Gaussian 16 GINC-IRENE4389 PENASFRA h_naphthalene_hydride AS64L-G16RevC.02 13-Feb-2024 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=300 168.9461 -1 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/rA:29nC3C3C3C3C3C3HC3C3HHC3C3HHHB4NCHHHCHHHHHH/rB:s1;s2;s3;s4;s1s5;s1;s3;s4;s5;s6;s9;s8s12;s9;s12;s13;s8;s2;s18;s19;s19;s19;s18;s23;s23;s23;s17;s17;s17;/rC:1.1189,1.801,.236;.8343,.4687,.111;-.4899,-.0485,-.0133;-1.5262,.9401,-.0134;-1.2133,2.3167,.1125;.0776,2.7462,.2376;2.1444,2.1394,.3338;-.8087,-1.4513,-.1325;-2.8774,.5362,-.1385;-2.029,3.0324,.1086;.3079,3.8001,.3353;-3.1793,-.7899,-.2577;-2.1513,-1.7551,-.2527;-3.6541,1.2936,-.1375;-4.212,-1.1083,-.3551;-2.428,-2.8,-.3464;.2479,-2.692,-.1122;1.9722,-.4682,.1144;2.9263,-.2379,-1.0007;3.4472,.7074,-.8576;3.6402,-1.0612,-1.0143;2.3632,-.2214,-1.9317;2.6415,-.5476,1.4381;3.3794,-1.3485,1.4049;3.1215,.4044,1.6606;1.8845,-.7755,2.1852;-.3184,-3.7496,-.2922;.8458,-2.736,.9656;1.0929,-2.5738,-1.0157; /ccc/products/gaussian-16-C.02/system/default/g16/g16 Output=h_naphthalene_hydride.log nprocshared=128 mem=30GB chk=h_naphthalene_hydride.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 h_naphthalene_hydride Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 2 2 3 3 4 4 5 5 6 8 8 9 9 12 12 13 17 17 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 29 19 23 20 21 22 24 25 26 1.3681 1.4063 1.0843 1.427 1.474 1.4322 1.4435 1.4173 1.4159 1.3662 1.0852 1.0832 1.3818 1.6297 1.3652 1.0849 1.4101 1.0851 1.0849 1.2131 1.2334 1.2427 1.4855 1.4854 1.0887 1.0897 1.0882 1.0895 1.0892 1.0877 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 3 3 13 4 4 12 9 9 13 8 8 12 8 8 8 27 27 28 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 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 29 28 29 29 19 23 23 20 21 22 21 22 22 24 25 26 25 26 26 120.0399 120.5983 119.3618 123.6393 117.266 119.0939 114.9135 124.3558 120.7307 120.7125 119.5785 119.7089 121.4673 118.3128 120.2199 119.2245 119.7805 120.9949 115.813 126.5551 117.6223 119.724 118.9483 121.3277 120.2262 120.2182 119.5555 123.9263 117.8433 118.2303 111.0527 110.6318 111.0623 108.9534 107.0065 108.0057 113.3051 112.5732 112.8187 110.0732 108.2423 108.1904 110.1283 110.2946 109.8639 108.5027 109.5042 108.0452 110.5039 109.7678 110.4576 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 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 3 13 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 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 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 29 27 28 29 13 15 13 15 8 16 8 16 20 21 22 20 21 22 24 25 26 24 25 26 -0.4472 179.8915 179.5986 -0.0626 -0.0342 -179.9099 179.9206 0.0449 0.659 -179.3518 -179.6856 0.3036 -60.8826 68.6399 119.4402 -111.0373 -0.424 179.6793 179.5865 -0.3103 -179.562 1.5999 0.4265 -178.4115 -0.0069 -179.9467 179.8898 -0.0501 -0.0025 -179.9916 -179.9004 0.1106 0.252 -179.8738 -179.8092 0.0649 -0.257 179.8835 178.6896 -1.1699 -177.0118 61.8699 -58.06 4.1687 -116.9496 123.1205 0.1792 -179.9357 -179.832 0.0531 -0.0434 179.8156 -179.9293 -0.0703 68.3694 -171.2188 -52.2132 -61.0283 59.3834 178.389 172.5204 -66.7903 53.5656 -57.7072 62.9821 -176.6621 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 23 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00394 0.00540 0.00647 0.00869 0.01166 0.01465 0.01735 0.01930 0.01961 0.02073 0.02129 0.02168 0.02221 0.02262 0.02288 0.02289 0.02369 0.02428 0.02658 0.05906 0.06497 0.06927 0.07093 0.07439 0.07529 0.07644 0.14393 0.15176 0.15428 0.15835 0.15935 0.15989 0.15990 0.16003 0.16025 0.16111 0.16247 0.16381 0.16424 0.16891 0.18136 0.19688 0.21119 0.21932 0.22085 0.22259 0.22353 0.22491 0.23071 0.23804 0.24161 0.24394 0.25360 0.27696 0.33017 0.34512 0.34809 0.34869 0.34923 0.34979 0.35259 0.35336 0.35390 0.35411 0.35446 0.35522 0.35548 0.35860 0.37136 0.38223 0.38837 0.41386 0.42270 0.42629 0.43146 0.45343 0.48149 0.50460 0.50727 0.51512 0.64851 -6.32541002e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 2.61073 2.66330 2.04758 2.73385 2.65505 2.70569 2.73640 2.68787 2.67656 2.57790 2.05247 2.05161 2.62482 3.09862 2.58410 2.05288 2.65959 2.05390 2.05237 2.33731 2.32149 2.32663 2.72147 2.73941 2.09268 2.06774 2.06312 2.06515 2.09190 2.05641 2.12022 2.08858 2.07265 2.09958 2.09865 2.08447 2.02846 2.15767 2.09607 2.10916 2.09362 2.07989 2.10355 2.06976 2.10963 2.08962 2.08640 2.10583 2.01401 2.22697 2.03470 2.08762 2.07690 2.11859 2.09183 2.09981 2.09006 2.16971 2.05152 2.06063 1.87109 1.98831 1.92232 1.88093 1.90117 1.89793 2.06179 2.00148 1.96228 1.98557 1.89482 1.92244 1.87719 1.89368 1.88738 1.91535 1.93997 1.92580 1.90210 1.87806 1.90133 0.09219 -3.01545 -3.11352 0.06203 0.04865 3.13527 -3.02940 0.05722 -0.18682 2.90716 2.92110 -0.26810 -0.45758 1.91963 2.71767 -1.18831 0.15154 -3.02497 -2.94423 0.16244 3.02826 -0.25032 -0.16270 2.84190 -0.01902 3.09915 -3.12597 -0.00780 -0.04313 3.11108 3.06414 -0.06484 -0.08501 3.11218 3.08055 -0.00545 0.05363 3.13884 -2.96667 0.11854 -2.82796 1.37593 -0.76188 0.17524 -1.90406 2.24131 -0.06758 3.13261 3.06108 -0.02192 0.06257 -3.02236 -3.13729 0.06097 1.32755 -2.86638 -0.80285 -1.06578 1.02348 3.08701 2.82330 -1.35460 0.75669 -1.03950 1.06579 -3.10610 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -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 0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 -0.00001 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 -0.00001 0.00000 0.00000 0.00001 0.00003 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00003 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00002 -0.00002 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00004 -0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00003 -0.00006 0.00004 -0.00000 -0.00002 0.00006 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00002 0.00001 0.00001 -0.00002 -0.00001 -0.00003 0.00001 -0.00001 -0.00002 0.00000 -0.00004 -0.00002 0.00003 0.00002 0.00005 0.00004 -0.00023 -0.00023 -0.00026 -0.00025 -0.00003 -0.00003 -0.00002 -0.00002 0.00002 0.00013 0.00002 0.00012 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00002 0.00000 0.00002 0.00000 0.00000 0.00001 -0.00009 -0.00009 -0.00010 -0.00004 -0.00011 -0.00000 0.00006 -0.00001 0.00001 -0.00000 0.00002 0.00000 -0.00002 -0.00002 -0.00000 -0.00001 0.00004 0.00004 0.00004 0.00004 0.00004 0.00004 -0.00004 -0.00004 -0.00006 -0.00003 -0.00003 -0.00005 0.00002 -0.00002 0.00000 -0.00003 -0.00004 0.00000 0.00002 -0.00001 0.00002 0.00001 -0.00000 0.00000 -0.00002 -0.00006 -0.00001 0.00000 0.00002 0.00000 0.00000 -0.00001 -0.00002 0.00005 -0.00002 -0.00003 -0.00001 0.00001 0.00000 0.00001 -0.00000 0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00003 0.00000 0.00002 -0.00003 0.00002 0.00000 -0.00002 -0.00001 0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00003 0.00001 0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00000 0.00000 0.00003 0.00004 0.00003 -0.00003 0.00004 -0.00010 0.00001 0.00001 0.00004 0.00001 -0.00002 -0.00003 0.00001 0.00001 0.00002 0.00002 -0.00001 -0.00001 0.00002 -0.00002 0.00000 -0.00006 -0.00007 -0.00001 -0.00002 0.00001 0.00002 -0.00003 -0.00003 0.00007 0.00005 0.00008 0.00006 -0.00002 0.00006 -0.00003 0.00005 -0.00003 -0.00002 -0.00002 -0.00001 0.00004 0.00002 0.00002 0.00000 -0.00001 0.00002 -0.00002 0.00001 -0.00001 -0.00002 0.00001 -0.00001 0.00002 0.00002 -0.00001 -0.00002 -0.00003 0.00000 -0.00001 0.00002 0.00002 0.00002 0.00010 0.00001 0.00001 0.00008 -0.00000 0.00002 0.00001 0.00003 0.00002 -0.00001 -0.00000 -0.00003 0.00006 0.00007 0.00007 -0.00001 0.00000 -0.00000 -0.00009 -0.00006 -0.00007 -0.00002 0.00001 -0.00000 0.00001 -0.00002 0.00000 -0.00002 -0.00001 0.00000 0.00002 -0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00003 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00003 -0.00002 -0.00003 -0.00001 0.00001 0.00000 0.00000 -0.00000 0.00001 0.00002 -0.00001 -0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00002 0.00000 -0.00002 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00003 0.00008 -0.00004 0.00002 -0.00004 0.00003 -0.00001 0.00004 0.00001 -0.00000 -0.00003 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00002 -0.00001 -0.00002 -0.00007 -0.00010 -0.00000 -0.00003 -0.00000 0.00002 -0.00007 -0.00005 0.00010 0.00008 0.00013 0.00011 -0.00026 -0.00017 -0.00029 -0.00020 -0.00006 -0.00005 -0.00004 -0.00003 0.00006 0.00014 0.00004 0.00012 -0.00001 0.00003 -0.00002 0.00002 0.00000 -0.00001 0.00001 -0.00000 0.00004 0.00002 0.00001 -0.00002 -0.00002 0.00001 -0.00010 -0.00006 -0.00008 -0.00002 -0.00001 0.00001 0.00007 0.00007 0.00001 0.00002 0.00003 0.00003 0.00000 -0.00003 -0.00001 -0.00004 0.00010 0.00012 0.00010 0.00003 0.00005 0.00004 -0.00013 -0.00010 -0.00013 -0.00005 -0.00002 -0.00005 2.61073 2.66329 2.04758 2.73383 2.65504 2.70569 2.73642 2.68787 2.67657 2.57791 2.05247 2.05161 2.62480 3.09858 2.58409 2.05288 2.65960 2.05390 2.05238 2.33730 2.32149 2.32666 2.72145 2.73938 2.09268 2.06774 2.06313 2.06515 2.09190 2.05642 2.12024 2.08856 2.07265 2.09958 2.09863 2.08448 2.02846 2.15769 2.09606 2.10917 2.09362 2.07987 2.10355 2.06976 2.10963 2.08961 2.08641 2.10584 2.01402 2.22698 2.03469 2.08763 2.07689 2.11859 2.09183 2.09981 2.09007 2.16972 2.05151 2.06063 1.87109 1.98829 1.92239 1.88090 1.90118 1.89790 2.06181 2.00147 1.96232 1.98558 1.89482 1.92241 1.87720 1.89369 1.88739 1.91536 1.93996 1.92580 1.90212 1.87805 1.90130 0.09212 -3.01555 -3.11352 0.06200 0.04865 3.13529 -3.02947 0.05717 -0.18672 2.90724 2.92122 -0.26800 -0.45784 1.91946 2.71738 -1.18851 0.15148 -3.02502 -2.94427 0.16241 3.02832 -0.25018 -0.16266 2.84202 -0.01903 3.09918 -3.12599 -0.00778 -0.04312 3.11107 3.06415 -0.06484 -0.08496 3.11220 3.08055 -0.00546 0.05361 3.13885 -2.96677 0.11847 -2.82804 1.37591 -0.76190 0.17525 -1.90399 2.24139 -0.06757 3.13262 3.06111 -0.02188 0.06257 -3.02239 -3.13729 0.06093 1.32765 -2.86627 -0.80274 -1.06575 1.02352 3.08705 2.82317 -1.35470 0.75656 -1.03955 1.06577 -3.10615 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000003 0.000688 0.000207 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.601971e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 2 2 3 3 4 4 5 5 6 8 8 9 9 12 12 13 17 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 29 19 23 20 21 22 24 25 26 1.3815 1.4094 1.0835 1.4467 1.405 1.4318 1.448 1.4224 1.4164 1.3642 1.0861 1.0857 1.389 1.6397 1.3674 1.0863 1.4074 1.0869 1.0861 1.2368 1.2285 1.2312 1.4401 1.4496 1.1074 1.0942 1.0918 1.0928 1.107 1.0882 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 3 3 13 4 4 12 9 9 13 8 8 12 8 8 8 27 27 28 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 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 29 28 29 29 19 23 23 20 21 22 21 22 22 24 25 26 25 26 26 121.4797 119.6667 118.7541 120.2971 120.2436 119.4311 116.2223 123.6254 120.0962 120.8457 119.9556 119.169 120.5246 118.5886 120.8729 119.7265 119.5422 120.6553 115.3941 127.5959 116.5795 119.6118 118.9977 121.3864 119.8533 120.3102 119.7517 124.3155 117.5435 118.0654 107.2054 113.922 110.1406 107.7695 108.9288 108.7435 118.1317 114.6762 112.4306 113.7649 108.5652 110.1476 107.555 108.4998 108.1389 109.7413 111.1522 110.3401 108.9824 107.605 108.9379 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 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 3 13 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 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 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 29 27 28 29 13 15 13 15 8 16 8 16 20 21 22 20 21 22 24 25 26 24 25 5.2821 -172.7726 -178.3913 3.554 2.7876 179.6378 -173.5717 3.2785 -10.7039 166.5683 167.3665 -15.3613 -26.2174 109.9865 155.7111 -68.085 8.6825 -173.3179 -168.6922 9.3073 173.5067 -14.3425 -9.3217 162.829 -1.0897 177.5683 -179.1047 -0.4467 -2.4711 178.252 175.562 -3.7149 -4.8705 178.315 176.5024 -0.3121 3.073 179.8421 -169.9775 6.7916 -162.03 78.8348 -43.6528 10.0407 -109.0945 128.4179 -3.872 179.4851 175.3871 -1.2558 3.585 -173.1686 -179.7532 3.4933 76.0629 -164.2316 -45.9997 -61.0647 58.6409 176.8727 161.763 -77.6129 43.3554 -59.5591 61.0651 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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. 29 1 No pseudopotential on this center. 29 29 29 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.9461 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/rA:29nC3C3C3C3C3C3HC3C3HHC3C3HHHB4NCHHHCHHHHHH/rB:s1;s2;s3;s4;s1s5;s1;s3;s4;s5;s6;s9;s8s12;s9;s12;s13;s8;s2;s18;s19;s19;s19;s18;s23;s23;s23;s17;s17;s17;/rC:1.1189,1.801,.236;.8343,.4687,.111;-.4899,-.0485,-.0133;-1.5262,.9401,-.0134;-1.2133,2.3167,.1125;.0776,2.7462,.2376;2.1443,2.1394,.3338;-.8087,-1.4513,-.1325;-2.8774,.5362,-.1385;-2.029,3.0324,.1086;.3079,3.8001,.3353;-3.1793,-.7899,-.2577;-2.1513,-1.7551,-.2527;-3.6541,1.2936,-.1375;-4.212,-1.1083,-.3551;-2.428,-2.8,-.3464;.2479,-2.692,-.1122;1.9722,-.4682,.1144;2.9264,-.2379,-1.0007;3.4472,.7074,-.8576;3.6402,-1.0611,-1.0143;2.3633,-.2214,-1.9317;2.6415,-.5476,1.4381;3.3794,-1.3485,1.4049;3.1215,.4044,1.6606;1.8845,-.7755,2.1852;-.3184,-3.7496,-.2922;.8458,-2.736,.9656;1.0929,-2.5738,-1.0157; 0.000000 1.368092 0.000000 2.463894 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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 29 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 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|29 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10432 0.88473 0.22696 0.23381 0.18488 0.74580 0.51515 0.51912 0.46158 0.44682 0.24776 0.17027 0.40930 0.01802 0.07994 -0.10189 0.07573 0.00420 0.00447 0.00998 0.01938 0.01686 1.10455 0.88473 0.21913 0.23040 0.17197 0.76258 0.51438 0.52405 0.43624 0.39607 0.10218 0.11342 0.34978 0.21228 0.02567 -0.00922 -0.05463 0.00646 0.01380 0.01382 0.03355 0.03049 1.10446 0.88488 0.22215 0.23201 0.17299 0.75655 0.51827 0.53456 0.44676 0.43421 0.20249 0.20718 0.38082 0.00863 -0.05471 -0.17030 0.02531 0.00429 0.00821 0.00959 0.02066 0.02535 1.10443 0.88485 0.23368 0.23206 0.16728 0.76061 0.53410 0.53194 0.43672 0.37448 0.18624 0.15858 0.34575 -0.23810 -0.10916 -0.12643 -0.03085 0.00489 0.01162 0.01113 0.02332 0.02258 1.10437 0.88471 0.23634 0.22744 0.17817 0.75122 0.52152 0.51881 0.44786 0.45183 0.20959 0.19780 0.38467 -0.01456 0.04273 0.00837 0.02403 0.00462 0.00767 0.00753 0.01658 0.02197 1.10440 0.88469 0.24115 0.22671 0.17197 0.75362 0.53427 0.51392 0.43582 0.43002 0.16225 0.24872 0.37464 0.29259 0.05941 0.06460 0.01669 0.00409 0.01366 0.00441 0.02130 0.01770 0.27382 0.49201 0.06828 -0.01124 0.01351 0.00537 0.00691 1.10470 0.88467 0.23834 0.22630 0.14404 0.76914 0.54476 0.53143 0.37410 0.52193 0.20307 0.17820 0.30905 0.07534 -0.12022 -0.29384 -0.04700 0.00482 0.00995 0.00844 0.02223 0.01336 1.10435 0.88472 0.22477 0.23870 0.17973 0.75023 0.51347 0.52524 0.45164 0.44056 0.21214 0.19917 0.39166 0.11766 0.05399 0.00768 0.04589 0.00414 0.00618 0.00883 0.01590 0.02301 0.27306 0.49880 0.06452 -0.01618 0.01012 0.00834 0.00638 0.27328 0.50071 0.04605 -0.04069 0.00464 0.01358 0.00633 1.10442 0.88466 0.22707 0.24339 0.16796 0.75611 0.51489 0.53710 0.42766 0.44088 0.24395 0.16034 0.37168 0.20830 0.06398 0.09053 0.02728 0.00380 0.00458 0.01309 0.02076 0.01870 1.10443 0.88470 0.23636 0.22652 0.17396 0.75503 0.52481 0.51689 0.43892 0.45199 0.17623 0.24538 0.38600 -0.01797 0.08381 0.11400 0.03982 0.00418 0.00925 0.00419 0.02062 0.02081 0.27318 0.49877 0.06666 -0.01663 0.00950 0.00880 0.00660 0.27347 0.50171 0.05144 -0.03868 0.01280 0.00530 0.00616 0.27438 0.48780 0.06833 -0.03919 0.00459 0.01414 0.00591 1.13185 0.85519 0.17022 0.15854 0.16701 0.59383 0.37254 0.35497 0.37026 0.25240 0.20609 0.17361 0.24029 0.15096 0.00751 0.04147 0.02351 0.01048 0.01630 0.00896 0.00657 0.02228 1.09529 0.89605 0.23598 0.30572 0.25581 0.83844 0.55710 0.67640 0.59405 0.67651 0.30744 0.49050 0.39957 -0.43892 -0.10514 -0.01792 -0.07672 0.00951 0.00694 0.00446 0.00529 0.00923 1.10436 0.88492 0.19797 0.21994 0.21815 0.73855 0.48354 0.52136 0.51643 0.48379 0.21798 0.34002 0.31124 0.04575 -0.02339 0.01534 -0.01775 0.01460 0.01328 0.00756 0.00952 0.02379 0.27198 0.48684 0.10275 0.00874 0.00544 0.00913 0.00624 0.27315 0.48132 0.05481 -0.00251 0.00641 0.01011 0.00463 0.27328 0.47761 0.05429 -0.00008 0.00359 0.00578 0.01200 1.10439 0.88488 0.22830 0.21795 0.18787 0.74247 0.53467 0.51659 0.46622 0.47604 0.37890 0.30621 0.18805 0.10602 0.01219 0.04325 -0.02217 0.01904 0.01120 0.01973 0.00613 0.01193 0.27377 0.47808 0.05368 -0.00245 0.00731 0.01071 0.00312 0.27204 0.49055 0.09883 -0.00063 0.00592 0.00805 0.00634 0.27316 0.46231 0.05476 0.03613 0.01233 0.00575 0.00435 0.26000 0.54284 0.35538 -0.03872 0.00371 0.00522 0.00286 0.26034 0.54052 0.33925 -0.01436 0.00489 0.00287 0.00475 0.25864 0.53663 0.33884 -0.01153 0.00394 0.00262 0.00554 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 C C C C C C H C C H H C C H H H B N C H H H C H H H H H H -0.277188 -0.081692 0.025643 0.480309 -0.233263 -0.576628 0.151346 0.297208 -0.399671 0.154948 0.196097 -0.531111 -0.399911 0.153123 0.187803 0.184038 -0.334836 0.274443 -0.326957 0.108887 0.172069 0.173530 -0.439845 0.175770 0.118905 0.151214 -0.131299 -0.138248 -0.134685 -1.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 46 47 48 49 50 51 52 53 54 55 O O O O O V V V V V -0.279334 -0.263941 -0.256631 -0.232816 -0.201140 0.073073 0.080922 0.082874 0.086623 0.096634 1.017623 0.869540 1.069671 1.266765 1.312459 0.139364 0.285651 0.980762 0.148624 0.127965 5.434237885599D+02 0.9482 9.1367 2.4564 9.5085 -91.2837 -122.5010 -98.2542 2.4661 0.0203 -8.2407 12.7292 -18.4880 5.7588 2.4661 0.0203 -8.2407 13.8304 127.2927 3.6101 -6.6004 11.4036 -0.0484 9.0334 12.2797 18.9279 -3.8717 -2074.8544 -1930.8580 -325.9883 -15.9302 -5.1731 16.2676 -54.7525 25.8118 9.8217 -611.6477 -429.6572 -370.9813 -1.6007 5.3334 1.1221 0 -545.9258862 5.449E-9 1.217E-5 9.4638696,-13.7453858,4.2815162,1.8335184,0.0150634,-6.126768 C01 [X(C12H15B1N1)] 0.3487232 3.6617374 1.025208 0.000001066 0.000005175 0.000000346 -0.000001054 -0.000019389 0.000005290 0.000015987 0.000014683 0.000003551 0.000016129 0.000013554 0.000001409 0.000003835 0.000004486 0.000002598 0.000027748 0.000001217 -0.000001646 0.000012640 -0.000010575 -0.000006789 -0.000019715 -0.000013359 0.000000771 -0.000000744 0.000008767 0.000006469 0.000018758 0.000012816 0.000006188 0.000022652 -0.000001133 -0.000001193 -0.000006539 0.000027295 0.000012414 0.000002215 0.000015417 0.000004694 0.000010095 0.000023173 0.000010676 -0.000004909 0.000025325 0.000011063 -0.000014986 0.000013559 0.000007103 -0.000036409 0.000011491 0.000005149 0.000005238 -0.000002611 -0.000008462 0.000003465 -0.000014121 -0.000001165 0.000002917 -0.000024063 -0.000011921 -0.000006714 -0.000024564 -0.000009433 -0.000005636 -0.000017068 -0.000009502 0.000002666 -0.000009331 -0.000012951 -0.000007688 -0.000015723 -0.000007792 0.000001935 -0.000011962 -0.000008232 -0.000002119 -0.000003679 0.000002287 -0.000020814 0.000004178 0.000006590 -0.000014940 -0.000007948 -0.000003838 -0.000005076 -0.000005610 -0.000003674 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/rA:29nC3C3C3C3C3C3HC3C3HHC3C3HHHB4NCHHHCHHHHHH/rB:s1;s2;s3;s4;s1s5;s1;s3;s4;s5;s6;s9;s8s12;s9;s12;s13;s8;s2;s18;s19;s19;s19;s18;s23;s23;s23;s17;s17;s17;/rC:1.1224,1.8622,-.3303;.918,.5134,-.1124;-.4253,-.0172,-.0291;-1.4817,.9457,.0547;-1.2213,2.3319,-.1291;.0474,2.7729,-.3676;2.1325,2.2444,-.417;-.734,-1.4308,-.0846;-2.8126,.5174,.2817;-2.056,3.0261,-.0975;.2446,3.8272,-.5353;-3.0866,-.8194,.3688;-2.0626,-1.7601,.1517;-3.5977,1.2629,.3712;-4.1024,-1.1604,.5511;-2.3335,-2.8113,.1159;.2507,-2.6518,-.5623;2.013,-.3478,.0708;3.2748,.0242,-.5152;3.8051,.824,.0376;3.9256,-.8553,-.5282;3.1283,.3539,-1.5456;2.1591,-.8629,1.4179;2.8035,-1.7454,1.4077;2.6003,-.1025,2.0906;1.1919,-1.1661,1.8138;-.4694,-3.6254,-.8139;1.0647,-2.9979,.2903;.8594,-2.3308,-1.5832; Gaussian 16 GINC-IRENE4389 PENASFRA h_naphthalene_hydride AS64L-G16RevC.02 RwB97XD GenECP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/GenECPFreq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.9461 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/rA:29nC3C3C3C3C3C3HC3C3HHC3C3HHHB4NCHHHCHHHHHH/rB:s1;s2;s3;s4;s1s5;s1;s3;s4;s5;s6;s9;s8s12;s9;s12;s13;s8;s2;s18;s19;s19;s19;s18;s23;s23;s23;s17;s17;s17;/rC:1.1224,1.8622,-.3303;.918,.5134,-.1124;-.4253,-.0172,-.0291;-1.4817,.9457,.0547;-1.2213,2.3319,-.1291;.0474,2.7729,-.3676;2.1325,2.2444,-.417;-.734,-1.4308,-.0846;-2.8126,.5174,.2817;-2.056,3.0261,-.0975;.2446,3.8272,-.5353;-3.0866,-.8194,.3688;-2.0626,-1.7601,.1517;-3.5977,1.2629,.3712;-4.1024,-1.1604,.5511;-2.3335,-2.8113,.1159;.2507,-2.6518,-.5623;2.013,-.3478,.0708;3.2748,.0242,-.5152;3.8051,.824,.0376;3.9256,-.8553,-.5282;3.1283,.3539,-1.5456;2.1591,-.8629,1.4179;2.8035,-1.7454,1.4077;2.6003,-.1025,2.0906;1.1919,-1.1661,1.8138;-.4694,-3.6254,-.8139;1.0647,-2.9979,.2903;.8594,-2.3308,-1.5832; h_naphthalene_hydride Redundant internal coordinates found in file. (old form). Charge = -1 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 2 2 3 3 4 4 5 5 6 8 8 9 9 12 12 13 17 17 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 29 19 23 20 21 22 24 25 26 1.3815 1.4094 1.0835 1.4467 1.405 1.4318 1.448 1.4224 1.4164 1.3642 1.0861 1.0857 1.389 1.6397 1.3674 1.0863 1.4074 1.0869 1.0861 1.2368 1.2285 1.2312 1.4401 1.4496 1.1074 1.0942 1.0918 1.0928 1.107 1.0882 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 3 3 13 4 4 12 9 9 13 8 8 12 8 8 8 27 27 28 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 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 29 28 29 29 19 23 23 20 21 22 21 22 22 24 25 26 25 26 26 121.4797 119.6667 118.7541 120.2971 120.2436 119.4311 116.2223 123.6254 120.0962 120.8457 119.9556 119.169 120.5246 118.5886 120.8729 119.7265 119.5422 120.6553 115.3941 127.5959 116.5795 119.6118 118.9977 121.3864 119.8533 120.3102 119.7517 124.3155 117.5435 118.0654 107.2054 113.922 110.1406 107.7695 108.9288 108.7435 118.1317 114.6762 112.4306 113.7649 108.5652 110.1476 107.555 108.4998 108.1389 109.7413 111.1522 110.3401 108.9824 107.605 108.9379 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 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 3 13 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 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 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 29 27 28 29 13 15 13 15 8 16 8 16 20 21 22 20 21 22 24 25 26 24 25 26 5.2821 -172.7726 -178.3913 3.554 2.7876 179.6378 -173.5717 3.2785 -10.7039 166.5683 167.3665 -15.3613 -26.2174 109.9865 155.7111 -68.085 8.6825 -173.3179 -168.6922 9.3073 173.5067 -14.3425 -9.3217 162.829 -1.0897 177.5683 -179.1047 -0.4467 -2.4711 178.252 175.562 -3.7149 -4.8705 178.315 176.5024 -0.3121 3.073 179.8421 -169.9775 6.7916 -162.03 78.8348 -43.6528 10.0407 -109.0945 128.4179 -3.872 179.4851 175.3871 -1.2558 3.585 -173.1686 -179.7532 3.4933 76.0629 -164.2316 -45.9997 -61.0647 58.6409 176.8727 161.763 -77.6129 43.3554 -59.5591 61.0651 -177.9667 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00416 0.00529 0.00674 0.00948 0.01035 0.01466 0.01511 0.01675 0.01716 0.01870 0.02058 0.02183 0.02338 0.02446 0.02556 0.02662 0.02678 0.02874 0.02974 0.04768 0.04795 0.05952 0.06167 0.06282 0.06353 0.06771 0.09966 0.10946 0.11250 0.11877 0.11885 0.12253 0.12317 0.12376 0.12862 0.13289 0.13461 0.15832 0.16602 0.17146 0.17428 0.17739 0.18148 0.18285 0.18741 0.19121 0.19300 0.19452 0.19864 0.20177 0.20420 0.21316 0.22735 0.23458 0.27273 0.27476 0.29987 0.30012 0.31386 0.33577 0.33606 0.34078 0.34379 0.35354 0.35489 0.35534 0.35685 0.35784 0.35923 0.36578 0.38731 0.39215 0.39987 0.40833 0.43222 0.44277 0.47798 0.51305 0.51934 0.52311 0.66727 Angle between quadratic step and forces= 64.98 degrees. 1 2 0.00023841 0.00000003 0.00000002 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 2.61073 2.66330 2.04758 2.73385 2.65505 2.70569 2.73640 2.68787 2.67656 2.57790 2.05247 2.05161 2.62482 3.09862 2.58410 2.05288 2.65959 2.05390 2.05237 2.33731 2.32149 2.32663 2.72147 2.73941 2.09268 2.06774 2.06312 2.06515 2.09190 2.05641 2.12022 2.08858 2.07265 2.09958 2.09865 2.08447 2.02846 2.15767 2.09607 2.10916 2.09362 2.07989 2.10355 2.06976 2.10963 2.08962 2.08640 2.10583 2.01401 2.22697 2.03470 2.08762 2.07690 2.11859 2.09183 2.09981 2.09006 2.16971 2.05152 2.06063 1.87109 1.98831 1.92232 1.88093 1.90117 1.89793 2.06179 2.00148 1.96228 1.98557 1.89482 1.92244 1.87719 1.89368 1.88738 1.91535 1.93997 1.92580 1.90210 1.87806 1.90133 0.09219 -3.01545 -3.11352 0.06203 0.04865 3.13527 -3.02940 0.05722 -0.18682 2.90716 2.92110 -0.26810 -0.45758 1.91963 2.71767 -1.18831 0.15154 -3.02497 -2.94423 0.16244 3.02826 -0.25032 -0.16270 2.84190 -0.01902 3.09915 -3.12597 -0.00780 -0.04313 3.11108 3.06414 -0.06484 -0.08501 3.11218 3.08055 -0.00545 0.05363 3.13884 -2.96667 0.11854 -2.82796 1.37593 -0.76188 0.17524 -1.90406 2.24131 -0.06758 3.13261 3.06108 -0.02192 0.06257 -3.02236 -3.13729 0.06097 1.32755 -2.86638 -0.80285 -1.06578 1.02348 3.08701 2.82330 -1.35460 0.75669 -1.03950 1.06579 -3.10610 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -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 0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00004 0.00001 -0.00005 -0.00001 0.00000 0.00005 -0.00002 0.00003 0.00002 -0.00000 -0.00000 -0.00003 -0.00007 -0.00002 -0.00000 0.00002 -0.00000 0.00000 -0.00001 0.00002 0.00004 -0.00002 -0.00003 -0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00001 0.00003 -0.00003 0.00001 -0.00000 -0.00002 0.00002 -0.00000 0.00003 -0.00002 0.00002 0.00000 -0.00003 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00002 0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00011 -0.00006 0.00004 -0.00009 0.00004 -0.00001 0.00005 0.00001 -0.00001 -0.00004 0.00001 0.00001 0.00001 0.00002 -0.00001 0.00001 0.00003 -0.00001 -0.00004 -0.00009 -0.00012 0.00000 -0.00003 -0.00000 0.00003 -0.00010 -0.00006 0.00013 0.00010 0.00015 0.00013 -0.00032 -0.00020 -0.00035 -0.00023 -0.00007 -0.00005 -0.00004 -0.00002 0.00005 0.00012 0.00002 0.00010 -0.00002 0.00003 -0.00004 0.00001 0.00001 -0.00003 0.00004 -0.00000 0.00006 0.00003 0.00001 -0.00002 -0.00001 0.00001 -0.00008 -0.00006 -0.00003 0.00004 0.00008 0.00005 0.00012 0.00016 -0.00001 0.00001 0.00003 0.00005 0.00001 -0.00001 -0.00001 -0.00003 0.00016 0.00018 0.00016 0.00006 0.00008 0.00007 -0.00016 -0.00011 -0.00016 -0.00005 -0.00000 -0.00005 0.00002 -0.00004 0.00001 -0.00005 -0.00001 0.00000 0.00005 -0.00002 0.00003 0.00002 -0.00000 -0.00000 -0.00003 -0.00007 -0.00002 -0.00000 0.00002 -0.00000 0.00000 -0.00001 0.00002 0.00004 -0.00002 -0.00003 -0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00001 0.00003 -0.00003 0.00001 -0.00000 -0.00002 0.00002 -0.00000 0.00003 -0.00002 0.00002 0.00000 -0.00003 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00002 0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00011 -0.00006 0.00004 -0.00009 0.00004 -0.00001 0.00005 0.00001 -0.00001 -0.00004 0.00001 0.00001 0.00001 0.00002 -0.00001 0.00001 0.00003 -0.00001 -0.00004 -0.00009 -0.00012 0.00000 -0.00003 -0.00000 0.00003 -0.00010 -0.00006 0.00013 0.00010 0.00015 0.00013 -0.00032 -0.00020 -0.00035 -0.00023 -0.00007 -0.00005 -0.00004 -0.00002 0.00005 0.00012 0.00002 0.00010 -0.00002 0.00003 -0.00004 0.00001 0.00001 -0.00003 0.00004 -0.00000 0.00006 0.00003 0.00001 -0.00002 -0.00001 0.00001 -0.00008 -0.00006 -0.00003 0.00004 0.00008 0.00005 0.00012 0.00016 -0.00001 0.00001 0.00003 0.00005 0.00001 -0.00001 -0.00001 -0.00003 0.00016 0.00018 0.00016 0.00006 0.00008 0.00007 -0.00016 -0.00011 -0.00016 -0.00005 -0.00000 -0.00005 2.61075 2.66327 2.04759 2.73380 2.65504 2.70569 2.73644 2.68785 2.67659 2.57793 2.05247 2.05160 2.62478 3.09855 2.58407 2.05288 2.65961 2.05390 2.05238 2.33730 2.32150 2.32667 2.72145 2.73937 2.09267 2.06774 2.06313 2.06514 2.09189 2.05643 2.12025 2.08855 2.07266 2.09958 2.09862 2.08449 2.02846 2.15770 2.09605 2.10918 2.09362 2.07987 2.10354 2.06977 2.10963 2.08960 2.08641 2.10585 2.01402 2.22696 2.03470 2.08763 2.07688 2.11860 2.09182 2.09982 2.09006 2.16973 2.05151 2.06063 1.87110 1.98831 1.92242 1.88087 1.90121 1.89784 2.06183 2.00147 1.96234 1.98558 1.89481 1.92240 1.87720 1.89369 1.88739 1.91537 1.93996 1.92581 1.90214 1.87805 1.90128 0.09210 -3.01557 -3.11351 0.06200 0.04865 3.13530 -3.02949 0.05716 -0.18669 2.90727 2.92125 -0.26798 -0.45790 1.91942 2.71732 -1.18854 0.15147 -3.02501 -2.94428 0.16242 3.02831 -0.25020 -0.16267 2.84200 -0.01904 3.09918 -3.12601 -0.00779 -0.04311 3.11106 3.06417 -0.06484 -0.08495 3.11221 3.08056 -0.00547 0.05362 3.13885 -2.96675 0.11848 -2.82799 1.37596 -0.76180 0.17529 -1.90394 2.24148 -0.06759 3.13262 3.06112 -0.02187 0.06258 -3.02238 -3.13730 0.06094 1.32770 -2.86620 -0.80268 -1.06572 1.02356 3.08708 2.82313 -1.35471 0.75653 -1.03955 1.06579 -3.10616 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000003 0.000793 0.000238 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.778738e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 2 2 3 3 4 4 5 5 6 8 8 9 9 12 12 13 17 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 29 19 23 20 21 22 24 25 26 1.3815 1.4094 1.0835 1.4467 1.405 1.4318 1.448 1.4224 1.4164 1.3642 1.0861 1.0857 1.389 1.6397 1.3674 1.0863 1.4074 1.0869 1.0861 1.2368 1.2285 1.2312 1.4401 1.4496 1.1074 1.0942 1.0918 1.0928 1.107 1.0882 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 3 3 13 4 4 12 9 9 13 8 8 12 8 8 8 27 27 28 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 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 29 28 29 29 19 23 23 20 21 22 21 22 22 24 25 26 25 26 26 121.4797 119.6667 118.7541 120.2971 120.2436 119.4311 116.2223 123.6254 120.0962 120.8457 119.9556 119.169 120.5246 118.5886 120.8729 119.7265 119.5422 120.6553 115.3941 127.5959 116.5795 119.6118 118.9977 121.3864 119.8533 120.3102 119.7517 124.3155 117.5435 118.0654 107.2054 113.922 110.1406 107.7695 108.9288 108.7435 118.1317 114.6762 112.4306 113.7649 108.5652 110.1476 107.555 108.4998 108.1389 109.7413 111.1522 110.3401 108.9824 107.605 108.9379 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 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 3 13 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 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 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 29 27 28 29 13 15 13 15 8 16 8 16 20 21 22 20 21 22 24 25 26 24 25 5.2821 -172.7726 -178.3913 3.554 2.7876 179.6378 -173.5717 3.2785 -10.7039 166.5683 167.3665 -15.3613 -26.2174 109.9865 155.7111 -68.085 8.6825 -173.3179 -168.6922 9.3073 173.5067 -14.3425 -9.3217 162.829 -1.0897 177.5683 -179.1047 -0.4467 -2.4711 178.252 175.562 -3.7149 -4.8705 178.315 176.5024 -0.3121 3.073 179.8421 -169.9775 6.7916 -162.03 78.8348 -43.6528 10.0407 -109.0945 128.4179 -3.872 179.4851 175.3871 -1.2558 3.585 -173.1686 -179.7532 3.4933 76.0629 -164.2316 -45.9997 -61.0647 58.6409 176.8727 161.763 -77.6129 43.3554 -59.5591 61.0651 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1.381537 0.000000 2.453188 1.446690 0.000000 2.787386 2.444055 1.431787 0.000000 2.398735 2.807824 2.482234 1.422361 0.000000 1.409359 2.434841 2.849958 2.419731 1.364168 0.000000 1.083534 2.136475 3.436273 3.869377 3.367322 2.151639 0.000000 3.788227 2.551438 1.448039 2.495223 3.794355 4.285044 4.672821 0.000000 4.203188 3.751335 2.466039 1.416374 2.448060 3.699715 5.284399 2.872316 0.000000 3.392752 3.893418 3.453302 2.163620 1.086121 2.135694 4.272786 4.648877 2.647599 0.000000 2.161903 3.407931 3.935001 3.410491 2.133047 1.085664 2.466497 5.367282 4.579109 2.475050 0.000000 5.039425 4.247951 2.807953 2.406255 3.695671 4.823793 6.102843 2.472684 1.367446 4.008497 5.788410 0.000000 4.847424 3.757965 2.398164 2.769141 4.186987 5.026880 5.827428 1.388993 2.401389 4.792740 6.083850 1.407396 0.000000 4.809357 4.602919 3.444205 2.162878 2.653281 4.013975 5.866833 3.957821 1.086335 2.388580 4.707433 2.144144 3.397571 0.000000 6.100125 5.333518 3.894189 3.398535 4.578123 5.790969 7.169721 3.438512 2.133392 4.704836 6.704678 1.086875 2.163383 2.481850 0.000000 5.829517 4.655887 3.386595 3.852760 5.267685 6.089711 6.766780 2.122267 3.367075 5.847872 7.151200 2.144433 1.086070 4.273440 2.458450 0.000000 4.603255 3.265878 2.771758 4.040270 5.214528 5.431960 5.247440 1.639717 4.487765 6.146194 6.479081 3.919490 2.579944 5.568333 4.734309 2.676439 0.000000 2.416190 1.404993 2.462610 3.726369 4.204855 3.714022 2.640410 2.956873 4.907009 5.288434 4.574381 5.130027 4.314070 5.844954 6.187814 4.996222 2.968990 0.000000 2.836437 2.440502 3.732157 4.878353 5.068471 4.241830 2.498760 4.286421 6.159103 6.132140 4.862674 6.477758 5.667126 7.039238 7.547450 6.315940 4.038393 1.440138 0.000000 2.900025 2.907594 4.313710 5.288191 5.250336 4.252366 2.240939 5.069753 6.629223 6.262540 4.693071 7.092675 6.412459 7.423218 8.168832 7.134602 5.007431 2.141425 1.107401 0.000000 3.909247 3.330456 4.458966 5.729097 6.066979 5.313200 3.582718 4.715985 6.924140 7.143561 5.956188 7.069509 6.094227 7.867375 8.106036 6.589166 4.090696 2.067531 1.094199 1.776110 0.000000 2.788490 2.639124 3.881478 4.915648 4.983769 4.090363 2.416467 4.498617 6.217717 6.009545 4.626074 6.608141 5.856229 7.052596 7.679385 6.527647 4.275746 2.085436 1.091757 1.784800 1.770032 0.000000 3.399559 2.403344 3.080264 4.287671 4.901684 4.567914 3.608744 3.309096 5.283300 5.931867 5.429287 5.349753 4.497826 6.225303 6.328217 5.066971 3.280738 1.449632 2.401788 2.731276 2.628321 3.346987 0.000000 4.343029 3.311806 3.934057 5.237904 5.931721 5.582375 4.438330 3.852343 6.158648 6.974792 6.432545 6.052353 5.025618 7.148401 6.983456 5.403126 3.349576 2.089475 2.655424 3.079263 2.408168 3.637977 1.092828 0.000000 3.450397 2.839491 3.695234 4.680384 5.045592 4.563775 3.466307 4.196877 5.740679 6.021347 5.280865 5.984954 5.315001 6.575350 6.958148 5.964789 4.365483 2.117772 2.694677 2.554346 3.030096 3.702609 1.106983 1.790722 0.000000 3.711235 2.570267 2.707768 3.834360 4.672772 4.645923 4.182562 2.717249 4.606256 5.637098 5.599076 4.529258 3.702298 5.560704 5.442850 4.244705 2.956192 2.093389 3.343647 3.734200 3.613199 4.164895 1.088207 1.760067 1.786481 0.000000 5.734268 4.421154 3.692905 4.761767 6.043480 6.434624 6.432957 2.327719 4.884090 6.875602 7.491955 4.015298 2.636306 5.923402 4.597693 2.236591 1.236849 4.205687 5.237199 6.228416 5.203032 5.414249 4.418313 4.379780 5.501848 3.963982 0.000000 4.899877 3.537283 3.347626 4.700090 5.814416 5.896518 5.396520 2.414839 5.233566 6.795371 6.923572 4.688812 3.366110 6.316483 5.490277 3.407704 1.228478 2.823208 3.829701 4.709573 3.666850 4.343235 2.650928 2.416853 3.739320 2.385922 1.991579 0.000000 4.384070 3.202470 3.068984 4.347289 5.308861 5.308879 4.890136 2.365329 5.007375 6.277219 6.276716 4.654677 3.445814 6.049790 5.526750 3.648621 1.231198 2.828175 3.538477 4.610451 3.562549 3.515245 3.584735 3.614974 4.636031 3.606501 2.008386 1.999259 0.000000 1.0102697 0.6880613 0.4463608 1 -545.925886197 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111111 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 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 1.99D-14 1.11D-09 XBig12= 1.23D+02 4.11D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 1.99D-14 1.11D-09 XBig12= 1.26D+01 4.02D-01. 87 vectors produced by pass 2 Test12= 1.99D-14 1.11D-09 XBig12= 3.43D-01 1.04D-01. 87 vectors produced by pass 3 Test12= 1.99D-14 1.11D-09 XBig12= 4.67D-03 8.59D-03. 87 vectors produced by pass 4 Test12= 1.99D-14 1.11D-09 XBig12= 4.31D-05 7.05D-04. 87 vectors produced by pass 5 Test12= 1.99D-14 1.11D-09 XBig12= 3.10D-07 4.54D-05. 87 vectors produced by pass 6 Test12= 1.99D-14 1.11D-09 XBig12= 2.16D-09 4.05D-06. 40 vectors produced by pass 7 Test12= 1.99D-14 1.11D-09 XBig12= 1.42D-11 2.77D-07. 3 vectors produced by pass 8 Test12= 1.99D-14 1.11D-09 XBig12= 9.12D-14 1.94D-08. 2 vectors produced by pass 9 Test12= 1.99D-14 1.11D-09 XBig12= 5.92D-16 2.12D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 654 with 90 vectors. Isotropic polarizability for W= 0.000000 215.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. alpha 46 47 48 49 50 51 52 53 54 55 O O O O O V V V V V -0.279334 -0.263941 -0.256631 -0.232816 -0.201140 0.073073 0.080922 0.082874 0.086623 0.096634 1.017623 0.869540 1.069671 1.266765 1.312459 0.139364 0.285652 0.980762 0.148624 0.127965 5.434237886612D+02 PT30795.900S 2024-02-13T11:25:52.000 -10.23590 -10.23122 -10.22907 -10.22554 -10.22475 -10.22193 -10.20417 -10.19876 -6.66960 -0.98979 -0.90834 -0.85929 -0.80515 -0.78038 -0.75856 -0.75171 -0.69365 -0.64696 -0.64383 -0.60318 -0.55030 -0.53940 -0.52794 -0.50414 -0.49903 -0.49047 -0.47387 -0.45502 -0.43629 -0.43271 -0.42681 -0.41736 -0.41393 -0.40014 -0.39951 -0.38245 -0.35799 -0.34914 -0.31707 -0.28208 -0.27933 -0.26394 -0.25663 -0.23282 -0.20114 0.07307 0.08092 0.08287 0.08662 0.09663 0.09959 0.10479 0.10504 0.11536 0.11891 0.12276 0.13031 0.13357 0.14016 0.14375 0.14599 0.14799 0.15897 0.17272 0.17479 0.17969 0.18512 0.18617 0.19499 0.20063 0.20118 0.20457 0.20775 0.21059 0.21275 0.21389 0.22221 0.22304 0.22685 0.22945 0.23304 0.23500 0.24285 0.24411 0.24770 0.25304 0.25913 0.26114 0.26285 0.26642 0.27174 0.27348 0.27858 0.28598 0.28839 0.28979 0.29691 0.30436 0.31082 0.31502 0.31732 0.32441 0.32763 0.32896 0.33406 0.33810 0.34466 0.34897 0.35513 0.36073 0.36406 0.36642 0.37228 0.37406 0.37696 0.38643 0.39020 0.39452 0.39594 0.40811 0.41038 0.41167 0.41871 0.42398 0.42821 0.43289 0.43356 0.44382 0.44540 0.45042 0.45202 0.46054 0.46385 0.47048 0.47496 0.48372 0.49030 0.50462 0.51288 0.51915 0.53464 0.54252 0.56020 0.57271 0.60153 0.61891 0.63284 0.64731 0.65738 0.66241 0.67318 0.67893 0.69095 0.69750 0.70063 0.70842 0.71451 0.71944 0.73220 0.73790 0.74085 0.75240 0.75985 0.76035 0.76668 0.77573 0.78457 0.78994 0.79461 0.79885 0.80408 0.81451 0.82103 0.82325 0.83494 0.84283 0.85038 0.85998 0.86714 0.87211 0.88381 0.88706 0.89524 0.91194 0.91559 0.92447 0.93095 0.93445 0.94045 0.94740 0.94846 0.97765 0.98211 0.98830 0.99913 1.00543 1.01070 1.03707 1.04083 1.05309 1.05705 1.06863 1.07860 1.08526 1.08739 1.10029 1.10649 1.11747 1.14227 1.15522 1.16689 1.17224 1.19214 1.20814 1.22150 1.22957 1.23993 1.25253 1.26197 1.27289 1.28958 1.30557 1.34193 1.36507 1.37201 1.41285 1.43785 1.45477 1.46531 1.47589 1.49900 1.52828 1.54945 1.55346 1.58049 1.59454 1.61167 1.62543 1.64589 1.64862 1.65820 1.66728 1.66995 1.68850 1.69503 1.70437 1.71275 1.72262 1.73246 1.74848 1.75253 1.76221 1.76903 1.77535 1.79498 1.81336 1.82256 1.83985 1.86212 1.86648 1.87639 1.88167 1.89044 1.89393 1.90232 1.90518 1.92045 1.92605 1.96090 1.97918 1.99475 2.01123 2.02196 2.03555 2.04527 2.05289 2.06905 2.09042 2.10172 2.10212 2.10653 2.12254 2.13866 2.14738 2.15963 2.17256 2.19156 2.19555 2.22188 2.23034 2.24575 2.27113 2.28709 2.30829 2.31380 2.32260 2.33019 2.34687 2.36406 2.36561 2.37461 2.39251 2.40370 2.44809 2.45987 2.48158 2.52200 2.55534 2.59569 2.60207 2.61285 2.62392 2.63015 2.65356 2.67014 2.67426 2.70219 2.71547 2.72428 2.75899 2.76893 2.79690 2.81890 2.83401 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1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|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|29 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10432 0.88473 0.22696 0.23381 0.18488 0.74580 0.51515 0.51912 0.46158 0.44682 0.24776 0.17027 0.40930 0.01802 0.07994 -0.10189 0.07573 0.00420 0.00447 0.00998 0.01938 0.01686 1.10455 0.88473 0.21913 0.23040 0.17197 0.76258 0.51438 0.52405 0.43624 0.39607 0.10218 0.11342 0.34978 0.21228 0.02567 -0.00922 -0.05463 0.00646 0.01380 0.01382 0.03355 0.03049 1.10446 0.88488 0.22215 0.23201 0.17299 0.75655 0.51827 0.53456 0.44676 0.43421 0.20249 0.20718 0.38082 0.00863 -0.05471 -0.17030 0.02531 0.00429 0.00821 0.00959 0.02066 0.02535 1.10443 0.88485 0.23368 0.23206 0.16728 0.76061 0.53410 0.53194 0.43672 0.37448 0.18624 0.15858 0.34575 -0.23810 -0.10916 -0.12643 -0.03085 0.00489 0.01162 0.01113 0.02332 0.02258 1.10437 0.88471 0.23634 0.22744 0.17817 0.75122 0.52152 0.51881 0.44786 0.45183 0.20959 0.19780 0.38467 -0.01456 0.04273 0.00837 0.02403 0.00462 0.00767 0.00753 0.01658 0.02197 1.10440 0.88469 0.24115 0.22671 0.17197 0.75362 0.53427 0.51392 0.43582 0.43002 0.16225 0.24872 0.37464 0.29259 0.05941 0.06460 0.01669 0.00409 0.01366 0.00441 0.02130 0.01770 0.27382 0.49201 0.06828 -0.01124 0.01351 0.00537 0.00691 1.10470 0.88467 0.23834 0.22630 0.14404 0.76914 0.54476 0.53143 0.37410 0.52193 0.20307 0.17820 0.30905 0.07534 -0.12022 -0.29384 -0.04700 0.00482 0.00995 0.00844 0.02223 0.01336 1.10435 0.88472 0.22477 0.23870 0.17973 0.75023 0.51347 0.52524 0.45164 0.44056 0.21214 0.19917 0.39166 0.11766 0.05399 0.00768 0.04589 0.00414 0.00618 0.00883 0.01590 0.02301 0.27306 0.49880 0.06452 -0.01618 0.01012 0.00834 0.00638 0.27328 0.50071 0.04605 -0.04069 0.00464 0.01358 0.00633 1.10442 0.88466 0.22707 0.24339 0.16796 0.75611 0.51489 0.53710 0.42766 0.44088 0.24395 0.16034 0.37168 0.20830 0.06398 0.09053 0.02728 0.00380 0.00458 0.01309 0.02076 0.01870 1.10443 0.88470 0.23636 0.22652 0.17396 0.75503 0.52481 0.51689 0.43892 0.45199 0.17623 0.24538 0.38600 -0.01797 0.08381 0.11400 0.03982 0.00418 0.00925 0.00419 0.02062 0.02081 0.27318 0.49877 0.06666 -0.01663 0.00950 0.00880 0.00660 0.27347 0.50171 0.05144 -0.03868 0.01280 0.00530 0.00616 0.27438 0.48780 0.06833 -0.03919 0.00459 0.01414 0.00591 1.13185 0.85519 0.17022 0.15854 0.16701 0.59383 0.37254 0.35497 0.37026 0.25240 0.20609 0.17361 0.24029 0.15096 0.00751 0.04147 0.02351 0.01048 0.01630 0.00896 0.00657 0.02228 1.09529 0.89605 0.23598 0.30572 0.25581 0.83844 0.55710 0.67640 0.59405 0.67651 0.30744 0.49050 0.39957 -0.43892 -0.10514 -0.01792 -0.07672 0.00951 0.00694 0.00446 0.00529 0.00923 1.10436 0.88492 0.19797 0.21994 0.21815 0.73855 0.48354 0.52136 0.51643 0.48379 0.21798 0.34002 0.31124 0.04575 -0.02339 0.01534 -0.01775 0.01460 0.01328 0.00756 0.00952 0.02379 0.27198 0.48684 0.10275 0.00874 0.00544 0.00913 0.00624 0.27315 0.48132 0.05481 -0.00251 0.00641 0.01011 0.00463 0.27328 0.47761 0.05429 -0.00008 0.00359 0.00578 0.01200 1.10439 0.88488 0.22830 0.21795 0.18787 0.74247 0.53467 0.51659 0.46622 0.47604 0.37890 0.30621 0.18805 0.10602 0.01219 0.04325 -0.02217 0.01904 0.01120 0.01973 0.00613 0.01193 0.27377 0.47808 0.05368 -0.00245 0.00731 0.01071 0.00312 0.27204 0.49055 0.09883 -0.00063 0.00592 0.00805 0.00634 0.27316 0.46231 0.05476 0.03613 0.01233 0.00575 0.00435 0.26000 0.54284 0.35538 -0.03872 0.00371 0.00522 0.00286 0.26034 0.54052 0.33925 -0.01436 0.00489 0.00287 0.00475 0.25864 0.53663 0.33884 -0.01153 0.00394 0.00262 0.00554 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 C C C C C C H C C H H C C H H H B N C H H H C H H H H H H -0.277188 -0.081692 0.025643 0.480309 -0.233263 -0.576628 0.151346 0.297208 -0.399671 0.154948 0.196097 -0.531111 -0.399911 0.153123 0.187803 0.184038 -0.334836 0.274443 -0.326957 0.108887 0.172069 0.173530 -0.439845 0.175770 0.118905 0.151214 -0.131299 -0.138248 -0.134685 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 8 9 12 13 17 18 19 23 C C C C C C C C C C B N C C -0.125842 -0.081692 0.025643 0.480309 -0.078315 -0.380531 0.297208 -0.246548 -0.343308 -0.215873 -0.739069 0.274443 0.127529 0.006045 -1.00000 259.755 6.136 250.496 -9.076 -6.332 136.942 231.718 6.919 229.771 -10.671 -7.449 139.119 -0.0003 -0.0002 -0.0002 9.0337 23.5604 32.7932 66.9172 117.9405 145.7856 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 65.7846 116.8591 145.5536 163.9459 211.0460 237.4080 279.3703 297.7851 317.2257 335.3555 350.1224 352.6236 406.7341 465.5860 481.1710 497.2176 514.4540 533.6061 555.7457 611.3819 622.8093 690.7607 752.3227 775.2460 790.2441 798.9431 831.3813 872.8231 884.0963 897.5355 937.7078 942.9320 981.1999 997.7912 999.9083 1057.6633 1095.4307 1112.8534 1122.3714 1133.3374 1159.0861 1171.2228 1178.1735 1186.8611 1189.5407 1196.3893 1220.2889 1235.1760 1248.4357 1276.4946 1335.5356 1379.8639 1386.4014 1405.2316 1451.6860 1459.7258 1473.3265 1483.9085 1491.4629 1499.4049 1503.7580 1530.4066 1553.7020 1622.0049 1655.8256 1672.9071 2271.4285 2338.1002 2346.4916 2908.1665 2916.4699 3066.3271 3094.2146 3126.3026 3152.2903 3162.6638 3168.7717 3170.2124 3182.8913 3185.0077 3208.2968 3.1039 3.0434 3.5774 3.0170 3.0778 2.5388 1.3302 1.3790 1.2011 2.1713 3.1332 1.8213 2.8516 4.1103 3.1318 3.8273 3.8436 4.1974 5.8958 3.0038 4.1739 3.1095 1.2924 4.5947 1.7030 3.1241 2.2827 1.7183 1.5560 1.9045 2.8627 1.5384 1.3127 1.3252 3.6537 3.5650 1.4286 1.9582 1.5635 1.4453 1.2405 1.3211 1.3865 1.2253 1.1554 1.0815 2.2030 1.6114 1.9243 4.0111 2.6615 2.3453 6.0976 3.2358 1.1808 1.8656 1.4669 1.0947 1.3568 1.1064 1.2373 1.1637 3.9649 5.7930 5.8446 6.0804 1.0817 1.0651 1.0914 1.0614 1.0623 1.0712 1.0746 1.1014 1.0844 1.0860 1.0982 1.0907 1.0952 1.0952 1.0925 0.0079 0.0245 0.0447 0.0478 0.0808 0.0843 0.0612 0.0720 0.0712 0.1439 0.2263 0.1334 0.2779 0.5250 0.4272 0.5575 0.5994 0.7042 1.0729 0.6615 0.9539 0.8742 0.4310 1.6270 0.6266 1.1749 0.9296 0.7713 0.7166 0.9039 1.4831 0.8059 0.7446 0.7773 2.1523 2.3496 1.0100 1.4289 1.1604 1.0938 0.9820 1.0678 1.1339 1.0169 0.9632 0.9120 1.9328 1.4485 1.7670 3.8508 2.7970 2.6310 6.9054 3.7647 1.4661 2.3421 1.8761 1.4202 1.7782 1.4656 1.6485 1.6058 5.6391 8.9796 9.4414 10.0259 3.2882 3.4305 3.5406 5.2892 5.3236 5.9340 6.0620 6.3424 6.3488 6.3998 6.4968 6.4585 6.5373 6.5459 6.6256 9.0983 7.3876 4.2933 11.4900 5.6347 3.4832 1.3055 2.6208 0.0906 4.4527 2.0970 2.1823 4.8246 15.3043 5.8937 2.7660 2.3263 0.2216 1.1019 7.6499 8.3618 8.8216 9.3238 2.3039 68.7731 29.1665 43.7808 19.2688 1.5913 5.8848 2.3319 2.2826 0.9350 1.3978 48.4096 57.2288 14.8866 9.3848 21.5999 3.0432 40.8241 64.0513 15.6662 55.2544 15.5384 16.6614 6.1833 13.3963 5.2844 27.5018 13.1059 17.7620 20.8544 75.5376 1.0128 23.5149 10.4427 25.2694 4.0689 22.2738 25.2698 26.1263 12.7546 181.9193 16.6898 15.3220 559.9304 336.4180 425.0043 113.4240 295.3300 65.7813 49.2752 28.8364 6.1217 1.6507 11.1597 36.0438 73.0405 75.6108 26.5258 -0.00 -0.01 -0.11 0.01 -0.01 -0.05 0.01 -0.01 -0.03 0.02 -0.00 0.01 0.00 -0.01 -0.04 -0.01 -0.02 -0.12 -0.01 0.00 -0.14 -0.01 -0.00 -0.04 0.03 0.00 0.11 0.01 -0.01 -0.02 -0.01 -0.03 -0.16 0.03 0.00 0.14 0.01 0.00 0.05 0.04 0.01 0.15 0.04 0.01 0.22 -0.01 0.00 0.05 -0.05 0.00 -0.14 0.01 0.01 -0.01 0.08 0.14 0.22 -0.07 0.14 0.36 0.15 0.18 0.28 0.23 0.18 0.22 -0.12 -0.11 -0.03 -0.09 -0.09 -0.04 -0.20 -0.15 0.07 -0.15 -0.15 -0.14 -0.08 0.04 -0.16 -0.02 -0.06 -0.19 -0.09 0.04 -0.15 0.00 -0.00 0.09 0.01 -0.02 -0.00 0.00 -0.03 -0.01 0.00 -0.01 -0.06 0.00 -0.01 -0.02 0.02 0.01 0.09 0.00 0.01 0.13 -0.03 -0.03 0.07 -0.02 0.02 -0.12 -0.00 -0.01 -0.05 0.03 0.01 0.15 -0.05 0.04 -0.05 -0.05 0.01 0.06 -0.00 0.04 -0.19 -0.06 0.06 -0.07 -0.05 0.01 0.14 -0.09 -0.11 0.15 0.05 -0.01 -0.10 0.05 0.21 0.03 -0.08 0.19 0.17 0.14 0.28 -0.03 0.09 0.32 0.06 0.09 -0.09 -0.13 0.12 -0.07 -0.20 0.07 -0.11 -0.10 0.11 -0.15 -0.12 -0.12 -0.14 0.36 0.01 -0.01 0.08 -0.20 -0.26 0.03 -0.01 -0.05 -0.19 0.01 -0.03 -0.07 0.00 -0.03 0.04 0.03 -0.01 0.15 0.04 -0.00 0.19 0.00 -0.03 -0.04 -0.02 -0.06 -0.35 -0.03 -0.02 -0.02 0.02 0.02 0.11 0.06 0.01 0.32 -0.00 -0.04 -0.08 -0.05 0.01 -0.14 -0.07 0.01 -0.19 0.05 0.04 0.20 -0.08 0.03 -0.26 -0.09 0.02 -0.29 -0.02 -0.07 0.12 0.03 -0.01 -0.04 0.04 0.07 0.04 -0.08 0.15 0.04 0.12 0.12 0.15 0.10 -0.01 0.01 0.00 0.11 0.02 0.06 0.15 0.11 -0.07 0.20 -0.04 0.01 0.09 0.01 -0.00 -0.11 0.22 -0.02 0.04 0.17 -0.01 -0.18 0.09 0.02 0.00 0.06 -0.01 -0.02 -0.13 -0.00 -0.02 -0.16 0.01 -0.01 -0.09 0.03 -0.00 0.04 0.04 0.02 0.15 0.04 -0.01 0.15 -0.01 -0.03 -0.09 0.02 -0.01 -0.01 0.04 0.01 0.13 0.06 0.05 0.32 0.03 -0.00 0.09 0.02 -0.01 0.05 0.03 -0.00 0.05 0.05 0.01 0.21 0.02 -0.02 0.16 -0.03 -0.08 -0.01 -0.02 -0.05 -0.07 0.02 -0.03 0.02 -0.05 0.00 0.04 0.05 -0.01 0.10 0.10 -0.07 -0.00 -0.11 0.21 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