Gaussian 16 GINC-IRENE4182 PENASFRA h_naphthalene ES64L-G16RevC.02 28-Feb-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=300 168.9461 0 1 AuxInfo=1/0/N:19,23,12,6,9,5,13,1,4,8,2,3,17,18/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.4,14.4/rA:28nC3C3C3C3C3C3HC3C3HHC3C3HHHB4N4CHHHCHHHHH/rB:s1;s2;s3;s4;s1s5;s1;s3;s4;s5;s6;s9;s8s12;s9;s12;s13;s8;s2s17;s18;s19;s19;s19;s18;s23;s23;s23;s17;s17;/rC:-5.3842,-.7992,.4117;-4.0451,-.7849,.1454;-3.3406,.4195,-.0177;-4.0054,1.6586,.0349;-5.3989,1.6388,.3074;-6.0548,.4484,.5034;-5.9401,-1.721,.5384;-1.9488,.2607,-.2147;-3.2117,2.8138,-.1823;-5.9451,2.5748,.3654;-7.1173,.4517,.7195;-1.8643,2.6772,-.4176;-1.2245,1.4098,-.4245;-3.672,3.7961,-.1595;-1.2657,3.567,-.5862;-.1497,1.3679,-.5764;-1.5445,-1.2791,.0419;-3.1792,-1.9401,-.1062;-3.4343,-3.0665,.8147;-4.4171,-3.5044,.6236;-2.6679,-3.8247,.6523;-3.3826,-2.7159,1.8424;-3.4261,-2.3971,-1.4997;-2.7729,-3.2404,-1.719;-4.4709,-2.6969,-1.6096;-3.2067,-1.581,-2.1863;-.8177,-1.8033,-.7258;-1.2024,-1.4183,1.1626; /ccc/products/gaussian-16-C.02/system/default/g16/g16 Output=h_naphthalene.log nprocshared=128 mem=30GB chk=h_naphthalene.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 h_naphthalene 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 1 1 1 2 2 3 3 4 4 5 5 6 8 8 9 9 12 12 13 17 17 18 18 19 19 19 23 23 23 2 6 7 3 18 4 8 5 9 6 10 11 13 17 12 14 13 15 16 27 28 19 23 20 21 22 24 25 26 1.3654 1.4193 1.0839 1.4049 1.4654 1.4072 1.4146 1.4201 1.4182 1.3733 1.0852 1.0842 1.3745 1.6125 1.3746 1.0851 1.4197 1.0855 1.0863 1.18 1.18 1.4771 1.4872 1.0928 1.0902 1.0871 1.089 1.0926 1.0888 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 3 3 13 4 4 12 9 9 13 8 8 12 8 8 27 2 2 19 18 18 18 20 20 21 18 18 18 24 24 25 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 8 8 8 9 9 9 12 12 12 13 13 13 17 17 17 18 18 18 19 19 19 19 19 19 23 23 23 23 23 23 6 7 7 3 18 18 4 8 8 5 9 9 6 10 10 5 11 11 13 17 17 12 14 14 13 15 15 12 16 16 27 28 28 19 23 23 20 21 22 21 22 22 24 25 26 25 26 26 117.8269 122.3224 119.845 121.5621 127.2125 111.0723 120.9095 114.4107 124.6752 117.2891 116.5573 126.1522 120.5457 119.4778 119.9757 121.8077 118.5951 119.5904 116.4732 109.377 133.6733 119.5961 119.7852 120.6186 122.0846 119.0568 118.8495 120.545 120.6943 118.7468 118.3697 109.6595 112.7657 113.0794 107.7587 108.7339 110.6051 108.4275 109.5857 109.116 109.7105 109.3694 109.0883 109.7105 109.0917 109.9291 109.4313 109.572 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 7 7 2 2 7 7 1 1 18 18 1 1 3 3 2 2 8 8 2 2 4 4 3 3 9 9 3 3 5 5 4 4 10 10 3 3 17 17 3 3 13 13 4 4 14 14 9 9 15 15 2 2 2 23 23 23 2 2 2 19 19 19 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 8 8 8 8 8 8 8 8 9 9 9 9 12 12 12 12 18 18 18 18 18 18 18 18 18 18 18 18 2 2 2 2 6 6 6 6 3 3 3 3 18 18 18 18 4 4 4 4 8 8 8 8 5 5 5 5 9 9 9 9 6 6 6 6 13 13 13 13 17 17 17 17 12 12 12 12 13 13 13 13 19 19 19 19 19 19 23 23 23 23 23 23 3 18 3 18 5 11 5 11 4 8 4 8 19 23 19 23 5 9 5 9 13 17 13 17 6 10 6 10 12 14 12 14 1 11 1 11 12 16 12 16 27 28 27 28 13 15 13 15 8 16 8 16 20 21 22 20 21 22 24 25 26 24 25 26 0.7807 -174.307 179.9129 4.8252 1.2687 -179.6835 -177.8859 1.162 -2.5867 176.6655 173.2222 -7.5257 -42.9823 77.2199 141.5024 -98.2953 2.2662 -178.1288 -176.9058 2.6992 177.8595 -8.9698 -2.9207 170.25 -0.2579 179.4199 -179.8204 -0.1425 -0.4904 179.6171 179.0749 -0.8176 -1.5235 179.4379 178.8003 -0.2383 0.9423 179.5658 -170.1356 8.4879 135.1824 -93.5235 -53.2804 78.0138 -1.3287 179.7817 178.5629 -0.3267 1.1034 -177.5466 179.9952 1.3453 67.9359 -172.4574 -53.1431 -51.7078 67.8989 -172.7868 178.5077 -61.0205 59.016 -58.5861 61.8856 -178.0779 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00106 0.00581 0.00698 0.01229 0.01707 0.01852 0.01903 0.01949 0.02029 0.02065 0.02076 0.02138 0.02163 0.02185 0.02213 0.02264 0.02330 0.04708 0.05900 0.07287 0.07353 0.07402 0.07646 0.07671 0.12387 0.15605 0.15918 0.15987 0.15996 0.16000 0.16000 0.16002 0.16003 0.16048 0.16074 0.16096 0.16459 0.16623 0.18618 0.19803 0.21566 0.22079 0.22240 0.22691 0.23411 0.24171 0.24907 0.25861 0.26621 0.30404 0.34029 0.34475 0.34645 0.34793 0.34937 0.34944 0.35118 0.35250 0.35338 0.35370 0.35393 0.35498 0.35543 0.36132 0.36829 0.38969 0.39613 0.40779 0.41397 0.42456 0.43432 0.44241 0.48441 0.48983 0.49615 0.51034 0.77692 2.50517 -6.30735692e-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 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 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 2.58036 2.68088 2.04884 2.65012 2.77812 2.66191 2.67511 2.68273 2.67800 2.59578 2.05071 2.04865 2.59864 3.02432 2.59857 2.05023 2.68099 2.05126 2.05157 2.28862 2.29002 2.80389 2.80726 2.06476 2.05875 2.05642 2.05850 2.06481 2.05703 2.05475 2.13558 2.09285 2.12586 2.21207 1.94516 2.10861 1.99698 2.17760 2.04639 2.03434 2.20246 2.10538 2.08436 2.09344 2.12536 2.07035 2.08747 2.03100 1.90011 2.35191 2.08585 2.09142 2.10591 2.13383 2.07713 2.07222 2.10373 2.10758 2.07187 2.02063 1.99540 1.95970 1.93368 1.91772 1.91404 1.92701 1.89506 1.89810 1.91747 1.91908 1.90674 1.89640 1.92426 1.89695 1.92079 1.90701 1.91805 0.00048 -3.12480 3.13967 0.01438 0.00412 -3.14007 -3.13512 0.00387 -0.00542 3.13521 3.12214 -0.02042 -1.01408 1.10365 2.14240 -2.02305 0.00562 -3.13687 -3.13491 0.00580 3.13515 -0.02319 -0.00745 3.11740 -0.00111 3.13985 3.14146 -0.00076 -0.00021 3.14137 3.14041 -0.00121 -0.00379 3.14043 3.13844 -0.00053 0.00353 3.14123 -3.11574 0.02196 2.03889 -1.92521 -1.12384 1.19525 -0.00337 3.14089 3.13825 -0.00068 0.00163 -3.13615 3.14057 0.00278 1.11468 -3.06539 -0.99234 -1.00522 1.09789 -3.11224 3.08363 -1.09319 1.01015 -1.07009 1.03627 3.13961 -0.00000 -0.00001 0.00000 0.00004 -0.00002 0.00002 0.00002 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00002 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00004 0.00004 -0.00002 0.00004 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00001 0.00001 -0.00002 0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00005 0.00003 0.00001 -0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 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 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -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 -0.00001 -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 0.00000 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 -0.00002 0.00005 -0.00001 -0.00002 0.00002 -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 -0.00002 0.00000 -0.00002 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00002 0.00002 0.00004 -0.00009 -0.00010 -0.00011 -0.00011 0.00000 0.00001 -0.00002 -0.00001 -0.00002 0.00003 0.00001 0.00005 -0.00001 -0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00002 0.00001 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00006 -0.00006 -0.00011 -0.00009 -0.00005 -0.00003 0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00003 -0.00003 -0.00003 -0.00004 -0.00004 -0.00004 -0.00001 -0.00002 -0.00001 -0.00003 -0.00003 -0.00003 -0.00000 -0.00001 0.00000 0.00003 -0.00003 0.00002 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00001 -0.00010 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00004 -0.00007 0.00002 -0.00006 -0.00001 -0.00001 0.00000 0.00001 0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00002 0.00003 0.00000 0.00002 -0.00002 -0.00001 -0.00001 0.00002 0.00000 0.00002 -0.00002 0.00001 0.00000 -0.00002 0.00003 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00029 0.00028 -0.00000 -0.00003 0.00007 0.00008 -0.00001 -0.00002 -0.00004 0.00001 0.00003 0.00002 0.00004 0.00006 0.00001 -0.00006 -0.00003 -0.00003 0.00005 0.00019 -0.00001 0.00012 0.00008 -0.00000 0.00014 0.00006 -0.00018 0.00002 -0.00030 -0.00010 -0.00004 0.00009 0.00009 0.00021 0.00018 0.00026 -0.00005 0.00003 -0.00031 -0.00008 -0.00009 0.00014 -0.00005 -0.00006 -0.00014 -0.00014 0.00004 0.00003 0.00012 0.00012 -0.00007 0.00000 -0.00007 0.00001 0.00010 -0.00002 -0.00021 -0.00032 0.00003 0.00001 0.00032 0.00031 -0.00003 -0.00005 -0.00003 -0.00005 -0.00004 0.00007 -0.00002 0.00009 0.00002 0.00002 0.00002 -0.00010 -0.00010 -0.00010 -0.00000 -0.00001 0.00000 0.00005 0.00005 0.00006 0.00000 -0.00001 0.00000 0.00003 -0.00004 0.00003 -0.00002 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 0.00001 -0.00011 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00004 -0.00007 0.00002 -0.00007 -0.00001 -0.00001 0.00001 0.00001 0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00002 0.00003 0.00000 0.00002 -0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00002 -0.00002 0.00001 0.00000 -0.00002 0.00003 0.00000 -0.00003 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00000 0.00001 -0.00031 0.00033 -0.00001 -0.00006 0.00009 0.00008 -0.00001 -0.00002 -0.00004 0.00002 0.00003 0.00003 0.00004 0.00007 0.00001 -0.00006 -0.00003 -0.00003 0.00005 0.00017 -0.00001 0.00011 0.00008 -0.00000 0.00014 0.00006 -0.00018 0.00005 -0.00029 -0.00006 -0.00013 -0.00001 -0.00002 0.00010 0.00018 0.00027 -0.00007 0.00002 -0.00033 -0.00005 -0.00009 0.00019 -0.00006 -0.00006 -0.00016 -0.00015 0.00004 0.00003 0.00014 0.00013 -0.00007 0.00001 -0.00007 0.00001 0.00010 -0.00001 -0.00027 -0.00038 -0.00008 -0.00008 0.00027 0.00027 -0.00003 -0.00005 -0.00002 -0.00004 -0.00004 0.00006 -0.00002 0.00009 -0.00001 -0.00001 -0.00001 -0.00014 -0.00014 -0.00014 -0.00002 -0.00003 -0.00001 0.00002 0.00001 0.00003 2.58036 2.68087 2.04884 2.65014 2.77808 2.66194 2.67509 2.68272 2.67800 2.59577 2.05071 2.04866 2.59865 3.02421 2.59856 2.05023 2.68098 2.05127 2.05156 2.28866 2.28995 2.80391 2.80720 2.06475 2.05874 2.05642 2.05851 2.06483 2.05703 2.05476 2.13559 2.09283 2.12584 2.21205 1.94519 2.10861 1.99700 2.17757 2.04638 2.03433 2.20247 2.10539 2.08438 2.09342 2.12537 2.07035 2.08746 2.03102 1.90011 2.35189 2.08587 2.09142 2.10590 2.13382 2.07712 2.07224 2.10372 2.10757 2.07188 2.02032 1.99573 1.95969 1.93363 1.91780 1.91413 1.92700 1.89504 1.89806 1.91748 1.91911 1.90677 1.89644 1.92433 1.89696 1.92073 1.90698 1.91802 0.00053 -3.12463 3.13965 0.01449 0.00420 -3.14008 -3.13498 0.00393 -0.00560 3.13526 3.12185 -0.02048 -1.01422 1.10364 2.14238 -2.02295 0.00580 -3.13659 -3.13498 0.00581 3.13483 -0.02324 -0.00753 3.11759 -0.00117 3.13979 3.14130 -0.00091 -0.00016 3.14140 3.14055 -0.00107 -0.00386 3.14044 3.13836 -0.00052 0.00363 3.14122 -3.11602 0.02158 2.03880 -1.92529 -1.12357 1.19552 -0.00340 3.14084 3.13823 -0.00073 0.00159 -3.13609 3.14055 0.00287 1.11467 -3.06540 -0.99235 -1.00535 1.09776 -3.11238 3.08361 -1.09322 1.01014 -1.07007 1.03629 3.13964 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000048 0.000011 0.000804 0.000169 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.153707e-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 1 1 1 2 2 3 3 4 4 5 5 6 8 8 9 9 12 12 13 17 17 18 18 19 19 19 23 23 23 2 6 7 3 18 4 8 5 9 6 10 11 13 17 12 14 13 15 16 27 28 19 23 20 21 22 24 25 26 1.3655 1.4187 1.0842 1.4024 1.4701 1.4086 1.4156 1.4196 1.4171 1.3736 1.0852 1.0841 1.3751 1.6004 1.3751 1.0849 1.4187 1.0855 1.0856 1.2111 1.2118 1.4838 1.4855 1.0926 1.0894 1.0882 1.0893 1.0927 1.0885 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 3 3 13 4 4 12 9 9 13 8 8 12 8 8 27 2 2 19 18 18 18 20 20 21 18 18 18 24 24 25 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 8 8 8 9 9 9 12 12 12 13 13 13 17 17 17 18 18 18 19 19 19 19 19 19 23 23 23 23 23 23 6 7 7 3 18 18 4 8 8 5 9 9 6 10 10 5 11 11 13 17 17 12 14 14 13 15 15 12 16 16 27 28 28 19 23 23 20 21 22 21 22 22 24 25 26 25 26 26 117.7287 122.3599 119.9112 121.8026 126.7423 111.4495 120.8145 114.4184 124.7672 117.2493 116.5592 126.1915 120.6296 119.4252 119.9452 121.7742 118.6222 119.6035 116.3674 108.8682 134.7548 119.5104 119.8298 120.6599 122.2594 119.0107 118.7297 120.5351 120.7552 118.7093 115.7735 114.3278 112.2825 110.792 109.8771 109.6667 110.4098 108.5791 108.7529 109.8628 109.9555 109.2482 108.6556 110.2521 108.6873 110.0534 109.2636 109.8963 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 7 7 2 2 7 7 1 1 18 18 1 1 3 3 2 2 8 8 2 2 4 4 3 3 9 9 3 3 5 5 4 4 10 10 3 3 17 17 3 3 13 13 4 4 14 14 9 9 15 15 2 2 2 23 23 23 2 2 2 19 19 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 8 8 8 8 8 8 8 8 9 9 9 9 12 12 12 12 18 18 18 18 18 18 18 18 18 18 18 2 2 2 2 6 6 6 6 3 3 3 3 18 18 18 18 4 4 4 4 8 8 8 8 5 5 5 5 9 9 9 9 6 6 6 6 13 13 13 13 17 17 17 17 12 12 12 12 13 13 13 13 19 19 19 19 19 19 23 23 23 23 23 3 18 3 18 5 11 5 11 4 8 4 8 19 23 19 23 5 9 5 9 13 17 13 17 6 10 6 10 12 14 12 14 1 11 1 11 12 16 12 16 27 28 27 28 13 15 13 15 8 16 8 16 20 21 22 20 21 22 24 25 26 24 25 0.0277 -179.0379 179.8897 0.8241 0.2361 -179.9129 -179.6294 0.2216 -0.3104 179.6344 178.8852 -1.1701 -58.1026 63.2347 122.7506 -115.9121 0.3217 -179.7292 -179.617 0.3321 179.6311 -1.3287 -0.4267 178.6136 -0.0639 179.9001 179.9925 -0.0435 -0.0118 179.987 179.9321 -0.0691 -0.217 179.9335 179.8192 -0.0303 0.2022 179.9795 -178.5189 1.2584 116.8196 -110.3064 -64.3914 68.4827 -0.193 179.9597 179.8082 -0.0391 0.0937 -179.6881 179.9413 0.1595 63.8665 -175.6341 -56.8569 -57.5947 62.9047 -178.3181 176.679 -62.6354 57.8772 -61.3115 59.3741 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 (5D, 7F) 1 6 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 6 No pseudopotential on this center. 6 6 No pseudopotential on this center. 7 1 No pseudopotential on this center. 8 6 No pseudopotential on this center. 9 6 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 1 No pseudopotential on this center. 12 6 No pseudopotential on this center. 13 6 No pseudopotential on this center. 14 1 No pseudopotential on this center. 15 1 No pseudopotential on this center. 16 1 No pseudopotential on this center. 17 5 No pseudopotential on this center. 18 7 No pseudopotential on this center. 19 6 No pseudopotential on this center. 20 1 No pseudopotential on this center. 21 1 No pseudopotential on this center. 22 1 No pseudopotential on this center. 23 6 No pseudopotential on this center. 24 1 No pseudopotential on this center. 25 1 No pseudopotential on this center. 26 1 No pseudopotential on this center. 27 1 No pseudopotential on this center. 28 1 No pseudopotential on this center. 28 28 28 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 0 168.9461 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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 1 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|2 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|3 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|4 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|5 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|6 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|7 H 1S|2S|3S|4S|5PX|5PY|5PZ|8 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|9 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|10 H 1S|2S|3S|4S|5PX|5PY|5PZ|11 H 1S|2S|3S|4S|5PX|5PY|5PZ|12 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|13 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|14 H 1S|2S|3S|4S|5PX|5PY|5PZ|15 H 1S|2S|3S|4S|5PX|5PY|5PZ|16 H 1S|2S|3S|4S|5PX|5PY|5PZ|17 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|18 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|19 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|20 H 1S|2S|3S|4S|5PX|5PY|5PZ|21 H 1S|2S|3S|4S|5PX|5PY|5PZ|22 H 1S|2S|3S|4S|5PX|5PY|5PZ|23 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|24 H 1S|2S|3S|4S|5PX|5PY|5PZ|25 H 1S|2S|3S|4S|5PX|5PY|5PZ|26 H 1S|2S|3S|4S|5PX|5PY|5PZ|27 H 1S|2S|3S|4S|5PX|5PY|5PZ|28 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10436 0.88468 0.23586 0.22994 0.17700 0.74984 0.52455 0.52308 0.44831 0.46506 0.17572 0.22829 0.37467 0.07821 -0.08665 0.13960 0.01676 0.00427 0.01019 0.00553 0.01799 0.01882 1.10448 0.88451 0.23762 0.20916 0.18485 0.75750 0.52801 0.49466 0.46355 0.41165 0.08008 0.10223 0.36874 0.12095 -0.14478 0.04574 -0.03663 0.00611 0.01382 0.01070 0.02614 0.03363 1.10434 0.88468 0.23906 0.23529 0.17189 0.75967 0.53911 0.52666 0.44888 0.38640 0.22055 0.18912 0.35647 -0.03500 -0.29489 0.11862 0.01519 0.00482 0.01057 0.01067 0.02124 0.02826 1.10439 0.88480 0.23350 0.23588 0.16805 0.76032 0.53303 0.53876 0.44061 0.36609 0.13949 0.21008 0.35072 -0.06062 -0.07388 -0.05219 -0.04551 0.00452 0.01115 0.01111 0.02395 0.02451 1.10442 0.88470 0.23077 0.23613 0.17026 0.75506 0.52558 0.52627 0.43412 0.46810 0.17811 0.21803 0.36481 0.14385 0.00457 0.03082 0.03511 0.00395 0.00871 0.00650 0.01868 0.01995 1.10442 0.88473 0.23069 0.23541 0.17027 0.75454 0.52195 0.52834 0.43507 0.43789 0.26169 0.14850 0.36802 0.15944 0.12199 -0.09269 0.01943 0.00380 0.00378 0.01205 0.02235 0.01636 0.27145 0.49129 0.03926 -0.03672 0.00723 0.01198 0.00618 1.10452 0.88458 0.22692 0.25095 0.15095 0.76154 0.52325 0.55968 0.39199 0.45976 0.18594 0.19239 0.32994 -0.01333 -0.19225 0.16245 -0.06062 0.00370 0.00898 0.01057 0.02222 0.01472 1.10438 0.88474 0.23733 0.22668 0.17591 0.75149 0.52910 0.51708 0.44566 0.45244 0.16044 0.24005 0.37897 -0.12891 -0.04454 0.02673 0.03953 0.00403 0.00975 0.00466 0.01737 0.02123 0.27166 0.49479 0.03756 -0.01687 0.00693 0.01184 0.00590 0.27230 0.49351 0.02141 -0.04736 0.01438 0.00415 0.00608 1.10446 0.88469 0.23793 0.23131 0.16472 0.75819 0.52945 0.52632 0.42204 0.44716 0.18062 0.21720 0.36194 0.25840 -0.00446 0.09359 0.01602 0.00409 0.00970 0.00632 0.01671 0.02223 1.10441 0.88473 0.22976 0.23468 0.17263 0.75133 0.51945 0.52998 0.43925 0.47302 0.27460 0.14677 0.37917 -0.04380 0.10216 0.18575 0.01832 0.00370 0.00401 0.00970 0.02490 0.01667 0.27189 0.49448 0.03985 -0.03312 0.00585 0.01276 0.00624 0.27273 0.49631 0.02970 -0.03737 0.00746 0.01112 0.00566 0.27287 0.49580 0.03462 -0.07099 0.01425 0.00413 0.00604 1.13215 0.85452 0.11956 0.17032 0.19347 0.60906 0.27867 0.38079 0.41778 0.28098 0.04995 0.11690 0.28224 0.08534 0.00310 0.00214 0.11345 0.01970 0.00994 0.01533 0.02384 0.02188 1.09551 0.89587 0.28235 0.24918 0.24155 0.85724 0.64311 0.58423 0.57408 0.73113 0.48840 0.38205 0.36335 -0.39455 0.07068 -0.10167 -0.07126 0.00773 0.00616 0.00968 0.00472 0.00787 1.10440 0.88479 0.22872 0.20885 0.19771 0.74344 0.53679 0.50216 0.48069 0.50052 0.33206 0.26544 0.22271 0.06325 -0.01185 0.00867 -0.02849 0.01479 0.00542 0.01786 0.00765 0.01460 0.27323 0.47725 0.04899 0.01793 0.01210 0.00549 0.00376 0.27247 0.46878 0.02565 0.00830 0.00887 0.00890 0.00362 0.27209 0.47037 0.01102 -0.00391 0.00526 0.00608 0.01014 1.10441 0.88478 0.22588 0.21745 0.19148 0.74422 0.53229 0.51786 0.46893 0.49788 0.32142 0.29926 0.20054 0.08099 -0.00544 0.01993 -0.03332 0.01570 0.00637 0.01729 0.00769 0.01332 0.27255 0.46856 0.02513 0.00916 0.00848 0.00933 0.00364 0.27317 0.47655 0.04444 0.01509 0.01236 0.00555 0.00340 0.27201 0.47101 0.01057 -0.00242 0.00477 0.00770 0.00901 0.26328 0.54567 0.23495 -0.01957 0.00283 0.00282 0.00714 0.26313 0.54440 0.23278 -0.01997 0.00353 0.00284 0.00633 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 C C C C C C H C C H H C C H H H B N C H H H C H H H H H -0.326079 0.097296 0.058398 0.191239 -0.368488 -0.348055 0.209319 0.021142 -0.054136 0.188181 0.235514 -0.488626 -0.461178 0.202058 0.214386 0.243283 -0.181134 0.072606 -0.300176 0.161229 0.203406 0.228934 -0.328926 0.203165 0.169449 0.227352 -0.037116 -0.033043 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 45 46 47 48 49 50 51 52 53 54 O O O O O V V V V V -0.391013 -0.369710 -0.355995 -0.322925 -0.282718 0.016962 0.037085 0.042106 0.047447 0.051477 0.939843 1.356563 1.029696 1.141487 1.182761 1.278093 0.143395 1.250764 0.121084 0.112922 5.428356358907D+02 -3.9594 -2.5582 0.2063 4.7185 -58.3749 -68.9548 -87.2648 14.3933 -0.8580 0.3630 13.1566 2.5767 -15.7333 14.3933 -0.8580 0.3630 701.9878 -9.5612 14.5211 222.9777 -48.2439 12.7279 294.8615 -11.9002 5.8064 -5.5684 -6084.0758 -1721.8074 -282.0698 121.9258 -61.6543 18.5237 -21.3069 27.2036 -24.8120 -1229.5586 -1285.8817 -373.3244 19.4091 -2.0883 32.6491 0 -545.2778267 9.63E-9 1.276E-5 9.7815917,1.9157296,-11.6973213,10.7010325,-0.6378921,0.2698879 C01 [X(C12H14B1N1)] -1.5577502 -1.0064683 0.081165 0.000005409 -0.000003147 0.000004418 -0.000001924 -0.000022761 0.000003796 0.000018101 -0.000003850 0.000009673 -0.000011160 0.000019290 -0.000000144 -0.000002381 -0.000007574 -0.000004883 0.000010676 0.000004488 0.000000053 -0.000002912 0.000000755 0.000002126 0.000010086 -0.000008044 -0.000011395 0.000008854 -0.000009323 -0.000008924 -0.000003315 -0.000002568 0.000000375 -0.000002495 0.000001416 0.000002027 -0.000003423 -0.000006602 -0.000000757 0.000000987 0.000008815 -0.000020963 0.000001059 0.000001626 -0.000000256 -0.000002028 0.000003498 -0.000005672 -0.000001836 -0.000000643 0.000004153 0.000021172 0.000010076 0.000069376 -0.000029661 -0.000016683 -0.000028605 -0.000004990 -0.000003888 0.000013515 0.000002531 0.000001801 -0.000000695 -0.000002153 0.000004964 -0.000002304 0.000002552 0.000007568 -0.000000622 0.000013468 0.000023984 0.000026516 -0.000002462 -0.000006910 -0.000003539 -0.000008403 -0.000009022 -0.000004301 -0.000000419 -0.000002331 -0.000001658 -0.000003294 0.000017295 -0.000019157 -0.000012041 -0.000002228 -0.000022155 168.9461 AuxInfo=1/0/N:19,23,12,6,9,5,13,1,4,8,2,3,17,18/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.4,14.4/rA:28nC3C3C3C3C3C3HC3C3HHC3C3HHHB4N4CHHHCHHHHH/rB:s1;s2;s3;s4;s1s5;s1;s3;s4;s5;s6;s9;s8s12;s9;s12;s13;s8;s2s17;s18;s19;s19;s19;s18;s23;s23;s23;s17;s17;/rC:-5.4163,-.7879,.1855;-4.0625,-.7647,.0085;-3.3446,.4388,-.0442;-4.0033,1.6779,.0785;-5.4106,1.6505,.263;-6.0864,.4557,.3159;-5.9805,-1.7129,.2259;-1.9495,.2806,-.2246;-3.1912,2.837,.0064;-5.9535,2.5847,.3632;-7.161,.4541,.4584;-1.8346,2.7035,-.1748;-1.2072,1.4363,-.2899;-3.6436,3.8192,.0943;-1.2204,3.5968,-.2295;-.1309,1.3978,-.4266;-1.6088,-1.2821,-.2808;-3.1785,-1.9262,-.1671;-3.2861,-2.8496,.9893;-4.2949,-3.2645,1.053;-2.5626,-3.6537,.8598;-3.0525,-2.2998,1.8989;-3.5333,-2.6466,-1.4169;-2.8302,-3.4665,-1.558;-4.553,-3.0341,-1.3536;-3.4512,-1.955,-2.2534;-1.144,-1.6825,-1.325;-.9994,-1.6952,.6818; Gaussian 16 GINC-IRENE4182 PENASFRA h_naphthalene 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 0 168.9461 AuxInfo=1/0/N:19,23,12,6,9,5,13,1,4,8,2,3,17,18/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.4,14.4/rA:28nC3C3C3C3C3C3HC3C3HHC3C3HHHB4N4CHHHCHHHHH/rB:s1;s2;s3;s4;s1s5;s1;s3;s4;s5;s6;s9;s8s12;s9;s12;s13;s8;s2s17;s18;s19;s19;s19;s18;s23;s23;s23;s17;s17;/rC:-5.4163,-.7879,.1855;-4.0625,-.7647,.0085;-3.3446,.4388,-.0442;-4.0033,1.6779,.0785;-5.4106,1.6505,.263;-6.0864,.4557,.3159;-5.9805,-1.7129,.2259;-1.9495,.2806,-.2246;-3.1912,2.837,.0064;-5.9535,2.5847,.3632;-7.161,.4541,.4584;-1.8346,2.7035,-.1748;-1.2072,1.4363,-.2899;-3.6436,3.8192,.0943;-1.2204,3.5968,-.2295;-.1309,1.3978,-.4266;-1.6088,-1.2821,-.2808;-3.1785,-1.9262,-.1671;-3.2861,-2.8496,.9893;-4.2949,-3.2645,1.053;-2.5626,-3.6537,.8598;-3.0525,-2.2998,1.8989;-3.5333,-2.6466,-1.4169;-2.8302,-3.4665,-1.558;-4.553,-3.0341,-1.3536;-3.4512,-1.9549,-2.2534;-1.144,-1.6825,-1.325;-.9994,-1.6952,.6818; h_naphthalene 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 1 1 1 2 2 3 3 4 4 5 5 6 8 8 9 9 12 12 13 17 17 18 18 19 19 19 23 23 23 2 6 7 3 18 4 8 5 9 6 10 11 13 17 12 14 13 15 16 27 28 19 23 20 21 22 24 25 26 1.3655 1.4187 1.0842 1.4024 1.4701 1.4086 1.4156 1.4196 1.4171 1.3736 1.0852 1.0841 1.3751 1.6004 1.3751 1.0849 1.4187 1.0855 1.0856 1.2111 1.2118 1.4838 1.4855 1.0926 1.0894 1.0882 1.0893 1.0927 1.0885 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 3 3 13 4 4 12 9 9 13 8 8 12 8 8 27 2 2 19 18 18 18 20 20 21 18 18 18 24 24 25 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 8 8 8 9 9 9 12 12 12 13 13 13 17 17 17 18 18 18 19 19 19 19 19 19 23 23 23 23 23 23 6 7 7 3 18 18 4 8 8 5 9 9 6 10 10 5 11 11 13 17 17 12 14 14 13 15 15 12 16 16 27 28 28 19 23 23 20 21 22 21 22 22 24 25 26 25 26 26 117.7287 122.3599 119.9112 121.8026 126.7423 111.4495 120.8145 114.4184 124.7672 117.2493 116.5592 126.1915 120.6296 119.4252 119.9452 121.7742 118.6222 119.6035 116.3674 108.8682 134.7548 119.5104 119.8298 120.6599 122.2594 119.0107 118.7297 120.5351 120.7552 118.7093 115.7735 114.3278 112.2825 110.792 109.8771 109.6667 110.4098 108.5791 108.7529 109.8628 109.9555 109.2482 108.6556 110.2521 108.6873 110.0534 109.2636 109.8963 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 6 6 7 7 2 2 7 7 1 1 18 18 1 1 3 3 2 2 8 8 2 2 4 4 3 3 9 9 3 3 5 5 4 4 10 10 3 3 17 17 3 3 13 13 4 4 14 14 9 9 15 15 2 2 2 23 23 23 2 2 2 19 19 19 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 8 8 8 8 8 8 8 8 9 9 9 9 12 12 12 12 18 18 18 18 18 18 18 18 18 18 18 18 2 2 2 2 6 6 6 6 3 3 3 3 18 18 18 18 4 4 4 4 8 8 8 8 5 5 5 5 9 9 9 9 6 6 6 6 13 13 13 13 17 17 17 17 12 12 12 12 13 13 13 13 19 19 19 19 19 19 23 23 23 23 23 23 3 18 3 18 5 11 5 11 4 8 4 8 19 23 19 23 5 9 5 9 13 17 13 17 6 10 6 10 12 14 12 14 1 11 1 11 12 16 12 16 27 28 27 28 13 15 13 15 8 16 8 16 20 21 22 20 21 22 24 25 26 24 25 26 0.0277 -179.0379 179.8897 0.8241 0.2361 -179.9129 -179.6294 0.2216 -0.3104 179.6344 178.8852 -1.1701 -58.1026 63.2347 122.7506 -115.9121 0.3217 -179.7292 -179.617 0.3321 179.6311 -1.3287 -0.4267 178.6136 -0.0639 179.9001 179.9925 -0.0435 -0.0118 179.987 179.9321 -0.0691 -0.217 179.9335 179.8192 -0.0303 0.2022 179.9795 -178.5189 1.2584 116.8196 -110.3064 -64.3914 68.4827 -0.193 179.9597 179.8082 -0.0391 0.0937 -179.6881 179.9413 0.1595 63.8665 -175.6341 -56.8569 -57.5947 62.9047 -178.3181 176.679 -62.6354 57.8772 -61.3115 59.3741 179.8867 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00119 0.00616 0.00751 0.01020 0.01388 0.01649 0.01698 0.01826 0.01990 0.02056 0.02188 0.02366 0.02454 0.02591 0.02725 0.02778 0.02920 0.05708 0.05801 0.06042 0.06062 0.06171 0.06197 0.06969 0.10995 0.11103 0.11587 0.11683 0.11724 0.12049 0.12319 0.12389 0.13046 0.13649 0.16405 0.16759 0.16870 0.17952 0.18102 0.18470 0.18812 0.19086 0.19414 0.19808 0.20017 0.20411 0.21129 0.21703 0.22467 0.24686 0.29010 0.31128 0.31486 0.33555 0.33975 0.34144 0.34805 0.34920 0.35161 0.35251 0.35478 0.35689 0.35860 0.35928 0.36044 0.36215 0.36342 0.36442 0.38864 0.39354 0.40013 0.44676 0.48704 0.49699 0.50807 0.52309 0.83382 2.47395 Angle between quadratic step and forces= 63.91 degrees. 1 2 0.00031814 0.00000007 0.00000004 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 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 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 2.58036 2.68088 2.04884 2.65012 2.77812 2.66191 2.67511 2.68273 2.67800 2.59578 2.05071 2.04865 2.59864 3.02432 2.59857 2.05023 2.68099 2.05126 2.05157 2.28862 2.29002 2.80389 2.80726 2.06476 2.05875 2.05642 2.05850 2.06481 2.05703 2.05475 2.13558 2.09285 2.12586 2.21207 1.94516 2.10861 1.99698 2.17760 2.04639 2.03434 2.20246 2.10538 2.08436 2.09344 2.12536 2.07035 2.08747 2.03100 1.90011 2.35191 2.08585 2.09142 2.10591 2.13383 2.07713 2.07222 2.10373 2.10758 2.07187 2.02063 1.99540 1.95970 1.93368 1.91772 1.91404 1.92701 1.89506 1.89810 1.91747 1.91908 1.90674 1.89640 1.92426 1.89695 1.92079 1.90701 1.91805 0.00048 -3.12480 3.13967 0.01438 0.00412 -3.14007 -3.13512 0.00387 -0.00542 3.13521 3.12214 -0.02042 -1.01408 1.10365 2.14240 -2.02305 0.00562 -3.13687 -3.13491 0.00580 3.13515 -0.02319 -0.00745 3.11740 -0.00111 3.13985 3.14146 -0.00076 -0.00021 3.14137 3.14041 -0.00121 -0.00379 3.14043 3.13844 -0.00053 0.00353 3.14123 -3.11574 0.02196 2.03889 -1.92521 -1.12384 1.19525 -0.00337 3.14089 3.13825 -0.00068 0.00163 -3.13615 3.14057 0.00278 1.11468 -3.06539 -0.99234 -1.00522 1.09789 -3.11224 3.08363 -1.09319 1.01015 -1.07009 1.03627 3.13961 -0.00000 -0.00001 0.00000 0.00004 -0.00002 0.00002 0.00002 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00002 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00004 0.00004 -0.00002 0.00004 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00001 0.00001 -0.00002 0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00005 0.00003 0.00001 -0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 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 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00005 -0.00006 0.00004 0.00000 0.00000 -0.00001 -0.00002 -0.00000 0.00001 0.00001 -0.00007 -0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00007 -0.00014 -0.00000 -0.00009 -0.00001 -0.00001 0.00000 0.00002 0.00004 0.00001 -0.00000 0.00003 -0.00002 -0.00000 -0.00002 0.00002 -0.00001 0.00002 -0.00001 -0.00001 -0.00003 0.00004 0.00001 0.00003 -0.00004 0.00002 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00003 0.00000 -0.00003 0.00000 -0.00003 0.00003 -0.00001 -0.00001 0.00002 -0.00050 0.00042 0.00014 -0.00002 0.00000 0.00008 -0.00001 -0.00003 -0.00005 0.00000 0.00004 0.00004 0.00006 0.00007 0.00002 -0.00007 -0.00004 -0.00003 0.00008 0.00026 -0.00002 0.00016 0.00010 0.00002 0.00020 0.00012 -0.00026 -0.00003 -0.00041 -0.00018 0.00006 0.00016 0.00022 0.00032 0.00024 0.00032 -0.00001 0.00007 -0.00036 -0.00000 -0.00012 0.00023 -0.00007 -0.00007 -0.00015 -0.00015 0.00002 0.00004 0.00010 0.00012 -0.00010 -0.00002 -0.00010 -0.00002 0.00009 -0.00005 -0.00038 -0.00052 -0.00015 -0.00001 0.00030 0.00044 -0.00004 -0.00007 -0.00006 -0.00009 -0.00002 0.00013 0.00001 0.00016 0.00003 0.00001 0.00001 -0.00002 -0.00004 -0.00004 0.00001 -0.00000 0.00001 0.00004 0.00003 0.00005 -0.00001 -0.00000 0.00000 0.00005 -0.00006 0.00004 0.00000 0.00000 -0.00001 -0.00002 -0.00000 0.00001 0.00001 -0.00007 -0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00007 -0.00014 -0.00000 -0.00009 -0.00001 -0.00001 0.00000 0.00002 0.00004 0.00001 -0.00000 0.00003 -0.00002 -0.00000 -0.00002 0.00002 -0.00001 0.00002 -0.00001 -0.00001 -0.00003 0.00004 0.00001 0.00003 -0.00004 0.00002 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00003 0.00000 -0.00003 0.00000 -0.00003 0.00003 -0.00001 -0.00001 0.00002 -0.00050 0.00042 0.00014 -0.00002 0.00000 0.00008 -0.00001 -0.00003 -0.00005 0.00000 0.00004 0.00004 0.00006 0.00007 0.00002 -0.00007 -0.00004 -0.00003 0.00008 0.00026 -0.00002 0.00016 0.00010 0.00002 0.00020 0.00012 -0.00026 -0.00003 -0.00041 -0.00018 0.00006 0.00016 0.00022 0.00032 0.00024 0.00032 -0.00001 0.00007 -0.00036 -0.00000 -0.00012 0.00023 -0.00007 -0.00007 -0.00015 -0.00015 0.00002 0.00004 0.00010 0.00012 -0.00010 -0.00002 -0.00010 -0.00002 0.00009 -0.00005 -0.00038 -0.00052 -0.00015 -0.00001 0.00030 0.00044 -0.00004 -0.00007 -0.00006 -0.00009 -0.00002 0.00013 0.00001 0.00016 0.00003 0.00001 0.00001 -0.00002 -0.00004 -0.00004 0.00001 -0.00000 0.00001 0.00004 0.00003 0.00005 2.58035 2.68088 2.04884 2.65016 2.77806 2.66195 2.67511 2.68273 2.67799 2.59576 2.05071 2.04866 2.59865 3.02426 2.59856 2.05023 2.68097 2.05127 2.05156 2.28869 2.28988 2.80389 2.80717 2.06475 2.05874 2.05642 2.05852 2.06485 2.05703 2.05475 2.13561 2.09282 2.12585 2.21205 1.94518 2.10860 1.99699 2.17759 2.04638 2.03432 2.20249 2.10539 2.08440 2.09340 2.12538 2.07035 2.08745 2.03101 1.90011 2.35191 2.08588 2.09143 2.10588 2.13383 2.07710 2.07225 2.10372 2.10757 2.07189 2.02013 1.99582 1.95983 1.93367 1.91772 1.91412 1.92701 1.89503 1.89805 1.91747 1.91913 1.90678 1.89646 1.92433 1.89697 1.92072 1.90697 1.91802 0.00056 -3.12454 3.13965 0.01454 0.00422 -3.14005 -3.13493 0.00398 -0.00567 3.13518 3.12173 -0.02061 -1.01402 1.10381 2.14263 -2.02273 0.00586 -3.13655 -3.13491 0.00586 3.13480 -0.02319 -0.00757 3.11762 -0.00118 3.13978 3.14131 -0.00091 -0.00019 3.14141 3.14051 -0.00108 -0.00389 3.14041 3.13834 -0.00055 0.00362 3.14118 -3.11612 0.02144 2.03874 -1.92522 -1.12354 1.19568 -0.00341 3.14082 3.13818 -0.00078 0.00162 -3.13602 3.14058 0.00294 1.11471 -3.06539 -0.99233 -1.00524 1.09785 -3.11227 3.08364 -1.09320 1.01016 -1.07004 1.03631 3.13966 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000048 0.000011 0.001314 0.000318 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.374910e-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 1 1 1 2 2 3 3 4 4 5 5 6 8 8 9 9 12 12 13 17 17 18 18 19 19 19 23 23 23 2 6 7 3 18 4 8 5 9 6 10 11 13 17 12 14 13 15 16 27 28 19 23 20 21 22 24 25 26 1.3655 1.4187 1.0842 1.4024 1.4701 1.4086 1.4156 1.4196 1.4171 1.3736 1.0852 1.0841 1.3751 1.6004 1.3751 1.0849 1.4187 1.0855 1.0856 1.2111 1.2118 1.4838 1.4855 1.0926 1.0894 1.0882 1.0893 1.0927 1.0885 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 3 3 13 4 4 12 9 9 13 8 8 12 8 8 27 2 2 19 18 18 18 20 20 21 18 18 18 24 24 25 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 8 8 8 9 9 9 12 12 12 13 13 13 17 17 17 18 18 18 19 19 19 19 19 19 23 23 23 23 23 23 6 7 7 3 18 18 4 8 8 5 9 9 6 10 10 5 11 11 13 17 17 12 14 14 13 15 15 12 16 16 27 28 28 19 23 23 20 21 22 21 22 22 24 25 26 25 26 26 117.7287 122.3599 119.9112 121.8026 126.7423 111.4495 120.8145 114.4184 124.7672 117.2493 116.5592 126.1915 120.6296 119.4252 119.9452 121.7742 118.6222 119.6035 116.3674 108.8682 134.7548 119.5104 119.8298 120.6599 122.2594 119.0107 118.7297 120.5351 120.7552 118.7093 115.7735 114.3278 112.2825 110.792 109.8771 109.6667 110.4098 108.5791 108.7529 109.8628 109.9555 109.2482 108.6556 110.2521 108.6873 110.0534 109.2636 109.8963 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 7 7 2 2 7 7 1 1 18 18 1 1 3 3 2 2 8 8 2 2 4 4 3 3 9 9 3 3 5 5 4 4 10 10 3 3 17 17 3 3 13 13 4 4 14 14 9 9 15 15 2 2 2 23 23 23 2 2 2 19 19 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 8 8 8 8 8 8 8 8 9 9 9 9 12 12 12 12 18 18 18 18 18 18 18 18 18 18 18 2 2 2 2 6 6 6 6 3 3 3 3 18 18 18 18 4 4 4 4 8 8 8 8 5 5 5 5 9 9 9 9 6 6 6 6 13 13 13 13 17 17 17 17 12 12 12 12 13 13 13 13 19 19 19 19 19 19 23 23 23 23 23 3 18 3 18 5 11 5 11 4 8 4 8 19 23 19 23 5 9 5 9 13 17 13 17 6 10 6 10 12 14 12 14 1 11 1 11 12 16 12 16 27 28 27 28 13 15 13 15 8 16 8 16 20 21 22 20 21 22 24 25 26 24 25 0.0277 -179.0379 179.8897 0.8241 0.2361 -179.9129 -179.6294 0.2216 -0.3104 179.6344 178.8852 -1.1701 -58.1026 63.2347 122.7506 -115.9121 0.3217 -179.7292 -179.617 0.3321 179.6311 -1.3287 -0.4267 178.6136 -0.0639 179.9001 179.9925 -0.0435 -0.0118 179.987 179.9321 -0.0691 -0.217 179.9335 179.8192 -0.0303 0.2022 179.9795 -178.5189 1.2584 116.8196 -110.3064 -64.3914 68.4827 -0.193 179.9597 179.8082 -0.0391 0.0937 -179.6881 179.9413 0.1595 63.8665 -175.6341 -56.8569 -57.5947 62.9047 -178.3181 176.679 -62.6354 57.8772 -61.3115 59.3741 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1.365467 0.000000 2.418566 1.402381 0.000000 2.843990 2.444332 1.408624 0.000000 2.439618 2.777615 2.414706 1.419639 0.000000 1.418662 2.383221 2.765335 2.426785 1.373629 0.000000 1.084200 2.150524 3.413281 3.927897 3.411476 2.173033 0.000000 3.650831 2.368961 1.415606 2.502470 3.754148 4.175692 4.519482 0.000000 4.257159 3.705656 2.403665 1.417138 2.529736 3.761435 5.341345 2.851429 0.000000 3.419798 3.862690 3.402532 2.169504 1.085192 2.133700 4.299898 4.656887 2.796633 0.000000 2.159016 3.359871 3.849412 3.407842 2.129176 1.084099 2.478656 5.258980 4.652111 2.450865 0.000000 5.014778 4.126217 2.725050 2.412258 3.753406 4.834288 6.070658 2.426146 1.375104 4.155523 5.816448 0.000000 4.784345 3.617563 2.371514 2.830606 4.245057 5.013487 5.741776 1.375141 2.446682 4.926765 6.080568 1.418717 0.000000 4.937265 4.603853 3.396443 2.171393 2.802561 4.162863 6.006875 3.936199 1.084935 2.632841 4.881480 2.142324 3.429594 0.000000 6.083048 5.211261 3.810449 3.394331 4.646360 5.817336 7.145516 3.395413 2.125316 4.876237 6.755797 1.085481 2.161367 2.454837 0.000000 5.752221 4.508230 3.375536 3.915260 5.330594 6.075106 6.657360 2.143944 3.409486 5.994635 7.148246 2.161277 1.085643 4.298129 2.461993 0.000000 3.867612 2.524303 2.455716 3.824158 4.832113 4.839869 4.421947 1.600402 4.421981 5.851791 5.864137 3.993429 2.747968 5.504981 4.894628 3.063960 0.000000 2.535244 1.470118 2.373972 3.705359 4.237845 3.789721 2.837402 2.526572 4.766371 5.322575 4.681607 4.820771 3.899689 5.770102 5.860135 4.517145 1.700490 0.000000 3.071492 2.431333 3.447467 4.673528 5.029054 4.384029 3.022319 3.613599 5.771717 6.085936 5.119699 5.856500 4.932269 6.738083 6.878114 5.477332 2.623630 1.483752 0.000000 2.853668 2.719152 3.977599 5.045970 5.101540 4.194346 2.435734 4.438556 6.288252 6.118838 4.732488 6.570935 5.782299 7.177902 7.627225 6.423851 3.594972 2.127454 1.092622 0.000000 4.100121 3.364658 4.263537 5.577839 6.049948 5.440601 3.981275 4.126851 6.576754 7.117811 6.179093 6.481894 5.391456 7.589453 7.453759 5.752128 2.799177 2.102015 1.089445 1.785946 0.000000 3.287706 2.636344 3.370633 4.476624 4.882809 4.393543 3.422937 3.519169 5.476155 5.884986 5.151636 5.551284 4.706903 6.406936 6.531232 5.255194 2.805564 2.103305 1.088210 1.785949 1.775599 0.000000 3.093174 2.419327 3.382215 4.599773 4.981008 4.375435 3.091758 3.535295 5.675624 6.032614 5.127506 5.749052 4.832297 6.640963 6.763072 5.377227 2.618401 1.485538 2.427336 2.657468 2.672087 3.368358 0.000000 4.111273 3.357429 4.219915 5.524403 6.013131 5.431181 4.022664 4.073611 6.504790 7.075560 6.180096 6.401045 5.317890 7.514894 7.365224 5.676984 2.809711 2.104445 2.660328 3.000622 2.439825 3.655272 1.089313 0.000000 2.856480 2.691837 3.903307 4.955401 5.029308 4.161387 2.505618 4.363486 6.178545 6.039893 4.717325 6.457491 5.684249 7.063407 7.505909 6.329026 3.590029 2.127072 2.669835 2.431327 3.040498 3.656399 1.092651 1.787944 0.000000 3.342475 2.628087 3.259162 4.352043 4.813592 4.399642 3.550081 3.371765 5.304491 5.806660 5.188548 5.351183 4.515722 6.236200 6.316215 5.059914 2.781735 2.104268 3.367911 3.655038 3.656192 4.185663 1.088532 1.775922 1.785589 0.000000 4.618919 3.337442 3.314096 4.630087 5.642200 5.629510 5.079145 2.390304 5.137139 6.647617 6.629530 4.586645 3.286740 6.207400 5.392335 3.364842 1.211085 2.353599 3.362548 4.252732 3.266762 3.796997 2.578119 2.465780 3.667251 2.501824 0.000000 4.536277 3.271317 3.252798 4.556807 5.552211 5.535050 5.001880 2.372281 5.079454 6.554511 6.529519 4.558461 3.285338 6.143714 5.374396 3.398488 1.211826 2.349958 2.579948 3.668862 2.512217 2.462142 3.424907 3.392037 4.308477 3.833237 2.012018 0.000000 1.1104566 0.7186431 0.4795172 1 -545.277826660 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111111111111 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 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.98D-14 1.15D-09 XBig12= 1.13D+02 5.32D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.98D-14 1.15D-09 XBig12= 9.64D+00 4.48D-01. 84 vectors produced by pass 2 Test12= 1.98D-14 1.15D-09 XBig12= 2.09D-01 7.76D-02. 84 vectors produced by pass 3 Test12= 1.98D-14 1.15D-09 XBig12= 2.06D-03 6.85D-03. 84 vectors produced by pass 4 Test12= 1.98D-14 1.15D-09 XBig12= 1.65D-05 7.24D-04. 84 vectors produced by pass 5 Test12= 1.98D-14 1.15D-09 XBig12= 1.36D-07 5.12D-05. 83 vectors produced by pass 6 Test12= 1.98D-14 1.15D-09 XBig12= 8.67D-10 2.68D-06. 36 vectors produced by pass 7 Test12= 1.98D-14 1.15D-09 XBig12= 5.11D-12 2.82D-07. 3 vectors produced by pass 8 Test12= 1.98D-14 1.15D-09 XBig12= 2.70D-14 2.53D-08. 1 vectors produced by pass 9 Test12= 1.98D-14 1.15D-09 XBig12= 1.53D-16 1.95D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 627 with 87 vectors. Isotropic polarizability for W= 0.000000 187.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. alpha 45 46 47 48 49 50 51 52 53 54 O O O O O V V V V V -0.391013 -0.369710 -0.355995 -0.322925 -0.282718 0.016962 0.037085 0.042106 0.047447 0.051477 0.939842 1.356563 1.029696 1.141487 1.182761 1.278093 0.143395 1.250764 0.121084 0.112922 5.428356360809D+02 PT30419.300S 2023-02-28T20:17:47.000 -10.30006 -10.29932 -10.29573 -10.28944 -10.28707 -10.28392 -10.27717 -10.26482 -6.79717 -1.09028 -0.98150 -0.92668 -0.88272 -0.84728 -0.83651 -0.82164 -0.77477 -0.72474 -0.71122 -0.67775 -0.64663 -0.60793 -0.60495 -0.57965 -0.57720 -0.56709 -0.53657 -0.52292 -0.51273 -0.50456 -0.49492 -0.49107 -0.48636 -0.47780 -0.46920 -0.44375 -0.42265 -0.41906 -0.41122 -0.39101 -0.36971 -0.35600 -0.32292 -0.28272 0.01696 0.03709 0.04211 0.04745 0.05148 0.05912 0.06312 0.06627 0.07364 0.08170 0.08282 0.08474 0.08793 0.09618 0.10210 0.10932 0.11409 0.11666 0.12390 0.12913 0.13326 0.13713 0.15052 0.15298 0.15367 0.16003 0.16163 0.16544 0.16870 0.17468 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0.00409 0.00970 0.00632 0.01671 0.02223 1.10441 0.88473 0.22976 0.23468 0.17263 0.75133 0.51945 0.52998 0.43925 0.47302 0.27460 0.14677 0.37917 -0.04380 0.10216 0.18575 0.01832 0.00370 0.00401 0.00970 0.02490 0.01667 0.27189 0.49448 0.03985 -0.03312 0.00585 0.01276 0.00624 0.27273 0.49631 0.02970 -0.03737 0.00746 0.01112 0.00566 0.27287 0.49580 0.03462 -0.07099 0.01425 0.00413 0.00604 1.13215 0.85452 0.11956 0.17032 0.19347 0.60906 0.27867 0.38079 0.41778 0.28098 0.04995 0.11690 0.28224 0.08534 0.00310 0.00214 0.11345 0.01970 0.00994 0.01533 0.02384 0.02188 1.09551 0.89587 0.28235 0.24918 0.24155 0.85724 0.64311 0.58423 0.57408 0.73113 0.48840 0.38205 0.36335 -0.39455 0.07068 -0.10167 -0.07126 0.00773 0.00616 0.00968 0.00472 0.00787 1.10440 0.88479 0.22872 0.20885 0.19771 0.74344 0.53679 0.50216 0.48069 0.50052 0.33206 0.26544 0.22271 0.06325 -0.01185 0.00867 -0.02849 0.01479 0.00542 0.01786 0.00765 0.01460 0.27323 0.47725 0.04899 0.01793 0.01210 0.00549 0.00376 0.27247 0.46878 0.02565 0.00830 0.00887 0.00890 0.00362 0.27209 0.47037 0.01102 -0.00391 0.00526 0.00608 0.01014 1.10441 0.88478 0.22588 0.21745 0.19148 0.74422 0.53229 0.51786 0.46893 0.49788 0.32142 0.29926 0.20054 0.08099 -0.00544 0.01993 -0.03332 0.01570 0.00637 0.01729 0.00769 0.01332 0.27255 0.46856 0.02513 0.00916 0.00848 0.00933 0.00364 0.27317 0.47655 0.04444 0.01509 0.01236 0.00555 0.00340 0.27201 0.47101 0.01057 -0.00242 0.00477 0.00770 0.00901 0.26328 0.54567 0.23495 -0.01957 0.00283 0.00282 0.00714 0.26313 0.54440 0.23278 -0.01997 0.00353 0.00284 0.00633 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 C C C C C C H C C H H C C H H H B N C H H H C H H H H H -0.326079 0.097296 0.058398 0.191238 -0.368488 -0.348055 0.209319 0.021142 -0.054136 0.188181 0.235514 -0.488626 -0.461179 0.202058 0.214386 0.243283 -0.181134 0.072606 -0.300176 0.161229 0.203406 0.228934 -0.328926 0.203165 0.169449 0.227352 -0.037116 -0.033043 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 8 9 12 13 17 18 19 23 C C C C C C C C C C B N C C -0.116760 0.097296 0.058398 0.191238 -0.180307 -0.112541 0.021142 0.147923 -0.274240 -0.217896 -0.251293 0.072606 0.293392 0.271041 -0.00000 222.968 10.249 222.038 -13.758 2.003 116.179 217.388 10.841 205.502 -12.263 1.066 122.151 -10.8797 0.0003 0.0004 0.0006 8.2064 8.8687 35.0003 150.1531 172.1083 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 32.6518 150.1519 172.1032 215.1398 279.1990 286.8781 315.1107 318.0281 331.3694 383.0711 431.9168 473.4607 484.1944 499.8605 519.7130 538.9542 573.2288 606.4298 623.2724 680.6839 704.0345 761.7846 791.3086 802.6381 817.7462 822.1719 881.7166 920.5485 936.0431 938.3386 968.9328 1004.1723 1007.1723 1012.4380 1044.9312 1053.0760 1068.8169 1084.3979 1135.3192 1136.8478 1175.7638 1195.0037 1209.8562 1223.7081 1225.8601 1246.2376 1258.6627 1270.6846 1305.1202 1375.9207 1405.1057 1448.1055 1456.7170 1474.5444 1480.5038 1484.8363 1490.5602 1506.3848 1509.3336 1516.5501 1554.2202 1658.3983 1662.6936 1701.9102 2450.9513 2484.0294 3062.4066 3064.9013 3153.4575 3155.2060 3172.8613 3179.7357 3182.4723 3184.9945 3185.2839 3198.0022 3200.3017 3211.4959 2.7708 3.0587 3.5972 3.3170 2.5106 1.0810 2.4035 2.8059 1.1777 2.9019 3.6482 3.0958 3.2837 4.6718 4.9660 4.7638 4.3884 3.2468 5.1761 3.3308 3.9460 1.3645 3.9528 1.6861 4.9649 1.6968 2.6188 1.4050 2.2230 1.9073 1.2819 1.3255 3.7195 1.3325 2.9316 1.5823 1.7354 1.9248 1.4224 1.3583 1.3588 1.1832 1.2133 2.6529 1.6177 1.9176 1.7382 2.0018 2.2757 3.2010 3.3312 1.1517 2.1951 4.3479 1.1951 1.0419 1.0461 1.1288 1.2869 1.7561 4.2590 5.8208 7.7525 7.4341 1.0588 1.1155 1.0341 1.0354 1.1033 1.1025 1.0868 1.1061 1.1065 1.0875 1.0908 1.0921 1.0970 1.0970 0.0017 0.0406 0.0628 0.0905 0.1153 0.0524 0.1406 0.1672 0.0762 0.2509 0.4010 0.4089 0.4536 0.6878 0.7903 0.8153 0.8496 0.7035 1.1847 0.9093 1.1524 0.4665 1.4583 0.6400 1.9561 0.6758 1.1995 0.7015 1.1476 0.9894 0.7091 0.7875 2.2230 0.8047 1.8860 1.0338 1.1680 1.3336 1.0802 1.0343 1.1068 0.9955 1.0464 2.3406 1.4323 1.7547 1.6224 1.9043 2.2839 3.5704 3.8750 1.4230 2.7445 5.5699 1.5434 1.3534 1.3693 1.5092 1.7273 2.3796 6.0615 9.4322 12.6274 12.6867 3.7473 4.0554 5.7140 5.7303 6.4640 6.4666 6.4460 6.5892 6.6031 6.4997 6.5209 6.5805 6.6200 6.6660 4.7231 0.2066 3.9140 0.7424 2.0466 0.0073 0.2081 0.8105 0.0624 9.8095 5.9721 3.5143 3.1284 1.4712 1.4358 1.2777 1.4809 0.9482 13.9037 0.3394 30.7052 2.4883 6.4888 63.9758 1.6278 64.9047 1.8081 1.3804 8.8971 6.2609 0.3478 0.1835 19.6053 1.1775 16.5377 15.0079 20.9571 14.0605 43.9332 31.3533 5.0398 6.1283 37.6487 14.5113 2.6163 0.1508 0.5977 3.1460 6.2134 8.5319 29.5258 4.2825 3.2541 15.3336 1.3429 0.0834 11.9938 13.7904 29.0701 17.8444 4.3095 13.9047 25.2319 16.6219 278.1044 228.2419 14.2397 45.9652 2.0109 26.0093 6.2161 3.5856 14.5654 1.4151 27.0395 18.1430 42.7374 15.7017 0.01 -0.00 0.10 0.01 -0.00 0.07 0.00 -0.00 0.02 -0.00 -0.00 -0.03 0.00 -0.00 0.00 0.01 -0.00 0.07 0.01 -0.00 0.13 0.00 -0.00 0.03 -0.01 0.00 -0.10 -0.00 0.00 -0.03 0.01 -0.00 0.10 -0.01 -0.00 -0.11 -0.01 -0.00 -0.05 -0.02 0.00 -0.14 -0.02 0.00 -0.17 -0.01 -0.00 -0.05 0.02 -0.01 0.19 0.00 0.00 0.03 -0.09 -0.14 -0.10 -0.08 -0.18 -0.25 -0.06 -0.11 -0.14 -0.19 -0.25 -0.01 0.08 0.16 -0.09 0.05 0.14 -0.13 0.05 0.21 -0.22 0.18 0.26 -0.00 0.18 -0.12 0.31 -0.14 0.10 0.34 -0.02 0.01 -0.15 -0.01 0.00 -0.10 -0.00 0.00 -0.01 0.01 -0.00 0.11 0.02 -0.00 0.17 -0.00 0.00 0.00 -0.03 0.01 -0.26 -0.01 0.00 -0.07 0.01 -0.00 0.12 0.04 -0.01 0.31 -0.00 0.00 0.00 -0.01 0.00 -0.07 -0.02 0.00 -0.17 0.03 -0.01 0.22 -0.02 0.00 -0.13 -0.04 0.01 -0.28 0.01 -0.00 0.09 -0.00 -0.00 -0.01 -0.12 0.07 0.04 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