 0.52149 0.46867 0.47936 0.19766 0.29182 0.31000 0.28620 0.00528 0.12334 0.02170 0.00770 0.00943 0.00726 0.01461 0.01585 0.26998 0.48431 -0.00877 -0.04942 0.01379 0.00417 0.00636 0.27025 0.49041 0.00533 -0.06626 0.00798 0.00877 0.00786 0.27011 0.48558 -0.00144 -0.05085 0.00553 0.01387 0.00567 1.09528 0.89578 0.26632 0.26539 0.27267 0.85511 0.60743 0.60764 0.62185 0.66992 0.36091 0.29960 0.48634 -0.26725 -0.07772 -0.18971 -0.08679 0.00293 0.00519 0.00613 0.00913 0.00970 1.13190 0.85525 0.15607 0.17089 0.16070 0.58354 0.36530 0.38511 0.37282 0.21545 0.12364 0.21133 0.12089 0.32439 0.11009 0.06157 0.04279 0.01504 0.03077 0.02513 0.02180 0.02160 1.10435 0.88492 0.20747 0.20994 0.22020 0.73103 0.48915 0.49438 0.51669 0.50452 0.35637 0.34866 0.38682 0.08324 0.03297 -0.01583 -0.02436 0.00427 0.01227 0.00437 0.00696 0.00695 0.27050 0.48694 0.08517 0.00327 0.00997 0.00535 0.00794 0.26997 0.48550 0.08135 -0.02687 0.00805 0.00721 0.00811 0.27173 0.49055 0.11737 -0.00986 0.00638 0.01094 0.00652 1.10432 0.88491 0.20925 0.22409 0.20665 0.73005 0.49320 0.52888 0.48760 0.51143 0.35658 0.39061 0.35068 0.05420 0.01706 -0.04686 0.01019 0.00222 0.00922 0.01134 0.00656 0.00525 0.27044 0.49072 0.09927 -0.00967 0.00806 0.00792 0.00761 0.27058 0.48874 0.08808 -0.01039 0.01044 0.00631 0.00686 0.27081 0.48754 0.09416 -0.00556 0.00528 0.00837 0.00975 0.26062 0.57288 0.33750 -0.00633 0.00507 0.00281 0.00332 0.24323 0.38231 0.04813 -0.22445 0.01293 0.02443 0.01263 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 C C C C C C H H H C H H C C C C C H H H N B C H H H C H H H H H 0.225339 -0.108263 0.097895 0.173995 -0.343691 -0.366217 0.200770 0.227654 0.208990 -0.663463 0.225537 0.238211 -0.921922 0.166820 0.137202 0.541968 -0.656331 0.279557 0.275656 0.271536 0.284139 -0.506083 -0.565330 0.130846 0.166678 0.106363 -0.547441 0.125650 0.139373 0.129651 -0.175881 0.500794 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 10 13 14 15 16 17 21 22 23 27 C C C C C C C C C C C C N B C C 0.225339 -0.108263 0.097895 0.374764 -0.116037 -0.157227 -0.199715 -0.921922 0.166820 0.416759 0.817623 -0.384795 0.784932 -0.681965 -0.161443 -0.152767 -0.00000 221.060 -35.869 285.264 40.351 38.635 170.099 217.055 -27.570 250.843 32.997 27.454 166.724 -13.0387 -6.0902 -1.2888 0.0004 0.0004 0.0005 65.6174 86.7267 108.1055 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 65.4880 86.7174 108.1030 147.4823 169.1140 213.9221 234.2951 242.2602 246.5389 254.0546 273.7732 324.1686 371.8058 418.1857 423.5713 475.4373 520.0497 542.2697 556.9015 566.0918 577.8596 645.8387 674.1042 728.5146 747.0045 766.3980 789.0755 792.2270 793.5991 808.0475 822.6876 861.9464 894.4904 906.9166 924.8515 939.8300 956.3564 974.3606 1000.9818 1016.3382 1020.8378 1035.7714 1044.5235 1075.3871 1088.2008 1104.7432 1134.9069 1176.0031 1187.4033 1205.1739 1215.7377 1216.1882 1236.9924 1254.2427 1286.5803 1301.7383 1308.7855 1317.9973 1353.9347 1382.3566 1415.9218 1449.1880 1461.2219 1470.9939 1478.9029 1482.9554 1488.7258 1499.8193 1511.1006 1574.0585 1640.4096 1653.9465 1686.9635 1704.8816 2103.3847 2986.8699 2991.0169 3045.9253 3049.9902 3061.6947 3063.5805 3066.5694 3107.1134 3149.5605 3176.6566 3193.9024 3203.5682 3207.3167 3237.2297 3255.6387 3.4014 3.3931 3.2816 3.0861 3.5444 1.2767 1.8783 1.6909 2.3540 1.6411 3.4365 3.7943 2.8574 4.3519 3.5364 2.9889 3.5026 3.9034 3.1922 4.7194 3.3413 6.2058 4.9571 2.9601 2.2229 1.4729 2.4026 1.5608 1.8294 1.6033 1.6477 4.4394 1.6763 2.6313 1.5547 1.3786 1.5854 1.9533 1.4629 1.3642 1.3517 2.1779 5.9096 2.2188 1.8715 1.8988 1.7394 1.1403 1.4340 1.3920 1.5048 1.5278 1.9868 2.2754 3.1577 1.8920 1.3177 1.2923 3.2514 1.8943 2.7785 1.1368 3.3545 1.0523 1.0609 1.0846 1.0671 2.2701 2.6146 2.8264 5.8977 6.4605 5.0842 5.7401 1.0724 1.0367 1.0372 1.0976 1.0978 1.1000 1.0991 1.0610 1.1026 1.0891 1.0866 1.0913 1.0967 1.0924 1.0920 1.0991 0.0086 0.0150 0.0226 0.0395 0.0597 0.0344 0.0608 0.0585 0.0843 0.0624 0.1518 0.2349 0.2327 0.4484 0.3738 0.3981 0.5581 0.6763 0.5833 0.8911 0.6574 1.5251 1.3272 0.9256 0.7308 0.5097 0.8814 0.5771 0.6788 0.6168 0.6570 1.9433 0.7902 1.2751 0.7835 0.7174 0.8543 1.0926 0.8636 0.8302 0.8300 1.3767 3.7988 1.5118 1.3058 1.3653 1.3200 0.9292 1.1912 1.1912 1.3104 1.3314 1.7912 2.1090 3.0796 1.8889 1.3299 1.3226 3.5117 2.1327 3.2820 1.4067 4.2199 1.3415 1.3671 1.4054 1.3934 3.0086 3.5175 4.1260 9.3506 10.4125 8.5248 9.8301 2.7954 5.4492 5.4672 6.0000 6.0168 6.0752 6.0779 5.8783 6.2714 6.3651 6.4602 6.5589 6.6313 6.6206 6.7427 6.8635 0.3300 2.6123 0.3962 9.7212 8.4174 5.9052 4.3946 6.3733 6.4878 1.3910 1.0198 0.5235 3.6403 10.1262 4.1531 0.9850 2.2500 0.6471 0.6171 0.6971 3.3483 5.6178 0.1627 2.0836 6.0764 13.3518 33.3148 68.9206 27.2175 1.6550 6.5117 10.4342 1.0713 21.8480 8.7619 9.5441 8.2200 7.5029 21.0296 0.7506 0.4234 15.8092 0.9881 32.4826 63.9934 8.7445 5.7420 0.0680 4.9626 45.1322 79.5993 32.3213 41.3151 45.8895 117.9012 10.7587 41.6196 35.4013 21.1687 107.1213 30.7133 11.9448 18.9123 1.1506 1.7376 5.4794 2.6989 10.2940 33.8055 104.7592 76.8389 110.7123 111.0149 286.5581 551.3445 84.5725 71.2711 92.1579 78.1329 25.6369 129.9238 8.1820 2.4112 845.1901 2.9620 19.0062 39.4951 4.3709 0.3922 0.1951 -0.02 -0.01 0.04 0.00 0.01 -0.00 0.03 0.03 -0.06 0.06 0.06 -0.13 0.06 0.05 -0.12 0.01 0.01 -0.02 0.09 0.08 -0.18 0.09 0.07 -0.18 -0.01 -0.00 0.01 -0.07 -0.05 0.15 -0.17 -0.13 0.16 -0.03 -0.02 0.27 0.00 0.01 0.01 -0.04 -0.02 0.09 0.07 0.06 -0.09 -0.03 -0.02 0.10 0.02 0.02 0.00 0.11 0.10 -0.17 -0.06 -0.06 0.18 0.03 0.03 0.00 0.05 0.06 -0.08 -0.01 -0.01 -0.01 -0.04 -0.15 -0.10 -0.06 -0.20 -0.09 -0.07 -0.22 -0.08 -0.03 -0.14 -0.21 -0.08 -0.03 0.19 -0.15 -0.13 0.21 -0.12 -0.06 0.26 -0.03 0.08 0.28 0.04 0.09 -0.03 0.07 0.08 -0.12 0.03 0.03 -0.08 0.03 0.04 -0.08 -0.01 0.02 -0.02 -0.07 -0.01 0.07 -0.07 -0.02 0.08 -0.02 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