Gaussian 16 GINC-IRENE5125 PENASFRA no2_quinoline_h2 AS64L-G16RevC.02 6-Jun-2023 Gaussian 16 7-Dec-2021 AS64L-G16RevC.02 RwB97XD GenECP FOpt # opt freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosymm pop=(regular,orbitals=20) optcyc=300 scfcyc=300 224.925 0 1 AuxInfo=1/0/N:6,11,5,8,1,12,4,2,3,17,16,18,19,20,21,22,23/E:(12,13)(14,15,16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.4,14.1,15.1,16.1,17.1/rA:25nC3C3C3C3C3C3HC3HHC3C3HHHNB4NNO1O1O1O1HH/rB:s1;s2;s3;s4;s1s5;s1;s4;s5;s6;s8;s11;s8;s11;s12;s3s12;s2;s17;s17;s18;s18;s19;s19;s17;s16;/rC:.0944,2.0461,.1427;.0934,.6801,-.0607;-1.1547,-.0129,-.1113;-2.3607,.7015,.0785;-2.307,2.0987,.3084;-1.1069,2.7572,.3363;1.0289,2.5963,.1668;-3.5716,-.0276,.0188;-3.235,2.6412,.4564;-1.0724,3.8261,.5065;-3.5284,-1.372,-.2245;-2.2711,-1.9874,-.4141;-4.5152,.4878,.1638;-4.431,-1.9675,-.2775;-2.2174,-3.0537,-.6152;-1.1285,-1.3459,-.365;1.3998,-.1104,-.1994;2.7391,.6734,-.2957;1.6148,-1.5236,.4085;2.9841,1.2894,-1.3177;3.4366,.676,.7022;1.4155,-1.5714,1.6071;2.0098,-2.4521,-.2727;1.2811,-.4212,-1.3315;-.2629,-1.825,-.5102; /ccc/products/gaussian-16-C.02/system/default/g16/g16 Output=no2_quinoline_h2.log nprocshared=128 mem=30GB chk=no2_quinoline_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=1,96=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 no2_quinoline_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 1 1 1 2 2 3 3 4 4 5 5 6 8 8 11 11 12 12 16 17 17 17 18 18 19 19 2 6 7 3 17 4 16 5 8 6 9 10 11 13 12 14 15 16 25 18 19 24 20 21 22 23 1.3811 1.4093 1.0848 1.4285 1.5333 1.4145 1.3571 1.417 1.4147 1.3692 1.0851 1.0829 1.367 1.0849 1.4126 1.0826 1.0864 1.3113 1.0 1.5548 1.5534 1.18 1.2182 1.2175 1.216 1.2174 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 4 4 11 8 8 12 11 11 15 3 3 12 2 2 2 18 18 19 17 17 20 17 17 22 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 8 8 8 11 11 11 12 12 12 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 6 7 7 3 17 17 4 16 16 5 8 8 6 9 9 5 10 10 11 13 13 12 14 14 15 16 16 12 25 25 18 19 24 19 24 24 20 21 21 22 23 23 121.2462 120.3722 118.3789 119.0589 121.5086 119.4161 119.6771 117.793 122.5212 119.1744 117.6312 123.1931 120.7165 118.8627 120.4198 120.1052 119.5065 120.3883 119.1666 119.6055 121.2277 118.7158 121.5535 119.7304 119.7629 123.8728 116.3642 118.0837 120.9581 120.9581 118.6642 123.4747 97.8645 111.3263 99.2057 98.6147 118.6951 116.3417 124.8473 113.5012 121.3193 125.0826 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 7 7 2 2 7 7 1 1 17 17 1 1 1 3 3 3 2 2 16 16 2 2 4 4 3 3 8 8 3 3 5 5 4 4 9 9 4 4 13 13 8 8 14 14 11 11 15 15 2 2 19 19 24 24 2 2 18 18 24 24 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 11 11 11 11 12 12 12 12 17 17 17 17 17 17 17 17 17 17 17 17 2 2 2 2 6 6 6 6 3 3 3 3 17 17 17 17 17 17 4 4 4 4 16 16 16 16 5 5 5 5 8 8 8 8 6 6 6 6 11 11 11 11 12 12 12 12 16 16 16 16 18 18 18 18 18 18 19 19 19 19 19 19 3 17 3 17 5 10 5 10 4 16 4 16 18 19 24 18 19 24 5 8 5 8 12 25 12 25 6 9 6 9 11 13 11 13 1 10 1 10 12 14 12 14 15 16 15 16 3 25 3 25 20 21 20 21 20 21 22 23 22 23 22 23 1.733 -176.7837 -178.8794 2.6039 -0.8237 179.1919 179.7769 -0.2076 -1.4967 177.4534 177.0515 -3.9984 -7.9853 141.1501 -113.0297 173.5032 -37.3614 68.4588 0.3716 179.9591 -178.527 1.0605 -179.9264 0.0736 -1.0082 178.9918 0.5535 -179.8094 -179.0097 0.6274 -0.3896 179.7559 179.18 -0.6745 -0.3492 179.6351 -179.9807 0.0036 -0.2645 179.9471 179.5876 -0.2009 -179.5899 0.3388 0.2025 -179.8688 0.2951 -179.7049 -179.774 0.226 -71.5375 104.74 135.8092 -47.9133 32.7375 -150.985 -55.93 127.4753 95.1735 -81.4211 -161.3618 22.0436 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 26 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00104 0.00621 0.01175 0.01640 0.01872 0.01907 0.02007 0.02096 0.02120 0.02139 0.02196 0.02225 0.02259 0.02300 0.02383 0.02432 0.02523 0.03045 0.04100 0.05543 0.05775 0.05941 0.07283 0.15188 0.15726 0.15932 0.15990 0.16004 0.16046 0.16196 0.16445 0.18810 0.21193 0.21628 0.22100 0.22359 0.23377 0.23752 0.24808 0.25245 0.25450 0.26424 0.27439 0.28315 0.30826 0.35041 0.35239 0.35389 0.35413 0.35640 0.35715 0.36287 0.38066 0.40724 0.41838 0.42516 0.43313 0.46421 0.47248 0.48837 0.49358 0.52645 0.54830 0.61661 0.68059 0.81831 0.95117 0.96570 1.00469 -9.96948376e-10 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 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 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 2.60586 2.67221 2.04411 2.68415 3.04758 2.67893 2.59400 2.67509 2.66233 2.57955 2.04803 2.04733 2.59956 2.04979 2.62824 2.04209 2.04439 2.50127 1.94751 2.99533 3.02810 2.27173 2.31701 2.30408 2.28462 2.34456 2.14636 2.07409 2.06209 2.01492 2.17913 2.08768 2.14325 2.09918 2.04073 2.06877 2.07382 2.14056 2.08196 2.08046 2.12074 2.10889 2.07710 2.09699 2.11272 2.07346 2.09699 2.06607 2.12901 2.08771 2.14772 2.10437 2.03098 2.16713 2.03612 2.07138 2.04039 1.87312 1.96136 1.89169 1.82366 1.86602 2.08835 2.05407 2.13541 2.13420 2.01847 2.12726 -0.03836 3.04499 -3.14077 -0.05742 -0.01438 -3.13432 3.08828 -0.03166 0.07135 -3.06210 -3.01527 0.13446 -0.22479 1.90317 -2.33347 2.85631 -1.29892 0.74763 -0.05171 3.09812 3.08200 -0.05136 -3.11036 0.17367 0.03891 -2.96025 -0.00441 -3.13946 3.12861 -0.00644 0.02015 -3.12884 -3.11284 0.02135 0.03645 -3.12704 -3.11185 0.00784 0.02605 3.13728 -3.10805 0.00318 3.08387 -0.04079 -0.02810 3.13043 0.00767 3.00416 -3.11808 -0.12160 -0.45057 2.79941 -2.56882 0.68116 1.72925 -1.30395 -1.59529 1.46108 0.62299 -2.60382 2.57996 -0.64686 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 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 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 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 0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00002 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00006 -0.00002 0.00002 0.00008 -0.00000 -0.00001 -0.00010 0.00009 0.00000 0.00002 -0.00002 -0.00000 0.00002 0.00004 0.00001 0.00003 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00003 -0.00004 -0.00005 -0.00005 -0.00000 -0.00001 -0.00002 0.00003 0.00001 0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00001 0.00001 0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00055 -0.00051 -0.00054 -0.00050 -0.00056 -0.00052 0.00012 0.00009 0.00008 0.00005 0.00011 0.00008 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00004 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00003 0.00003 0.00001 0.00002 -0.00003 -0.00003 -0.00001 -0.00002 -0.00001 -0.00000 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00001 -0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00002 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00001 0.00000 0.00001 -0.00000 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -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 0.00001 -0.00002 -0.00003 0.00000 0.00000 -0.00000 -0.00000 0.00001 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 0.00001 -0.00008 -0.00002 0.00001 0.00010 -0.00000 0.00000 -0.00010 0.00009 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00004 -0.00001 0.00003 -0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00000 -0.00002 -0.00003 -0.00008 -0.00003 -0.00003 -0.00004 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00002 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 0.00002 -0.00000 0.00002 -0.00053 -0.00050 -0.00053 -0.00050 -0.00057 -0.00054 0.00011 0.00008 0.00006 0.00003 0.00011 0.00007 2.60585 2.67221 2.04411 2.68414 3.04758 2.67893 2.59400 2.67509 2.66233 2.57955 2.04803 2.04733 2.59956 2.04979 2.62824 2.04209 2.04439 2.50127 1.94752 2.99531 3.02807 2.27173 2.31702 2.30408 2.28462 2.34457 2.14636 2.07410 2.06208 2.01493 2.17912 2.08769 2.14325 2.09917 2.04074 2.06877 2.07382 2.14056 2.08196 2.08046 2.12074 2.10889 2.07710 2.09699 2.11272 2.07346 2.09699 2.06607 2.12901 2.08771 2.14772 2.10437 2.03098 2.16712 2.03612 2.07139 2.04030 1.87311 1.96138 1.89179 1.82366 1.86603 2.08824 2.05417 2.13542 2.13420 2.01848 2.12724 -0.03835 3.04503 -3.14078 -0.05740 -0.01440 -3.13434 3.08828 -0.03165 0.07136 -3.06210 -3.01530 0.13443 -0.22487 1.90314 -2.33349 2.85626 -1.29891 0.74764 -0.05172 3.09812 3.08199 -0.05136 -3.11035 0.17365 0.03892 -2.96027 -0.00441 -3.13946 3.12860 -0.00644 0.02015 -3.12883 -3.11284 0.02136 0.03646 -3.12703 -3.11184 0.00785 0.02605 3.13729 -3.10805 0.00319 3.08387 -0.04079 -0.02811 3.13042 0.00767 3.00418 -3.11808 -0.12158 -0.45111 2.79891 -2.56935 0.68066 1.72868 -1.30449 -1.59518 1.46116 0.62305 -2.60379 2.58006 -0.64679 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000002 0.001155 0.000161 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.746564e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 1 2 2 3 3 4 4 5 5 6 8 8 11 11 12 12 16 17 17 17 18 18 19 19 2 6 7 3 17 4 16 5 8 6 9 10 11 13 12 14 15 16 25 18 19 24 20 21 22 23 1.379 1.4141 1.0817 1.4204 1.6127 1.4176 1.3727 1.4156 1.4088 1.365 1.0838 1.0834 1.3756 1.0847 1.3908 1.0806 1.0818 1.3236 1.0306 1.5851 1.6024 1.2021 1.2261 1.2193 1.209 1.2407 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 4 4 11 8 8 12 11 11 15 3 3 12 2 2 2 18 18 19 17 17 20 17 17 22 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 8 8 8 11 11 11 12 12 12 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 6 7 7 3 17 17 4 16 16 5 8 8 6 9 9 5 10 10 11 13 13 12 14 14 15 16 16 12 25 25 18 19 24 19 24 24 20 21 21 22 23 23 122.9776 118.8367 118.149 115.4466 124.855 119.6155 122.7992 120.274 116.9253 118.5318 118.8213 122.6451 119.2875 119.2017 121.5097 120.8306 119.009 120.1487 121.0498 118.8004 120.1485 118.377 121.9832 119.6171 123.0553 120.5714 116.3667 124.1672 116.661 118.6816 116.9056 107.3219 112.3778 108.3861 104.488 106.9152 119.6534 117.6897 122.35 122.2804 115.65 121.8828 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 7 7 2 2 7 7 1 1 17 17 1 1 1 3 3 3 2 2 16 16 2 2 4 4 3 3 8 8 3 3 5 5 4 4 9 9 4 4 13 13 8 8 14 14 11 11 15 15 2 2 19 19 24 24 2 2 18 18 24 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 11 11 11 11 12 12 12 12 17 17 17 17 17 17 17 17 17 17 17 2 2 2 2 6 6 6 6 3 3 3 3 17 17 17 17 17 17 4 4 4 4 16 16 16 16 5 5 5 5 8 8 8 8 6 6 6 6 11 11 11 11 12 12 12 12 16 16 16 16 18 18 18 18 18 18 19 19 19 19 19 3 17 3 17 5 10 5 10 4 16 4 16 18 19 24 18 19 24 5 8 5 8 12 25 12 25 6 9 6 9 11 13 11 13 1 10 1 10 12 14 12 14 15 16 15 16 3 25 3 25 20 21 20 21 20 21 22 23 22 23 22 -2.1976 174.4652 -179.9529 -3.29 -0.8242 -179.5836 176.9457 -1.8137 4.0878 -175.4456 -172.7624 7.7042 -12.8793 109.0435 -133.6978 163.6543 -74.4229 42.8358 -2.9627 177.5094 176.5853 -2.9425 -178.2103 9.9504 2.2296 -169.6097 -0.2528 -179.8776 179.2559 -0.3688 1.1546 -179.2691 -178.3528 1.2235 2.0882 -179.1665 -178.296 0.4493 1.4925 179.7529 -178.0781 0.1823 176.6928 -2.337 -1.6099 179.3603 0.4395 172.1254 -178.653 -6.9671 -25.8159 160.3945 -147.1826 39.0278 99.0788 -74.7108 -91.4035 83.7137 35.6949 -149.1879 147.8206 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 6 No pseudopotential on this center. 12 6 No pseudopotential on this center. 13 1 No pseudopotential on this center. 14 1 No pseudopotential on this center. 15 1 No pseudopotential on this center. 16 7 No pseudopotential on this center. 17 5 No pseudopotential on this center. 18 7 No pseudopotential on this center. 19 7 No pseudopotential on this center. 20 8 No pseudopotential on this center. 21 8 No pseudopotential on this center. 22 8 No pseudopotential on this center. 23 8 No pseudopotential on this center. 24 1 No pseudopotential on this center. 25 1 No pseudopotential on this center. 25 25 25 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 0 224.925 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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 20 O 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 21 O 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 O 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 O 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 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 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 H 1S|2S|3S|4S|5PX|5PY|5PZ|10 H 1S|2S|3S|4S|5PX|5PY|5PZ|11 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|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 H 1S|2S|3S|4S|5PX|5PY|5PZ|14 H 1S|2S|3S|4S|5PX|5PY|5PZ|15 H 1S|2S|3S|4S|5PX|5PY|5PZ|16 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|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 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|20 O 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|21 O 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 O 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 O 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 1.10450 0.88460 0.23725 0.23521 0.15957 0.76500 0.53775 0.52677 0.40887 0.46337 0.22894 0.21006 0.31162 -0.15782 0.01134 -0.08633 -0.02624 0.00488 0.00669 0.00886 0.01686 0.02248 1.10446 0.88472 0.22846 0.23331 0.16949 0.75345 0.53364 0.52567 0.43203 0.46457 0.23837 0.24256 0.33831 0.24297 0.21310 -0.25181 -0.07447 0.00501 0.00784 0.00886 0.01535 0.01844 1.10450 0.88472 0.24915 0.20462 0.17361 0.76665 0.56161 0.48351 0.45121 0.38623 0.11712 0.04571 0.31667 0.78158 0.35153 0.20803 0.19462 0.00671 0.01278 0.01547 0.03403 0.02443 1.10435 0.88481 0.23094 0.23467 0.17597 0.75793 0.52859 0.53541 0.45792 0.39896 0.16816 0.26275 0.35707 -0.49159 0.07988 -0.11403 -0.14846 0.00583 0.00870 0.01161 0.02111 0.02460 1.10440 0.88465 0.24200 0.22561 0.17196 0.75709 0.53415 0.51805 0.43706 0.45306 0.23503 0.16675 0.34015 0.25790 0.09851 -0.10173 0.03739 0.00469 0.00729 0.00815 0.01969 0.01816 1.10443 0.88465 0.23998 0.23023 0.16766 0.75905 0.53462 0.52298 0.42891 0.45052 0.14533 0.25896 0.34597 0.18490 -0.04663 0.09908 0.01381 0.00397 0.01079 0.00501 0.02177 0.01677 0.27120 0.47404 0.01783 -0.02884 0.01418 0.00682 0.00496 1.10454 0.88455 0.23723 0.23975 0.15249 0.77061 0.53891 0.53487 0.39434 0.44756 0.20184 0.16682 0.30158 -1.19972 -0.01880 -0.05668 0.03590 0.00492 0.00635 0.01041 0.01737 0.02153 0.27072 0.49006 0.02070 -0.01947 0.01208 0.00711 0.00577 0.27132 0.49018 0.00649 -0.05038 0.00414 0.01434 0.00599 1.10432 0.88469 0.23314 0.23610 0.17764 0.74960 0.52671 0.52888 0.45449 0.48564 0.25031 0.19264 0.36033 0.55951 0.11332 0.11073 0.00629 0.00434 0.00606 0.00708 0.01567 0.02146 1.10452 0.88457 0.23211 0.23865 0.16019 0.76961 0.51371 0.53510 0.41207 0.44590 0.08030 0.19811 0.29182 -0.32288 -0.01480 0.04886 0.02388 0.00546 0.01938 0.00612 0.02673 0.02365 0.26995 0.48615 0.00145 -0.06438 0.01297 0.00678 0.00463 0.26947 0.48343 -0.00791 -0.04247 0.01226 0.00708 0.00582 0.26931 0.48091 -0.01770 -0.06694 0.00326 0.01565 0.00507 1.09528 0.89583 0.27339 0.26316 0.26712 0.85708 0.61822 0.60226 0.61231 0.65625 0.32971 0.32154 0.51728 -0.21812 -0.15519 -0.07085 -0.06477 0.00286 0.00366 0.00589 0.00988 0.01079 1.13203 0.85471 0.16032 0.15769 0.16879 0.62631 0.37642 0.36309 0.39857 0.08533 0.05348 0.13151 0.12168 0.06259 -0.01296 -0.01477 0.05040 0.02156 0.01644 0.03786 0.02004 0.03725 1.09581 0.89569 0.27331 0.25244 0.21815 0.92001 0.62335 0.58496 0.52082 0.57287 0.25842 0.19460 0.36697 0.23974 0.21969 0.14716 0.03138 0.00888 0.01691 0.02274 0.03880 0.04083 1.09583 0.89566 0.22390 0.25381 0.26395 0.92440 0.52881 0.58903 0.60211 0.56524 0.27919 0.25287 0.26487 0.17965 0.05341 0.20395 0.08898 0.02630 0.01780 0.03094 0.02680 0.02393 1.08466 0.90857 0.39614 0.26324 0.29135 1.02660 0.80649 0.57929 0.61933 0.90952 0.61070 0.25705 0.48594 -0.19384 -0.00609 -0.02555 -0.00219 0.00264 0.00041 0.00595 0.00660 0.00341 1.08466 0.90856 0.29254 0.35779 0.29959 1.02840 0.62920 0.74212 0.63446 0.91329 0.30792 0.51271 0.49968 -0.25189 -0.00934 -0.02273 -0.00207 0.00247 0.00444 0.00119 0.00488 0.00662 1.08466 0.90853 0.28446 0.37263 0.29242 1.03042 0.61096 0.76700 0.62723 0.91583 0.39529 0.55971 0.34149 -0.21924 0.00133 -0.01639 0.00155 0.00543 0.00701 0.00370 0.00249 0.00184 1.08465 0.90859 0.30055 0.27717 0.37384 1.02153 0.63862 0.60247 0.76805 0.91738 0.47919 0.32307 0.60219 -0.22852 -0.02847 -0.00543 -0.00553 0.00247 0.00079 0.00298 0.00515 0.00645 0.26498 0.50851 0.15637 -0.06263 0.00166 0.00342 0.00665 0.24830 0.37759 0.00323 0.01375 0.02596 0.01166 0.01000 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 C C C C C C H C H H C C H H H N B N N O O O O H H 0.125758 -0.334305 -1.374508 0.504822 -0.420032 -0.382739 0.239807 1.203634 0.213037 0.257923 -1.028937 0.316919 0.282456 0.272323 0.310451 0.166416 0.151640 -0.543509 -0.391439 -0.030212 0.055484 0.021656 -0.047178 0.121042 0.309491 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 56 57 58 59 60 61 62 63 64 65 O O O O O V V V V V -0.374283 -0.374046 -0.364979 -0.359304 -0.343401 -0.057428 -0.001365 0.004447 0.017183 0.027557 2.003997 1.746625 2.437823 2.382013 1.462723 1.452564 1.389435 2.456172 2.333404 0.167026 8.347162088191D+02 -16.2888 -0.8341 -1.2844 16.3607 -98.6155 -88.2379 -104.4757 4.0318 2.1936 12.9053 -1.5058 8.8718 -7.3660 4.0318 2.1936 12.9053 -194.9212 -15.0834 -9.5152 -50.4347 -31.4968 0.1554 -0.8310 -6.1296 -1.9819 5.2890 -3080.4511 -1255.1997 -386.7252 -47.9424 42.2135 -5.4122 97.8747 -46.4155 12.6492 -698.4167 -641.8673 -311.0218 74.2664 8.9238 -3.3145 0 -837.6080327 4.508E-9 3.605E-6 -1.1195402,6.5959945,-5.4764543,2.9975719,1.6308546,9.5948101 C01 [X(C9H8B1N3O4)] -6.4085257 -0.3281642 -0.505304 -0.000003042 -0.000002396 0.000001830 0.000001161 0.000005276 0.000001147 0.000000399 -0.000002350 -0.000000829 -0.000001704 -0.000001629 -0.000002314 -0.000001525 -0.000001024 0.000000947 -0.000002377 -0.000000882 0.000003006 -0.000001108 0.000000423 0.000005121 0.000001761 -0.000000178 -0.000002491 -0.000002134 -0.000002220 -0.000000554 -0.000003193 -0.000001627 0.000004445 0.000001791 -0.000003039 -0.000005390 0.000000891 0.000000646 -0.000004971 -0.000000562 -0.000002641 -0.000004101 0.000001853 -0.000001275 -0.000007281 0.000003224 -0.000000355 -0.000005382 -0.000005290 0.000003948 -0.000002005 0.000004292 -0.000005554 0.000009311 -0.000002123 0.000005435 0.000001831 -0.000003985 0.000006824 -0.000009538 -0.000001825 0.000001370 0.000006623 0.000002806 0.000003995 0.000005996 -0.000000187 -0.000000678 0.000003998 0.000000375 -0.000003168 0.000001583 0.000001427 0.000003438 0.000001240 0.000009076 -0.000002338 -0.000002223 224.925 AuxInfo=1/0/N:6,11,5,8,1,12,4,2,3,17,16,18,19,20,21,22,23/E:(12,13)(14,15,16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.4,14.1,15.1,16.1,17.1/rA:25nC3C3C3C3C3C3HC3HHC3C3HHHNB4NNO1O1O1O1HH/rB:s1;s2;s3;s4;s1s5;s1;s4;s5;s6;s8;s11;s8;s11;s12;s3s12;s2;s17;s17;s18;s18;s19;s19;s17;s16;/rC:.0706,1.961,.3539;.1158,.6348,-.0213;-1.1444,-.0104,-.136;-2.375,.6728,.0329;-2.3447,2.042,.3909;-1.1402,2.6597,.5671;.9992,2.506,.4571;-3.5773,-.038,-.1517;-3.2792,2.5744,.5247;-1.1008,3.7036,.8543;-3.5687,-1.377,-.4668;-2.3419,-2.0242,-.5688;-4.5186,.4879,-.0342;-4.4816,-1.9378,-.6079;-2.2483,-3.0847,-.761;-1.2117,-1.3533,-.412;1.4609,-.1707,-.3991;2.7701,.6907,-.6367;1.7464,-1.2067,.7896;2.6708,1.8578,-.9992;3.8451,.1206,-.5597;2.4406,-.9253,1.7385;1.134,-2.2836,.722;1.3397,-.8175,-1.4052;-.3261,-1.8788,-.3709; Gaussian 16 GINC-IRENE5125 PENASFRA no2_quinoline_h2 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 0 224.925 AuxInfo=1/0/N:6,11,5,8,1,12,4,2,3,17,16,18,19,20,21,22,23/E:(12,13)(14,15,16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.4,14.1,15.1,16.1,17.1/rA:25nC3C3C3C3C3C3HC3HHC3C3HHHNB4NNO1O1O1O1HH/rB:s1;s2;s3;s4;s1s5;s1;s4;s5;s6;s8;s11;s8;s11;s12;s3s12;s2;s17;s17;s18;s18;s19;s19;s17;s16;/rC:.0706,1.961,.3539;.1158,.6348,-.0213;-1.1444,-.0104,-.136;-2.375,.6728,.0329;-2.3447,2.042,.3909;-1.1402,2.6597,.5671;.9992,2.506,.4571;-3.5773,-.038,-.1517;-3.2792,2.5744,.5247;-1.1008,3.7036,.8543;-3.5687,-1.377,-.4668;-2.3419,-2.0242,-.5688;-4.5186,.4879,-.0342;-4.4816,-1.9378,-.6079;-2.2483,-3.0847,-.761;-1.2117,-1.3533,-.412;1.4609,-.1707,-.3991;2.7701,.6907,-.6367;1.7464,-1.2067,.7896;2.6708,1.8578,-.9992;3.8451,.1206,-.5597;2.4406,-.9253,1.7385;1.134,-2.2836,.722;1.3397,-.8175,-1.4052;-.3261,-1.8788,-.3709; no2_quinoline_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 1 1 1 2 2 3 3 4 4 5 5 6 8 8 11 11 12 12 16 17 17 17 18 18 19 19 2 6 7 3 17 4 16 5 8 6 9 10 11 13 12 14 15 16 25 18 19 24 20 21 22 23 1.379 1.4141 1.0817 1.4204 1.6127 1.4176 1.3727 1.4156 1.4088 1.365 1.0838 1.0834 1.3756 1.0847 1.3908 1.0806 1.0818 1.3236 1.0306 1.5851 1.6024 1.2021 1.2261 1.2193 1.209 1.2407 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 4 4 11 8 8 12 11 11 15 3 3 12 2 2 2 18 18 19 17 17 20 17 17 22 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 8 8 8 11 11 11 12 12 12 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 6 7 7 3 17 17 4 16 16 5 8 8 6 9 9 5 10 10 11 13 13 12 14 14 15 16 16 12 25 25 18 19 24 19 24 24 20 21 21 22 23 23 122.9776 118.8367 118.149 115.4466 124.855 119.6155 122.7992 120.274 116.9253 118.5318 118.8213 122.6451 119.2875 119.2017 121.5097 120.8306 119.009 120.1487 121.0498 118.8004 120.1485 118.377 121.9832 119.6171 123.0553 120.5714 116.3667 124.1672 116.661 118.6816 116.9056 107.3219 112.3778 108.3861 104.488 106.9152 119.6534 117.6897 122.35 122.2804 115.65 121.8828 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 6 6 7 7 2 2 7 7 1 1 17 17 1 1 1 3 3 3 2 2 16 16 2 2 4 4 3 3 8 8 3 3 5 5 4 4 9 9 4 4 13 13 8 8 14 14 11 11 15 15 2 2 19 19 24 24 2 2 18 18 24 24 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 11 11 11 11 12 12 12 12 17 17 17 17 17 17 17 17 17 17 17 17 2 2 2 2 6 6 6 6 3 3 3 3 17 17 17 17 17 17 4 4 4 4 16 16 16 16 5 5 5 5 8 8 8 8 6 6 6 6 11 11 11 11 12 12 12 12 16 16 16 16 18 18 18 18 18 18 19 19 19 19 19 19 3 17 3 17 5 10 5 10 4 16 4 16 18 19 24 18 19 24 5 8 5 8 12 25 12 25 6 9 6 9 11 13 11 13 1 10 1 10 12 14 12 14 15 16 15 16 3 25 3 25 20 21 20 21 20 21 22 23 22 23 22 23 -2.1976 174.4652 -179.9529 -3.29 -0.8242 -179.5836 176.9457 -1.8137 4.0878 -175.4456 -172.7624 7.7042 -12.8793 109.0435 -133.6978 163.6543 -74.4229 42.8358 -2.9627 177.5094 176.5853 -2.9425 -178.2103 9.9504 2.2296 -169.6097 -0.2528 -179.8776 179.2559 -0.3688 1.1546 -179.2691 -178.3528 1.2235 2.0882 -179.1665 -178.296 0.4493 1.4925 179.7529 -178.0781 0.1823 176.6928 -2.337 -1.6099 179.3603 0.4395 172.1254 -178.653 -6.9671 -25.8159 160.3945 -147.1826 39.0278 99.0788 -74.7108 -91.4035 83.7137 35.6949 -149.1879 147.8206 -37.0622 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00102 0.00551 0.00946 0.01244 0.01418 0.01555 0.01764 0.01833 0.02046 0.02061 0.02187 0.02325 0.02497 0.02557 0.02707 0.02824 0.02998 0.03088 0.03803 0.04892 0.05358 0.05937 0.06538 0.11123 0.11415 0.12090 0.12435 0.12699 0.12913 0.13649 0.13844 0.14784 0.15949 0.17265 0.18239 0.18752 0.19660 0.20150 0.20463 0.20849 0.21664 0.22472 0.23221 0.25731 0.27940 0.29476 0.32406 0.36134 0.36311 0.36445 0.36657 0.37017 0.37109 0.37632 0.38863 0.39091 0.41319 0.41526 0.43738 0.46329 0.49716 0.51280 0.52387 0.54609 0.56388 0.57480 0.67550 0.82862 0.84050 Angle between quadratic step and forces= 79.02 degrees. 1 2 0.00015767 0.00000004 0.00000004 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 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 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 2.60586 2.67221 2.04411 2.68415 3.04758 2.67893 2.59400 2.67509 2.66233 2.57955 2.04803 2.04733 2.59956 2.04979 2.62824 2.04209 2.04439 2.50127 1.94751 2.99533 3.02810 2.27173 2.31701 2.30408 2.28462 2.34456 2.14636 2.07409 2.06209 2.01492 2.17913 2.08768 2.14325 2.09918 2.04073 2.06877 2.07382 2.14056 2.08196 2.08046 2.12074 2.10889 2.07710 2.09699 2.11272 2.07346 2.09699 2.06607 2.12901 2.08771 2.14772 2.10437 2.03098 2.16713 2.03612 2.07138 2.04039 1.87312 1.96136 1.89169 1.82366 1.86602 2.08835 2.05407 2.13541 2.13420 2.01847 2.12726 -0.03836 3.04499 -3.14077 -0.05742 -0.01438 -3.13432 3.08828 -0.03166 0.07135 -3.06210 -3.01527 0.13446 -0.22479 1.90317 -2.33347 2.85631 -1.29892 0.74763 -0.05171 3.09812 3.08200 -0.05136 -3.11036 0.17367 0.03891 -2.96025 -0.00441 -3.13946 3.12861 -0.00644 0.02015 -3.12884 -3.11284 0.02135 0.03645 -3.12704 -3.11185 0.00784 0.02605 3.13728 -3.10805 0.00318 3.08387 -0.04079 -0.02810 3.13043 0.00767 3.00416 -3.11808 -0.12160 -0.45057 2.79941 -2.56882 0.68116 1.72925 -1.30395 -1.59529 1.46108 0.62299 -2.60382 2.57996 -0.64686 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 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 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00001 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 -0.00006 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 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 -0.00001 0.00001 -0.00009 -0.00001 0.00000 0.00011 -0.00000 0.00001 -0.00009 0.00009 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00002 0.00001 -0.00002 -0.00001 -0.00001 -0.00000 0.00003 0.00003 0.00000 0.00000 -0.00013 -0.00006 -0.00005 -0.00010 -0.00002 -0.00002 -0.00002 -0.00001 -0.00002 -0.00001 0.00001 -0.00002 0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00002 0.00002 0.00002 0.00002 0.00003 0.00002 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00002 0.00001 0.00003 -0.00048 -0.00045 -0.00049 -0.00046 -0.00055 -0.00052 0.00009 0.00006 0.00003 0.00001 0.00008 0.00006 -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 0.00002 -0.00002 -0.00006 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 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 -0.00001 0.00001 -0.00009 -0.00001 0.00000 0.00011 -0.00000 0.00001 -0.00009 0.00009 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00002 0.00001 -0.00002 -0.00001 -0.00001 -0.00000 0.00003 0.00003 0.00000 0.00000 -0.00013 -0.00006 -0.00005 -0.00010 -0.00002 -0.00002 -0.00002 -0.00001 -0.00002 -0.00001 0.00001 -0.00002 0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00002 0.00002 0.00002 0.00002 0.00003 0.00002 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00002 0.00001 0.00003 -0.00048 -0.00045 -0.00049 -0.00046 -0.00055 -0.00052 0.00009 0.00006 0.00003 0.00001 0.00008 0.00006 2.60585 2.67221 2.04411 2.68415 3.04759 2.67893 2.59400 2.67509 2.66232 2.57955 2.04803 2.04733 2.59956 2.04979 2.62824 2.04209 2.04439 2.50127 1.94753 2.99532 3.02804 2.27173 2.31701 2.30408 2.28463 2.34457 2.14637 2.07410 2.06208 2.01493 2.17913 2.08769 2.14325 2.09917 2.04074 2.06877 2.07382 2.14057 2.08196 2.08046 2.12074 2.10889 2.07710 2.09699 2.11272 2.07346 2.09698 2.06607 2.12900 2.08772 2.14772 2.10437 2.03098 2.16712 2.03611 2.07139 2.04029 1.87311 1.96137 1.89180 1.82366 1.86603 2.08825 2.05416 2.13542 2.13420 2.01847 2.12725 -0.03837 3.04501 -3.14079 -0.05741 -0.01440 -3.13434 3.08828 -0.03166 0.07138 -3.06207 -3.01527 0.13447 -0.22491 1.90311 -2.33352 2.85621 -1.29895 0.74761 -0.05173 3.09811 3.08197 -0.05137 -3.11035 0.17365 0.03892 -2.96027 -0.00442 -3.13946 3.12859 -0.00646 0.02016 -3.12883 -3.11282 0.02138 0.03647 -3.12702 -3.11183 0.00786 0.02605 3.13729 -3.10805 0.00319 3.08386 -0.04080 -0.02811 3.13042 0.00767 3.00418 -3.11808 -0.12157 -0.45106 2.79896 -2.56931 0.68070 1.72870 -1.30447 -1.59521 1.46114 0.62303 -2.60381 2.58004 -0.64680 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000002 0.001176 0.000158 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.046578e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 1 2 2 3 3 4 4 5 5 6 8 8 11 11 12 12 16 17 17 17 18 18 19 19 2 6 7 3 17 4 16 5 8 6 9 10 11 13 12 14 15 16 25 18 19 24 20 21 22 23 1.379 1.4141 1.0817 1.4204 1.6127 1.4176 1.3727 1.4156 1.4088 1.365 1.0838 1.0834 1.3756 1.0847 1.3908 1.0806 1.0818 1.3236 1.0306 1.5851 1.6024 1.2021 1.2261 1.2193 1.209 1.2407 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 4 4 11 8 8 12 11 11 15 3 3 12 2 2 2 18 18 19 17 17 20 17 17 22 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 8 8 8 11 11 11 12 12 12 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 6 7 7 3 17 17 4 16 16 5 8 8 6 9 9 5 10 10 11 13 13 12 14 14 15 16 16 12 25 25 18 19 24 19 24 24 20 21 21 22 23 23 122.9776 118.8367 118.149 115.4466 124.855 119.6155 122.7992 120.274 116.9253 118.5318 118.8213 122.6451 119.2875 119.2017 121.5097 120.8306 119.009 120.1487 121.0498 118.8004 120.1485 118.377 121.9832 119.6171 123.0553 120.5714 116.3667 124.1672 116.661 118.6816 116.9056 107.3219 112.3778 108.3861 104.488 106.9152 119.6534 117.6897 122.35 122.2804 115.65 121.8828 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 7 7 2 2 7 7 1 1 17 17 1 1 1 3 3 3 2 2 16 16 2 2 4 4 3 3 8 8 3 3 5 5 4 4 9 9 4 4 13 13 8 8 14 14 11 11 15 15 2 2 19 19 24 24 2 2 18 18 24 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 11 11 11 11 12 12 12 12 17 17 17 17 17 17 17 17 17 17 17 2 2 2 2 6 6 6 6 3 3 3 3 17 17 17 17 17 17 4 4 4 4 16 16 16 16 5 5 5 5 8 8 8 8 6 6 6 6 11 11 11 11 12 12 12 12 16 16 16 16 18 18 18 18 18 18 19 19 19 19 19 3 17 3 17 5 10 5 10 4 16 4 16 18 19 24 18 19 24 5 8 5 8 12 25 12 25 6 9 6 9 11 13 11 13 1 10 1 10 12 14 12 14 15 16 15 16 3 25 3 25 20 21 20 21 20 21 22 23 22 23 22 -2.1976 174.4652 -179.9529 -3.29 -0.8242 -179.5836 176.9457 -1.8137 4.0878 -175.4456 -172.7624 7.7042 -12.8793 109.0435 -133.6978 163.6543 -74.4229 42.8358 -2.9627 177.5094 176.5853 -2.9425 -178.2103 9.9504 2.2296 -169.6097 -0.2528 -179.8776 179.2559 -0.3688 1.1546 -179.2691 -178.3528 1.2235 2.0882 -179.1665 -178.296 0.4493 1.4925 179.7529 -178.0781 0.1823 176.6928 -2.337 -1.6099 179.3603 0.4395 172.1254 -178.653 -6.9671 -25.8159 160.3945 -147.1826 39.0278 99.0788 -74.7108 -91.4035 83.7137 35.6949 -149.1879 147.8206 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1.378961 0.000000 2.366897 1.420391 0.000000 2.782687 2.491725 1.417631 0.000000 2.416912 2.864332 2.435297 1.415598 0.000000 1.414072 2.454362 2.761044 2.399548 1.365040 0.000000 1.081696 2.123784 3.358364 3.863415 3.376604 2.147763 0.000000 4.190302 3.756190 2.433136 1.408843 2.477983 3.705905 5.271353 0.000000 3.409728 3.947933 3.416839 2.162286 1.083769 2.141091 4.279484 2.714990 0.000000 2.158530 3.415298 3.843927 3.388784 2.126647 1.083403 2.449966 4.598313 2.475643 0.000000 5.006013 4.221579 2.802605 2.424131 3.731484 4.823032 6.066072 1.375628 4.084220 5.800718 0.000000 4.749009 3.662040 2.382650 2.763526 4.177988 4.967215 5.721714 2.375984 4.818889 6.031012 1.390806 0.000000 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3.927705 2.576044 2.053270 3.297229 4.475281 4.705378 4.654958 3.742547 5.417909 5.767542 3.282538 2.030622 4.826185 4.162653 2.302433 1.030580 2.472215 4.032305 2.468518 4.831008 4.629542 3.607407 1.868222 2.229637 0.000000 0.8077798 0.3681701 0.2849624 1 -837.608032685 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111111111 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 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 2.82D-14 1.28D-09 XBig12= 1.16D+02 3.51D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 2.82D-14 1.28D-09 XBig12= 2.36D+01 1.01D+00. 75 vectors produced by pass 2 Test12= 2.82D-14 1.28D-09 XBig12= 5.25D-01 7.47D-02. 75 vectors produced by pass 3 Test12= 2.82D-14 1.28D-09 XBig12= 5.59D-03 9.86D-03. 75 vectors produced by pass 4 Test12= 2.82D-14 1.28D-09 XBig12= 6.23D-05 9.58D-04. 75 vectors produced by pass 5 Test12= 2.82D-14 1.28D-09 XBig12= 5.75D-07 8.47D-05. 75 vectors produced by pass 6 Test12= 2.82D-14 1.28D-09 XBig12= 4.60D-09 5.53D-06. 50 vectors produced by pass 7 Test12= 2.82D-14 1.28D-09 XBig12= 3.22D-11 4.29D-07. 3 vectors produced by pass 8 Test12= 2.82D-14 1.28D-09 XBig12= 2.32D-13 4.22D-08. 3 vectors produced by pass 9 Test12= 2.82D-14 1.28D-09 XBig12= 1.65D-15 3.70D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 581 with 78 vectors. Isotropic polarizability for W= 0.000000 179.11 Bohr**3. 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0.01134 -0.08633 -0.02624 0.00488 0.00669 0.00886 0.01686 0.02248 1.10446 0.88472 0.22846 0.23331 0.16949 0.75345 0.53364 0.52567 0.43203 0.46457 0.23837 0.24256 0.33831 0.24297 0.21310 -0.25181 -0.07447 0.00501 0.00784 0.00886 0.01535 0.01844 1.10450 0.88472 0.24915 0.20462 0.17361 0.76665 0.56161 0.48351 0.45121 0.38623 0.11712 0.04571 0.31667 0.78158 0.35153 0.20803 0.19462 0.00671 0.01278 0.01547 0.03403 0.02443 1.10435 0.88481 0.23094 0.23467 0.17597 0.75793 0.52859 0.53541 0.45792 0.39896 0.16816 0.26275 0.35707 -0.49159 0.07988 -0.11403 -0.14846 0.00583 0.00870 0.01161 0.02111 0.02460 1.10440 0.88465 0.24200 0.22561 0.17196 0.75709 0.53415 0.51805 0.43706 0.45306 0.23503 0.16675 0.34015 0.25790 0.09851 -0.10173 0.03739 0.00469 0.00729 0.00815 0.01969 0.01816 1.10443 0.88465 0.23998 0.23023 0.16766 0.75905 0.53462 0.52298 0.42891 0.45052 0.14533 0.25896 0.34597 0.18490 -0.04663 0.09908 0.01381 0.00397 0.01079 0.00501 0.02177 0.01677 0.27120 0.47404 0.01783 -0.02884 0.01418 0.00682 0.00496 1.10454 0.88455 0.23723 0.23975 0.15249 0.77061 0.53891 0.53487 0.39434 0.44756 0.20184 0.16682 0.30158 -1.19972 -0.01880 -0.05668 0.03590 0.00492 0.00635 0.01041 0.01737 0.02153 0.27072 0.49006 0.02070 -0.01947 0.01208 0.00711 0.00577 0.27132 0.49018 0.00649 -0.05038 0.00414 0.01434 0.00599 1.10432 0.88469 0.23314 0.23610 0.17764 0.74960 0.52671 0.52888 0.45449 0.48564 0.25031 0.19264 0.36033 0.55951 0.11332 0.11073 0.00629 0.00434 0.00606 0.00708 0.01567 0.02146 1.10452 0.88457 0.23211 0.23865 0.16019 0.76961 0.51371 0.53510 0.41207 0.44590 0.08030 0.19811 0.29182 -0.32288 -0.01480 0.04886 0.02388 0.00546 0.01938 0.00612 0.02673 0.02365 0.26995 0.48615 0.00145 -0.06438 0.01297 0.00678 0.00463 0.26947 0.48343 -0.00791 -0.04247 0.01226 0.00708 0.00582 0.26931 0.48091 -0.01770 -0.06694 0.00326 0.01565 0.00507 1.09528 0.89583 0.27339 0.26316 0.26712 0.85708 0.61822 0.60226 0.61231 0.65625 0.32971 0.32154 0.51728 -0.21812 -0.15519 -0.07085 -0.06477 0.00286 0.00366 0.00589 0.00988 0.01079 1.13203 0.85471 0.16032 0.15769 0.16879 0.62631 0.37642 0.36309 0.39857 0.08533 0.05348 0.13151 0.12168 0.06259 -0.01296 -0.01477 0.05040 0.02156 0.01644 0.03786 0.02004 0.03725 1.09581 0.89569 0.27331 0.25244 0.21815 0.92001 0.62335 0.58496 0.52082 0.57287 0.25842 0.19460 0.36697 0.23974 0.21969 0.14716 0.03138 0.00888 0.01691 0.02274 0.03880 0.04083 1.09583 0.89566 0.22390 0.25381 0.26395 0.92440 0.52881 0.58903 0.60211 0.56524 0.27919 0.25287 0.26487 0.17965 0.05341 0.20395 0.08898 0.02630 0.01780 0.03094 0.02680 0.02393 1.08466 0.90857 0.39614 0.26324 0.29135 1.02660 0.80649 0.57929 0.61933 0.90952 0.61070 0.25705 0.48594 -0.19384 -0.00609 -0.02555 -0.00219 0.00264 0.00041 0.00595 0.00660 0.00341 1.08466 0.90856 0.29254 0.35779 0.29959 1.02840 0.62920 0.74212 0.63446 0.91329 0.30792 0.51271 0.49968 -0.25189 -0.00934 -0.02273 -0.00207 0.00247 0.00444 0.00119 0.00488 0.00662 1.08466 0.90853 0.28446 0.37263 0.29242 1.03042 0.61096 0.76700 0.62723 0.91583 0.39529 0.55971 0.34149 -0.21924 0.00133 -0.01639 0.00155 0.00543 0.00701 0.00370 0.00249 0.00184 1.08465 0.90859 0.30055 0.27717 0.37384 1.02153 0.63862 0.60247 0.76805 0.91738 0.47919 0.32307 0.60219 -0.22852 -0.02847 -0.00543 -0.00553 0.00247 0.00079 0.00298 0.00515 0.00645 0.26498 0.50851 0.15637 -0.06263 0.00166 0.00342 0.00665 0.24830 0.37759 0.00323 0.01375 0.02596 0.01166 0.01000 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 C C C C C C H C H H C C H H H N B N N O O O O H H 0.125758 -0.334305 -1.374508 0.504822 -0.420032 -0.382739 0.239807 1.203634 0.213037 0.257923 -1.028937 0.316918 0.282456 0.272323 0.310451 0.166416 0.151640 -0.543509 -0.391440 -0.030212 0.055484 0.021656 -0.047178 0.121042 0.309491 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 8 11 12 16 17 18 19 20 21 22 23 C C C C C C C C C N B N N O O O O 0.365565 -0.334305 -1.374508 0.504822 -0.206995 -0.124816 1.486090 -0.756614 0.627370 0.475907 0.272682 -0.543509 -0.391440 -0.030212 0.055484 0.021656 -0.047178 -0.00000 218.375 16.137 212.495 12.245 18.972 106.455 205.818 13.053 222.781 14.806 21.987 116.133 -8.7599 -0.0006 -0.0003 0.0003 5.2043 11.9650 32.9465 48.1430 72.7385 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 32.5932 48.1255 72.7114 113.5692 142.3431 169.9357 171.5654 193.5886 233.3606 259.3046 309.2974 376.7156 400.9052 428.0555 470.3501 471.0438 530.3411 539.3321 553.2816 600.1521 628.1324 657.4505 731.9292 759.3983 775.2158 779.0863 816.0907 825.7078 834.4077 871.9466 894.9511 908.6770 943.4104 970.0531 1005.8825 1024.3452 1027.5715 1030.7046 1083.6181 1103.4394 1108.6604 1166.0174 1174.1083 1203.6834 1251.7782 1261.0696 1294.3020 1348.5077 1400.0929 1424.2433 1449.2010 1459.2131 1494.2921 1508.9713 1530.4292 1582.7557 1616.4669 1637.3998 1662.4304 1666.3682 1721.1562 2546.8363 3202.2580 3204.2310 3218.1864 3235.3207 3240.8679 3252.7704 3307.5640 13.0727 8.1339 7.7579 9.4779 6.1664 5.9427 5.5034 6.6803 11.0045 4.8652 11.6670 13.2724 3.9878 4.1433 3.2430 6.3733 5.5975 6.9875 5.1877 6.5330 3.3375 6.2045 4.5286 3.6585 2.1650 2.8874 2.7384 5.3936 1.6217 4.5240 1.5438 5.0952 4.7140 1.4284 1.4554 1.3602 1.9775 1.4842 2.0548 1.7896 2.1562 1.5033 1.3017 1.4106 2.1938 1.6369 1.6965 2.3899 2.1900 8.1712 13.4009 1.7951 12.3576 2.7847 2.5204 13.7819 7.9224 2.9391 6.0064 4.3129 3.4466 1.0879 1.0885 1.0922 1.0965 1.0939 1.0927 1.0996 1.0860 0.0082 0.0111 0.0242 0.0720 0.0736 0.1011 0.0954 0.1475 0.3531 0.1927 0.6576 1.1098 0.3776 0.4473 0.4227 0.8332 0.9276 1.1975 0.9357 1.3864 0.7758 1.5801 1.4294 1.2431 0.7666 1.0326 1.0745 2.1666 0.6652 2.0265 0.7285 2.4788 2.4719 0.7919 0.8676 0.8409 1.2302 0.9290 1.4216 1.2838 1.5615 1.2042 1.0572 1.2041 2.0253 1.5337 1.6745 2.5606 2.5294 9.7657 16.5822 2.2520 16.2575 3.7359 3.4782 20.3417 12.1966 4.6427 9.7804 7.0561 6.0157 4.1576 6.5767 6.6069 6.6909 6.7463 6.7623 6.8549 7.0001 0.2034 0.1013 2.2104 1.9751 4.2523 15.7887 7.5043 17.9845 6.9049 3.2661 0.7487 3.2169 7.5874 4.7611 1.3373 32.3586 14.3539 13.2737 1.2944 6.4770 2.3903 3.2575 27.7817 32.4996 20.3670 31.7253 47.3657 2.9518 119.9545 6.6055 42.2515 0.8722 0.4754 0.8789 13.4636 2.9994 8.4256 1.5931 18.1080 39.0986 11.4479 114.0358 11.8546 46.0335 10.6191 4.1612 25.3659 2.9200 3.2710 81.9127 195.4783 29.0341 36.1006 30.0249 21.0751 435.2341 507.5163 28.0231 15.3742 39.7720 115.1955 93.5011 0.7109 2.0480 9.2978 3.5181 0.5390 0.9418 810.0010 0.06 -0.01 -0.06 0.03 -0.01 -0.07 0.03 0.00 -0.02 0.04 0.00 0.07 0.06 -0.01 0.09 0.08 -0.01 0.01 0.07 -0.01 -0.10 0.03 0.00 0.14 0.07 -0.01 0.15 0.09 -0.01 0.02 0.00 0.01 0.11 -0.00 0.01 -0.00 0.03 0.00 0.22 -0.01 0.01 0.16 -0.02 0.02 -0.05 0.01 0.01 -0.06 0.03 -0.01 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0.02 0.13 -0.00 0.04 -0.03 -0.01 0.05 -0.06 -0.02 0.04 0.06 -0.01 0.03 0.17 0.02 0.06 -0.19 -0.02 0.07 -0.18 -0.04 0.04 0.06 0.05 0.04 -0.12 0.05 0.01 0.10 0.01 0.08 -0.37 0.06 0.05 -0.24 0.06 -0.00 0.16 0.04 0.00 0.21 -0.06 0.01 0.04 -0.06 -0.05 -0.06 0.02 -0.02 -0.02 -0.04 -0.04 -0.04 -0.08 -0.11 -0.16 -0.26 0.16 0.14 0.39 -0.22 -0.21 -0.18 0.06 0.02 0.03 -0.01 0.20 0.10 -0.19 0.04 0.02 -0.15 -0.11 -0.02 -0.08 -0.12 0.03 0.01 -0.12 0.12 0.00 -0.08 0.15 -0.11 0.05 0.13 -0.27 0.16 -0.03 0.10 -0.03 0.15 0.06 -0.10 0.23 -0.14 0.15 -0.14 0.06 0.11 -0.18 -0.03 0.10 0.02 0.18 -0.04 -0.18 0.11 0.22 -0.27 -0.06 0.20 -0.12 -0.09 -0.04 0.05 -0.09 -0.09 -0.01 0.06 0.01 0.04 0.01 -0.02 -0.08 0.11 0.17 0.04 0.15 -0.01 -0.06 0.15 0.01 0.10 -0.02 0.03 0.15 -0.12 -0.08 -0.15 -0.13 -0.08 -0.04 0.00 -0.20 -0.05 -0.05 -0.01 -0.06 -0.06 0.13 -0.05 -0.04 0.17 -0.03 -0.04 0.14 -0.02 0.00 -0.10 -0.04 0.04 -0.42 -0.08 0.04 0.02 -0.02 -0.04 0.21 0.01 0.04 -0.22 -0.12 0.09 -0.19 -0.15 0.03 -0.11 -0.06 0.08 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