Gaussian 16 GINC-IRENE4149 PENASFRA f_dibenzofuran_h2 ES64L-G16RevC.02 16-Mar-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) optcyc=300 scfcyc=300 246.96370639999992 0 1 AuxInfo=1/0/N:22,26,15,8,13,6,17,10,2,4,18,7,1,5,20,30,31,21,3/E:(1,2)(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.4,18.4/rA:33nC3C3OC3C3C3C3C3HC3HHC3HC3HC3C3HB4N4CHHHCHHHFFHH/rB:s1;s1;s2;s3s4;s4;s5;s6;s6;s7s8;s8;s10;s2;s13;s13;s15;s15;s1s17;s17;s18;s7;s21;s22;s22;s22;s21;s26;s26;s26;s20;s20;s20;s21;/rC:-1.1537,.4908,-.656;-.8783,1.8481,-.4538;-.0384,-.1873,-1.0532;.5984,1.9203,-.447;.9819,.5961,-.6613;1.5744,2.7749,.066;2.0808,-.005,-.0868;2.8023,2.2293,.4445;1.3668,3.8215,.2544;3.043,.847,.4439;3.5614,2.8834,.8566;3.9368,.4614,.9188;-1.9222,2.6235,.0457;-1.8036,3.6855,.227;-3.1032,1.9731,.412;-3.9183,2.5613,.8184;-3.2142,.576,.4026;-2.196,-.2316,-.1195;-4.0776,.1164,.8716;-1.8672,-1.7815,.1705;1.9088,-1.4321,.1422;2.1407,-2.2595,-1.0616;3.1987,-2.2422,-1.3359;1.8317,-3.2818,-.8414;1.5343,-1.8795,-1.8807;2.6547,-1.9414,1.3021;2.3246,-2.9628,1.4939;3.7318,-1.9429,1.1147;2.4306,-1.3251,2.1721;-2.014,-2.5492,-1.0627;-2.7922,-2.2952,1.1765;-.7602,-1.8813,.5665;.9424,-1.5523,.3696; /ccc/products/gaussian-16-C.02/system/default/g16/g16 Output=f_dibenzofuran_h2.log nprocshared=128 mem=30GB chk=f_dibenzofuran_h2.chk # opt freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosymm pop=(regula 1/6=300,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=7,11=2,16=1,17=8,25=1,30=1,70=2201,71=1,72=13,74=-58/1,2,3 4//1 5/5=2,7=300,38=5,53=13/2 6/28=1,96=20/1 7/30=1/1,2,3,16 1/6=300,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,70=2205,71=1,72=13,74=-58,82=7/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=300,38=5,53=13/2 7/30=1/1,2,3,16 1/6=300,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/19=2,28=1,96=20/1 99/9=1/99 f_dibenzofuran_h2 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 1 2 2 3 4 4 5 6 6 7 7 8 8 10 13 13 15 15 17 17 18 20 20 20 21 21 21 22 22 22 26 26 26 2 3 18 4 13 5 5 6 7 8 9 10 21 10 11 12 14 15 16 17 18 19 20 30 31 32 22 26 33 23 24 25 27 28 29 1.3996 1.3644 1.3769 1.4785 1.393 1.3447 1.3951 1.395 1.378 1.3959 1.0835 1.3905 1.4556 1.4031 1.0836 1.0831 1.0839 1.3971 1.0842 1.4016 1.4006 1.0848 1.6107 1.46 1.46 1.18 1.479 1.4701 1.0 1.0932 1.0904 1.0877 1.0904 1.0932 1.0896 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 2 2 3 1 1 4 1 2 2 5 3 3 4 4 4 8 5 5 10 6 6 10 7 7 8 2 2 14 13 13 16 15 15 18 1 1 17 18 18 18 30 30 31 7 7 7 22 22 26 21 21 21 23 23 24 21 21 21 27 27 28 1 1 1 2 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 10 10 10 13 13 13 15 15 15 17 17 17 18 18 18 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 26 26 26 26 26 26 3 18 18 4 13 13 5 5 6 6 4 7 7 8 9 9 10 21 21 10 11 11 8 12 12 14 15 15 16 17 17 18 19 19 17 20 20 30 31 32 31 32 32 22 26 33 26 33 33 23 24 25 24 25 25 27 28 29 28 29 29 111.2952 126.9742 118.127 104.154 116.3701 136.0257 104.2308 103.1483 136.9183 116.4645 112.9037 118.1928 124.6911 118.4013 121.4432 119.9311 116.3409 113.5154 128.4992 122.4056 118.9113 118.3354 119.0145 121.349 119.4863 121.5582 117.9278 120.3166 118.7661 121.9531 118.932 121.3143 118.8494 119.7028 113.1393 114.8679 129.5028 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 113.7002 113.817 105.5324 111.6423 105.6267 105.6215 110.3129 108.4054 109.276 109.863 110.1813 108.762 108.0448 111.4188 109.2483 109.0934 109.0936 109.8933 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 3 3 18 18 2 18 2 2 3 3 1 1 13 13 1 1 4 4 1 1 2 2 6 6 2 2 5 5 3 3 4 4 4 4 9 9 5 5 21 21 5 5 5 10 10 10 6 6 11 11 2 2 14 14 13 13 16 16 15 15 19 19 1 1 1 17 17 17 7 7 7 26 26 26 33 33 33 7 7 7 22 22 22 33 33 33 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 13 13 13 13 15 15 15 15 17 17 17 17 18 18 18 18 18 18 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 2 2 2 2 3 3 18 18 18 18 4 4 4 4 13 13 13 13 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 21 21 21 21 21 21 10 10 10 10 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 20 20 22 22 22 22 22 22 22 22 22 26 26 26 26 26 26 26 26 26 4 13 4 13 5 5 17 20 17 20 5 6 5 6 14 15 14 15 4 7 3 7 3 7 8 9 8 9 10 21 10 21 10 11 10 11 8 12 8 12 22 26 33 22 26 33 7 12 7 12 16 17 16 17 18 19 18 19 1 20 1 20 30 31 32 30 31 32 23 24 25 23 24 25 23 24 25 27 28 29 27 28 29 27 28 29 -13.1684 -175.6084 144.7706 -17.6695 20.557 -139.5511 15.9474 -147.9032 172.5684 8.7178 0.6365 -156.2593 157.7251 0.8294 -179.542 5.5489 25.3766 -149.5325 -20.4209 137.628 12.3916 -143.9866 174.9699 18.5917 148.69 -25.8624 -6.0424 179.4052 -172.8029 -6.1521 -17.5611 149.0897 -6.0592 -179.1718 168.5782 -4.5345 4.1758 179.6971 -160.1292 15.3921 81.0473 -149.6038 -34.2513 -114.2831 15.0657 130.4182 7.1219 -168.4842 -179.7276 4.6663 178.9602 5.8163 3.9852 -169.1587 -7.3573 168.4299 179.5098 -4.703 -2.9061 158.0039 -178.658 -17.748 -82.1215 157.8785 37.8785 117.237 -2.763 -122.763 68.9145 -170.7533 -52.3624 -61.5243 58.8079 177.1988 -175.8427 -55.5104 62.8804 170.0466 -70.1286 51.4811 -59.5751 60.2498 -178.1405 54.7465 174.5714 -63.8189 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 48 out of a maximum of 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00334 0.00364 0.00409 0.00458 0.01102 0.01287 0.01527 0.01820 0.01866 0.01993 0.02057 0.02088 0.02100 0.02116 0.02124 0.02134 0.02153 0.02319 0.02489 0.02590 0.02636 0.03207 0.03952 0.05159 0.05528 0.05597 0.06009 0.06189 0.06348 0.07468 0.09521 0.13427 0.14929 0.15265 0.15417 0.15886 0.15939 0.15995 0.16006 0.16032 0.16169 0.16252 0.16624 0.16805 0.18157 0.19812 0.21035 0.21820 0.22155 0.22352 0.22908 0.23233 0.23563 0.24221 0.24582 0.24836 0.25214 0.26021 0.26440 0.29568 0.31522 0.33785 0.34230 0.34604 0.34787 0.34875 0.34913 0.35115 0.35427 0.35490 0.35529 0.35570 0.35579 0.36153 0.36492 0.37289 0.37885 0.38364 0.40898 0.41638 0.42464 0.43767 0.44341 0.45180 0.45618 0.46058 0.46612 0.46964 0.48142 0.49005 0.49643 0.51905 0.53672 -6.60978377e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 2.64360 2.63778 2.61370 2.74536 2.63699 2.53303 2.64156 2.62966 2.60197 2.63391 2.04734 2.61904 2.77943 2.64003 2.04638 2.04784 2.04830 2.62019 2.04979 2.65295 2.63960 2.05082 3.08359 2.73861 2.71053 2.32874 2.82707 2.82476 1.93941 2.05618 2.05701 2.05540 2.05714 2.05615 2.05530 1.92526 2.21069 2.14723 1.85353 2.06954 2.36011 1.84784 1.81695 2.40327 2.06293 1.98116 2.15945 2.14252 2.07993 2.10788 2.09538 2.08013 2.03104 2.17190 2.12653 2.08560 2.07105 2.07430 2.11549 2.09339 2.11623 2.04862 2.11833 2.08313 2.11938 2.08068 2.15262 2.07503 2.05554 1.96552 2.13867 2.17852 1.90498 1.90551 1.93767 1.89036 1.90312 1.92151 1.96209 1.96990 1.82851 1.96035 1.86382 1.86820 1.89409 1.89381 1.88951 1.92801 1.92728 1.93003 1.89341 1.89648 1.89015 1.92547 1.93084 1.92650 0.00594 -3.13812 -3.13602 0.00309 -0.00802 3.13394 -0.00244 -3.11221 3.13873 0.02896 -0.00158 3.13038 -3.14009 -0.00813 3.14098 -0.00168 -0.00399 3.13654 0.00714 -3.12285 -0.00353 3.12659 -3.13777 -0.00765 -3.12834 0.01018 0.00266 3.14118 3.13512 0.00909 0.00617 -3.11986 0.00359 3.14113 -3.13495 0.00259 0.00028 -3.13904 3.12496 -0.01436 1.97935 -2.06447 -0.03803 -1.14577 1.09360 3.12004 -0.00512 3.13423 3.14049 -0.00334 -3.13941 0.00007 0.00111 3.14060 0.00048 -3.13835 3.13997 0.00114 0.00061 3.10952 3.13946 -0.03481 -0.92147 -2.98479 1.17684 2.25590 0.19258 -1.92898 1.15887 -3.02872 -0.93336 -1.08549 1.01010 3.10546 -3.12836 -1.03277 1.06259 3.04761 -1.14190 0.95113 -0.99531 1.09837 -3.09179 1.04495 3.13863 -1.05153 0.00001 0.00001 0.00002 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00002 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 -0.00002 0.00001 0.00000 0.00003 0.00003 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -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 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00002 0.00002 -0.00002 0.00001 -0.00001 -0.00000 0.00001 0.00001 -0.00000 -0.00002 0.00000 0.00002 -0.00001 -0.00000 0.00000 0.00001 0.00001 0.00000 -0.00002 -0.00002 0.00001 0.00006 -0.00000 -0.00003 -0.00000 -0.00003 0.00001 0.00000 0.00002 0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00000 0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00002 0.00000 0.00001 0.00000 -0.00002 -0.00002 -0.00001 -0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00002 0.00001 0.00001 0.00001 -0.00003 -0.00001 -0.00002 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00002 0.00006 0.00007 -0.00003 0.00000 0.00005 -0.00000 -0.00006 0.00008 -0.00003 0.00000 -0.00006 0.00015 -0.00004 -0.00001 -0.00007 -0.00000 -0.00004 0.00000 -0.00003 -0.00000 0.00001 0.00003 -0.00004 -0.00006 0.00008 0.00013 -0.00006 0.00006 0.00005 -0.00000 0.00001 0.00003 -0.00006 -0.00005 -0.00005 -0.00004 0.00009 0.00002 0.00002 -0.00004 0.00004 0.00005 -0.00004 -0.00001 -0.00006 0.00003 0.00003 -0.00001 0.00001 0.00000 -0.00007 -0.00007 0.00015 0.00003 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0.00060 0.00020 0.00034 0.00035 0.00018 0.00032 0.00033 0.00015 0.00029 0.00031 -0.00018 -0.00009 -0.00021 -0.00025 -0.00016 -0.00027 -0.00014 -0.00005 -0.00016 2.64363 2.63781 2.61373 2.74535 2.63702 2.53304 2.64156 2.62969 2.60196 2.63390 2.04734 2.61910 2.77947 2.64007 2.04638 2.04782 2.04830 2.62019 2.04979 2.65296 2.63962 2.05083 3.08369 2.73845 2.71051 2.32880 2.82711 2.82476 1.93938 2.05621 2.05702 2.05541 2.05712 2.05609 2.05533 1.92526 2.21071 2.14721 1.85354 2.06952 2.36012 1.84782 1.81694 2.40324 2.06297 1.98119 2.15945 2.14249 2.07993 2.10789 2.09536 2.08013 2.03102 2.17193 2.12649 2.08561 2.07108 2.07433 2.11542 2.09343 2.11623 2.04863 2.11833 2.08311 2.11939 2.08068 2.15262 2.07501 2.05555 1.96549 2.13866 2.17855 1.90503 1.90555 1.93754 1.89036 1.90310 1.92158 1.96194 1.96991 1.82850 1.96050 1.86389 1.86812 1.89416 1.89399 1.88948 1.92800 1.92713 1.92997 1.89349 1.89662 1.89021 1.92544 1.93079 1.92630 0.00610 -3.13839 -3.13578 0.00291 -0.00813 3.13374 -0.00248 -3.11212 3.13879 0.02915 -0.00172 3.13052 -3.13970 -0.00745 3.14103 -0.00144 -0.00452 3.13620 0.00717 -3.12274 -0.00345 3.12658 -3.13791 -0.00787 -3.12849 0.00998 0.00281 3.14128 3.13515 0.00910 0.00630 -3.11975 0.00359 3.14108 -3.13490 0.00259 0.00031 -3.13889 3.12502 -0.01418 1.97921 -2.06453 -0.03817 -1.14593 1.09351 3.11987 -0.00522 3.13402 3.14044 -0.00351 -3.13955 -0.00003 0.00117 3.14069 0.00035 -3.13839 3.13987 0.00113 0.00080 3.10958 3.13957 -0.03484 -0.92095 -2.98431 1.17728 2.25658 0.19322 -1.92837 1.15907 -3.02838 -0.93300 -1.08531 1.01042 3.10580 -3.12821 -1.03248 1.06290 3.04743 -1.14199 0.95092 -0.99556 1.09821 -3.09206 1.04481 3.13858 -1.05169 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000055 0.000011 0.001575 0.000313 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.595282e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 1 2 2 3 4 4 5 6 6 7 7 8 8 10 13 13 15 15 17 17 18 20 20 20 21 21 21 22 22 22 26 26 26 2 3 18 4 13 5 5 6 7 8 9 10 21 10 11 12 14 15 16 17 18 19 20 30 31 32 22 26 33 23 24 25 27 28 29 1.3989 1.3959 1.3831 1.4528 1.3954 1.3404 1.3979 1.3916 1.3769 1.3938 1.0834 1.3859 1.4708 1.397 1.0829 1.0837 1.0839 1.3865 1.0847 1.4039 1.3968 1.0852 1.6318 1.4492 1.4343 1.2323 1.496 1.4948 1.0263 1.0881 1.0885 1.0877 1.0886 1.0881 1.0876 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 2 2 3 1 1 4 1 2 2 5 3 3 4 4 4 8 5 5 10 6 6 10 7 7 8 2 2 14 13 13 16 15 15 18 1 1 17 18 18 18 30 30 31 7 7 7 22 22 26 21 21 21 23 23 24 21 21 21 27 27 28 1 1 1 2 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 10 10 10 13 13 13 15 15 15 17 17 17 18 18 18 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 26 26 26 26 26 26 3 18 18 4 13 13 5 5 6 6 4 7 7 8 9 9 10 21 21 10 11 11 8 12 12 14 15 15 16 17 17 18 19 19 17 20 20 30 31 32 31 32 32 22 26 33 26 33 33 23 24 25 24 25 25 27 28 29 28 29 29 110.3094 126.6631 123.0275 106.1994 118.5758 135.2245 105.8735 104.1038 137.697 118.1972 113.5118 123.7271 122.7576 119.1711 120.7725 120.0562 119.1827 116.3699 124.4408 121.8411 119.496 118.6625 118.8487 121.2086 119.9426 121.2508 117.3776 121.3716 119.3543 121.4315 119.214 123.336 118.8902 117.7736 112.6157 122.5367 124.8201 109.1475 109.1776 111.0202 108.3096 109.0407 110.0946 112.4195 112.8668 104.7658 112.3198 106.7892 107.0397 108.5236 108.507 108.2608 110.4669 110.425 110.5828 108.4846 108.6601 108.2977 110.3212 110.6287 110.38 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 3 3 18 18 2 18 2 2 3 3 1 1 13 13 1 1 4 4 1 1 2 2 6 6 2 2 5 5 3 3 4 4 4 4 9 9 5 5 21 21 5 5 5 10 10 10 6 6 11 11 2 2 14 14 13 13 16 16 15 15 19 19 1 1 1 17 17 17 7 7 7 26 26 26 33 33 33 7 7 7 22 22 22 33 33 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 13 13 13 13 15 15 15 15 17 17 17 17 18 18 18 18 18 18 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 2 2 2 2 3 3 18 18 18 18 4 4 4 4 13 13 13 13 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 21 21 21 21 21 21 10 10 10 10 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 20 20 22 22 22 22 22 22 22 22 22 26 26 26 26 26 26 26 26 4 13 4 13 5 5 17 20 17 20 5 6 5 6 14 15 14 15 4 7 3 7 3 7 8 9 8 9 10 21 10 21 10 11 10 11 8 12 8 12 22 26 33 22 26 33 7 12 7 12 16 17 16 17 18 19 18 19 1 20 1 20 30 31 32 30 31 32 23 24 25 23 24 25 23 24 25 27 28 29 27 28 29 27 28 0.3406 -179.8012 -179.681 0.1772 -0.4594 179.5613 -0.1399 -178.3168 179.8359 1.6591 -0.0908 179.3576 -179.914 -0.4656 179.9649 -0.0962 -0.2285 179.7104 0.4092 -178.9262 -0.2021 179.1407 -179.7809 -0.4381 -179.2408 0.5831 0.1523 179.9761 179.6289 0.5207 0.3535 -178.7548 0.2055 179.9734 -179.6196 0.1483 0.0159 -179.8539 179.0472 -0.8227 113.4084 -118.2855 -2.1787 -65.6476 62.6585 178.7653 -0.2932 179.5783 179.937 -0.1915 -179.875 0.0042 0.0639 179.943 0.0275 -179.8139 179.9068 0.0654 0.0349 178.1626 179.878 -1.9943 -52.7966 -171.0158 67.4277 129.2535 11.0343 -110.5222 66.3984 -173.533 -53.4774 -62.1943 57.8743 177.9299 -179.2421 -59.1735 60.8821 174.615 -65.4258 54.4957 -57.0271 62.9321 -177.1464 59.871 179.8303 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 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 6 No pseudopotential on this center. 8 6 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 6 No pseudopotential on this center. 11 1 No pseudopotential on this center. 12 1 No pseudopotential on this center. 13 6 No pseudopotential on this center. 14 1 No pseudopotential on this center. 15 6 No pseudopotential on this center. 16 1 No pseudopotential on this center. 17 6 No pseudopotential on this center. 18 6 No pseudopotential on this center. 19 1 No pseudopotential on this center. 20 5 No pseudopotential on this center. 21 7 No pseudopotential on this center. 22 6 No pseudopotential on this center. 23 1 No pseudopotential on this center. 24 1 No pseudopotential on this center. 25 1 No pseudopotential on this center. 26 6 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. 30 9 No pseudopotential on this center. 31 9 No pseudopotential on this center. 32 1 No pseudopotential on this center. 33 1 No pseudopotential on this center. 33 33 33 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 246.96370639999992 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0.41988 0.47173 0.28097 0.14713 0.36368 -0.36634 0.05262 -0.08458 0.01282 0.00369 0.00409 0.00997 0.02430 0.01748 1.10451 0.88459 0.22423 0.25412 0.15164 0.76430 0.51522 0.57916 0.39725 0.53255 0.14774 0.22275 0.33112 0.16128 0.05501 0.31427 0.00501 0.00375 0.00916 0.00875 0.01793 0.01643 0.27222 0.48415 0.02938 -0.04416 0.01369 0.00533 0.00543 1.13245 0.85517 0.12704 0.16292 0.15713 0.60875 0.28111 0.37836 0.35230 0.09673 0.08765 0.09387 0.10711 -0.01631 -0.00671 0.01358 0.01934 0.04901 0.05225 0.03265 0.06231 0.04485 1.09542 0.89598 0.27082 0.25734 0.25577 0.85783 0.62106 0.60697 0.60592 0.68346 0.44446 0.37925 0.37864 -0.39266 0.00777 0.03360 -0.06674 0.00966 0.00586 0.00872 0.00819 0.00640 1.10440 0.88480 0.22476 0.22848 0.18238 0.74241 0.53352 0.53964 0.45489 0.53673 0.31251 0.32316 0.17853 0.07767 -0.01931 0.04761 -0.02627 0.01509 0.01336 0.00853 0.01208 0.00597 0.27099 0.46842 0.00799 -0.00316 0.01261 0.00574 0.00346 0.27021 0.46904 0.01334 0.00226 0.00466 0.01401 0.00319 0.26914 0.46686 -0.00392 -0.00119 0.00721 0.00544 0.00923 1.10439 0.88481 0.21634 0.22776 0.19182 0.74176 0.51811 0.53827 0.47205 0.53862 0.28566 0.32179 0.20802 0.05783 -0.02596 0.04050 -0.02439 0.01346 0.01446 0.00795 0.01247 0.00673 0.27019 0.46911 0.01329 0.00115 0.00441 0.01399 0.00345 0.27100 0.46780 0.01051 0.00094 0.01253 0.00578 0.00353 0.26934 0.46828 -0.00422 -0.00280 0.00583 0.00530 0.01072 1.07784 0.91685 0.39829 0.40118 0.38080 1.07029 0.79291 0.79638 0.76919 0.89920 0.61542 0.61851 0.56329 -0.13233 0.05487 0.04966 0.02056 0.00055 0.00066 0.00066 0.00024 0.00033 1.07784 0.91685 0.35870 0.41162 0.41030 1.07078 0.73881 0.81157 0.81134 0.89247 0.49854 0.64503 0.63767 -0.10132 0.03432 0.04391 0.05227 0.00038 0.00056 0.00003 0.00107 0.00058 0.26540 0.55543 0.30332 -0.00416 0.00135 0.00246 0.00673 0.26169 0.36719 -0.08177 -0.03516 0.02242 0.00927 0.00666 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 C C O C C C C C H C H H C H C H C C H B N C H H H C H H H F F H H -0.580830 1.139079 0.029357 0.934976 -0.783020 -0.506589 -0.290107 -0.383756 0.201726 -0.279469 0.254558 0.208668 -0.366554 0.183716 -0.438413 0.223580 0.203747 -0.700775 0.233973 0.308434 0.026276 -0.380947 0.233953 0.223283 0.247244 -0.352448 0.224399 0.227898 0.247550 -0.295345 -0.313327 -0.130532 0.449695 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 64 65 66 67 68 69 70 71 72 73 O O O O O V V V V V -0.380106 -0.356458 -0.315040 -0.306111 -0.296984 -0.000767 0.022123 0.036755 0.037583 0.044194 1.816008 1.405445 1.802032 1.301999 1.343078 1.318765 0.191119 1.176071 0.392313 0.214761 8.930404691629D+02 21.7767 2.5910 0.3648 21.9334 -112.7509 -103.5592 -112.2989 -43.1613 0.5383 -1.4731 -3.2146 5.9772 -2.7626 -43.1613 0.5383 -1.4731 307.4847 9.2272 -44.1521 125.1175 39.7975 -12.5670 42.2321 -25.8259 -8.2831 -1.4374 -4580.0487 -2008.4713 -313.6083 -458.0111 54.5542 -176.0357 -49.8589 52.6663 -44.6703 -1118.7545 -818.4898 -439.5413 -15.5126 11.7814 -32.3798 0 -896.4612213 8.194E-9 1.349E-5 -2.3899786,4.4438742,-2.0538957,-32.0893676,0.4001942,-1.0952467 C01 [X(C14H14B1F2N1O1)] 8.5676232 1.0193811 0.1435184 0.000004356 0.000007735 0.000004335 0.000015928 0.000007306 0.000039618 -0.000000971 -0.000013974 0.000002913 0.000008016 -0.000007285 -0.000038416 0.000000428 0.000000053 0.000015818 0.000002010 0.000001518 0.000006643 0.000008581 0.000004467 -0.000015709 0.000001520 0.000013388 -0.000005650 0.000001449 0.000001097 -0.000006994 0.000007965 0.000011500 0.000000438 0.000000351 -0.000000602 -0.000005726 -0.000022130 -0.000008205 -0.000027438 -0.000004875 0.000006020 -0.000020496 -0.000000466 0.000000310 0.000005054 -0.000000190 -0.000001784 -0.000000272 0.000001015 0.000002907 0.000005257 -0.000000580 0.000009588 0.000009733 -0.000016572 -0.000000048 0.000001314 -0.000001214 0.000001447 0.000010628 0.000008166 -0.000034903 -0.000009623 -0.000035842 -0.000028748 0.000013376 -0.000015897 -0.000019191 -0.000001392 -0.000004930 0.000005384 -0.000014755 -0.000019788 -0.000009066 -0.000019607 0.000010190 0.000001601 -0.000013517 0.000003061 0.000016802 -0.000025087 0.000022830 0.000013587 0.000001288 0.000016212 -0.000013378 0.000030416 0.000008086 0.000003432 0.000005090 -0.000011524 0.000015725 0.000021032 -0.000007968 -0.000002012 -0.000000999 0.000010749 0.000005893 0.000010728 0.000012034 0.000009435 0.000022000 246.96370639999992 AuxInfo=1/0/N:22,26,15,8,13,6,17,10,2,4,18,7,1,5,20,30,31,21,3/E:(1,2)(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.4,18.4/rA:33nC3C3OC3C3C3C3C3HC3HHC3HC3HC3C3HB4N4CHHHCHHHFFHH/rB:s1;s1;s2;s3s4;s4;s5;s6;s6;s7s8;s8;s10;s2;s13;s13;s15;s15;s1s17;s17;s18;s7;s21;s22;s22;s22;s21;s26;s26;s26;s20;s20;s20;s21;/rC:-1.327,.3208,.2159;-.9423,1.6657,.1972;-.202,-.5052,.1973;.5099,1.6713,.1567;.8559,.317,.1573;1.5346,2.6117,.1121;2.1612,-.1185,.1068;2.857,2.1739,.0667;1.3138,3.6724,.1095;3.1839,.8156,.0604;3.6586,2.9012,.0314;4.2225,.5094,.0177;-1.9366,2.6446,.2161;-1.6874,3.6994,.2034;-3.2543,2.2145,.2505;-4.053,2.9484,.2638;-3.5784,.8487,.2658;-2.6205,-.1678,.2487;-4.6238,.5581,.2897;-2.9545,-1.7639,.3085;2.3635,-1.5752,.0859;2.9408,-2.0526,-1.2091;3.9506,-1.6585,-1.3035;2.9562,-3.1409,-1.2002;2.3129,-1.6856,-2.0179;3.1325,-2.0718,1.2676;3.1577,-3.1595,1.2307;4.142,-1.6687,1.2204;2.6301,-1.7306,2.1699;-2.2548,-2.4366,-.7676;-4.3632,-1.9579,.1207;-2.6,-2.2497,1.3841;1.4192,-1.9715,.1535; Gaussian 16 GINC-IRENE4149 PENASFRA f_dibenzofuran_h2 ES64L-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 0 0 0 0 246.96370639999992 AuxInfo=1/0/N:22,26,15,8,13,6,17,10,2,4,18,7,1,5,20,30,31,21,3/E:(1,2)(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.4,18.4/rA:33nC3C3OC3C3C3C3C3HC3HHC3HC3HC3C3HB4N4CHHHCHHHFFHH/rB:s1;s1;s2;s3s4;s4;s5;s6;s6;s7s8;s8;s10;s2;s13;s13;s15;s15;s1s17;s17;s18;s7;s21;s22;s22;s22;s21;s26;s26;s26;s20;s20;s20;s21;/rC:-1.327,.3208,.2159;-.9423,1.6657,.1972;-.202,-.5052,.1973;.5099,1.6713,.1567;.8559,.317,.1573;1.5346,2.6117,.1121;2.1612,-.1185,.1068;2.857,2.1739,.0667;1.3138,3.6724,.1095;3.1839,.8156,.0604;3.6586,2.9012,.0314;4.2225,.5094,.0177;-1.9366,2.6446,.2161;-1.6874,3.6994,.2034;-3.2543,2.2145,.2505;-4.053,2.9484,.2638;-3.5784,.8487,.2658;-2.6205,-.1678,.2487;-4.6238,.5581,.2897;-2.9545,-1.7639,.3085;2.3635,-1.5752,.0859;2.9408,-2.0526,-1.2091;3.9506,-1.6585,-1.3035;2.9562,-3.1409,-1.2002;2.3129,-1.6856,-2.0179;3.1325,-2.0718,1.2676;3.1577,-3.1595,1.2307;4.142,-1.6687,1.2204;2.6301,-1.7306,2.1699;-2.2548,-2.4366,-.7676;-4.3632,-1.9579,.1207;-2.6,-2.2497,1.3841;1.4192,-1.9715,.1535; f_dibenzofuran_h2 Redundant internal coordinates found in file. (old form). Charge = 0 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 1 2 2 3 4 4 5 6 6 7 7 8 8 10 13 13 15 15 17 17 18 20 20 20 21 21 21 22 22 22 26 26 26 2 3 18 4 13 5 5 6 7 8 9 10 21 10 11 12 14 15 16 17 18 19 20 30 31 32 22 26 33 23 24 25 27 28 29 1.3989 1.3959 1.3831 1.4528 1.3954 1.3404 1.3979 1.3916 1.3769 1.3938 1.0834 1.3859 1.4708 1.397 1.0829 1.0837 1.0839 1.3865 1.0847 1.4039 1.3968 1.0852 1.6318 1.4492 1.4343 1.2323 1.496 1.4948 1.0263 1.0881 1.0885 1.0877 1.0886 1.0881 1.0876 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 2 2 3 1 1 4 1 2 2 5 3 3 4 4 4 8 5 5 10 6 6 10 7 7 8 2 2 14 13 13 16 15 15 18 1 1 17 18 18 18 30 30 31 7 7 7 22 22 26 21 21 21 23 23 24 21 21 21 27 27 28 1 1 1 2 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 10 10 10 13 13 13 15 15 15 17 17 17 18 18 18 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 26 26 26 26 26 26 3 18 18 4 13 13 5 5 6 6 4 7 7 8 9 9 10 21 21 10 11 11 8 12 12 14 15 15 16 17 17 18 19 19 17 20 20 30 31 32 31 32 32 22 26 33 26 33 33 23 24 25 24 25 25 27 28 29 28 29 29 110.3094 126.6631 123.0275 106.1994 118.5758 135.2245 105.8735 104.1038 137.697 118.1972 113.5118 123.7271 122.7576 119.1711 120.7725 120.0562 119.1827 116.3699 124.4408 121.8411 119.496 118.6625 118.8487 121.2086 119.9426 121.2508 117.3776 121.3716 119.3543 121.4315 119.214 123.336 118.8902 117.7736 112.6157 122.5367 124.8201 109.1475 109.1776 111.0202 108.3096 109.0407 110.0946 112.4195 112.8668 104.7658 112.3198 106.7892 107.0397 108.5236 108.507 108.2608 110.4669 110.425 110.5828 108.4846 108.6601 108.2977 110.3212 110.6287 110.38 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 3 3 18 18 2 18 2 2 3 3 1 1 13 13 1 1 4 4 1 1 2 2 6 6 2 2 5 5 3 3 4 4 4 4 9 9 5 5 21 21 5 5 5 10 10 10 6 6 11 11 2 2 14 14 13 13 16 16 15 15 19 19 1 1 1 17 17 17 7 7 7 26 26 26 33 33 33 7 7 7 22 22 22 33 33 33 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 13 13 13 13 15 15 15 15 17 17 17 17 18 18 18 18 18 18 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 2 2 2 2 3 3 18 18 18 18 4 4 4 4 13 13 13 13 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 21 21 21 21 21 21 10 10 10 10 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 20 20 22 22 22 22 22 22 22 22 22 26 26 26 26 26 26 26 26 26 4 13 4 13 5 5 17 20 17 20 5 6 5 6 14 15 14 15 4 7 3 7 3 7 8 9 8 9 10 21 10 21 10 11 10 11 8 12 8 12 22 26 33 22 26 33 7 12 7 12 16 17 16 17 18 19 18 19 1 20 1 20 30 31 32 30 31 32 23 24 25 23 24 25 23 24 25 27 28 29 27 28 29 27 28 29 0.3406 -179.8012 -179.681 0.1772 -0.4594 179.5613 -0.1399 -178.3168 179.8359 1.6591 -0.0908 179.3576 -179.914 -0.4656 179.9649 -0.0962 -0.2285 179.7104 0.4092 -178.9262 -0.2021 179.1407 -179.7809 -0.4381 -179.2408 0.5831 0.1523 179.9761 179.6289 0.5207 0.3535 -178.7548 0.2055 179.9734 -179.6196 0.1483 0.0159 -179.8539 179.0472 -0.8227 113.4084 -118.2855 -2.1787 -65.6476 62.6585 178.7653 -0.2932 179.5783 179.937 -0.1915 -179.875 0.0042 0.0639 179.943 0.0275 -179.8139 179.9068 0.0654 0.0349 178.1626 179.878 -1.9943 -52.7966 -171.0158 67.4277 129.2535 11.0343 -110.5222 66.3984 -173.533 -53.4774 -62.1943 57.8743 177.9299 -179.2421 -59.1735 60.8821 174.615 -65.4258 54.4957 -57.0271 62.9321 -177.1464 59.871 179.8303 -60.2483 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00283 0.00338 0.00395 0.00429 0.00985 0.01127 0.01385 0.01600 0.01740 0.01774 0.01835 0.01912 0.01999 0.02079 0.02383 0.02549 0.02728 0.02820 0.02857 0.03020 0.03110 0.03285 0.03953 0.04735 0.04769 0.04828 0.04867 0.05005 0.05508 0.06303 0.09531 0.10922 0.11141 0.11532 0.11847 0.12056 0.12296 0.12355 0.13159 0.13644 0.13909 0.14775 0.15416 0.15748 0.15841 0.16030 0.17523 0.17632 0.18448 0.18520 0.18772 0.19044 0.19313 0.19420 0.19630 0.20644 0.21344 0.21794 0.24106 0.24730 0.25799 0.26981 0.27955 0.29868 0.30194 0.31858 0.32258 0.34827 0.35127 0.35286 0.35399 0.35502 0.35620 0.35721 0.35866 0.35975 0.36224 0.36276 0.36400 0.36548 0.36711 0.38092 0.39160 0.41848 0.42517 0.42992 0.43318 0.45707 0.46719 0.48248 0.49318 0.51400 0.53177 Angle between quadratic step and forces= 61.27 degrees. 1 2 3 0.00193087 0.00000257 0.00000000 0.00000136 0.00000002 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 2.64360 2.63778 2.61370 2.74536 2.63699 2.53303 2.64156 2.62966 2.60197 2.63391 2.04734 2.61904 2.77943 2.64003 2.04638 2.04784 2.04830 2.62019 2.04979 2.65295 2.63960 2.05082 3.08359 2.73861 2.71053 2.32874 2.82707 2.82476 1.93941 2.05618 2.05701 2.05540 2.05714 2.05615 2.05530 1.92526 2.21069 2.14723 1.85353 2.06954 2.36011 1.84784 1.81695 2.40327 2.06293 1.98116 2.15945 2.14252 2.07993 2.10788 2.09538 2.08013 2.03104 2.17190 2.12653 2.08560 2.07105 2.07430 2.11549 2.09339 2.11623 2.04862 2.11833 2.08313 2.11938 2.08068 2.15262 2.07503 2.05554 1.96552 2.13867 2.17852 1.90498 1.90551 1.93767 1.89036 1.90312 1.92151 1.96209 1.96990 1.82851 1.96035 1.86382 1.86820 1.89409 1.89381 1.88951 1.92801 1.92728 1.93003 1.89341 1.89648 1.89015 1.92547 1.93084 1.92650 0.00594 -3.13812 -3.13602 0.00309 -0.00802 3.13394 -0.00244 -3.11221 3.13873 0.02896 -0.00158 3.13038 -3.14009 -0.00813 3.14098 -0.00168 -0.00399 3.13654 0.00714 -3.12285 -0.00353 3.12659 -3.13777 -0.00765 -3.12834 0.01018 0.00266 3.14118 3.13512 0.00909 0.00617 -3.11986 0.00359 3.14113 -3.13495 0.00259 0.00028 -3.13904 3.12496 -0.01436 1.97935 -2.06447 -0.03803 -1.14577 1.09360 3.12004 -0.00512 3.13423 3.14049 -0.00334 -3.13941 0.00007 0.00111 3.14060 0.00048 -3.13835 3.13997 0.00114 0.00061 3.10952 3.13946 -0.03481 -0.92147 -2.98479 1.17684 2.25590 0.19258 -1.92898 1.15887 -3.02872 -0.93336 -1.08549 1.01010 3.10546 -3.12836 -1.03277 1.06259 3.04761 -1.14190 0.95113 -0.99531 1.09837 -3.09179 1.04495 3.13863 -1.05153 0.00001 0.00001 0.00002 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00002 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 -0.00002 0.00001 0.00000 0.00003 0.00003 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -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 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00002 0.00002 -0.00002 0.00001 -0.00001 -0.00000 0.00001 0.00001 -0.00000 -0.00002 0.00000 0.00002 -0.00001 -0.00000 0.00000 0.00001 0.00001 0.00000 -0.00002 -0.00002 0.00001 0.00006 -0.00000 -0.00003 -0.00000 -0.00003 0.00001 0.00000 0.00002 0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00000 0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00002 0.00000 0.00001 0.00000 -0.00002 -0.00002 -0.00001 -0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00002 0.00001 0.00001 0.00001 -0.00003 -0.00001 -0.00002 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 0.00004 0.00002 0.00003 0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00005 0.00003 -0.00000 -0.00003 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00011 -0.00009 0.00002 0.00002 0.00010 -0.00007 -0.00003 0.00003 0.00003 0.00002 -0.00004 -0.00003 0.00002 -0.00000 0.00005 -0.00005 -0.00000 -0.00005 0.00005 -0.00001 -0.00000 -0.00001 0.00001 0.00002 -0.00003 0.00001 -0.00000 0.00001 -0.00000 -0.00002 -0.00012 0.00013 -0.00002 0.00002 0.00000 0.00002 -0.00007 0.00005 0.00001 0.00001 -0.00002 -0.00003 0.00003 0.00000 -0.00001 -0.00000 0.00002 -0.00002 -0.00018 0.00022 -0.00015 0.00002 0.00000 -0.00003 0.00003 0.00012 -0.00009 0.00013 -0.00002 0.00007 -0.00004 -0.00007 -0.00004 0.00006 0.00003 0.00010 -0.00011 -0.00004 -0.00012 0.00035 0.00004 -0.00016 0.00003 -0.00013 0.00043 -0.00025 0.00089 0.00020 -0.00034 -0.00078 -0.00040 -0.00096 0.00011 -0.00045 -0.00035 -0.00031 0.00051 0.00055 0.00002 0.00015 -0.00092 -0.00079 0.00011 0.00038 0.00015 -0.00012 0.00012 -0.00015 0.00029 0.00007 0.00034 0.00012 -0.00050 -0.00030 -0.00020 -0.00000 -0.00020 -0.00020 0.00002 0.00002 0.00034 0.00059 0.00013 0.00038 -0.00259 -0.00246 -0.00249 -0.00238 -0.00225 -0.00228 -0.00015 -0.00040 -0.00014 -0.00040 -0.00013 -0.00026 -0.00000 -0.00013 0.00005 0.00021 -0.00009 0.00008 0.00027 0.00084 0.00011 0.00068 -0.00026 -0.00016 -0.00032 -0.00090 -0.00079 -0.00095 0.00097 0.00110 0.00111 0.00080 0.00093 0.00094 0.00088 0.00101 0.00102 0.00121 0.00115 0.00123 0.00126 0.00120 0.00127 0.00120 0.00114 0.00122 0.00002 0.00002 0.00004 0.00002 0.00003 0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00005 0.00003 -0.00000 -0.00003 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00011 -0.00009 0.00002 0.00002 0.00010 -0.00007 -0.00003 0.00003 0.00003 0.00002 -0.00004 -0.00003 0.00002 -0.00000 0.00005 -0.00005 -0.00000 -0.00005 0.00005 -0.00001 -0.00000 -0.00001 0.00001 0.00002 -0.00003 0.00001 -0.00000 0.00001 -0.00000 -0.00002 -0.00012 0.00013 -0.00002 0.00002 0.00000 0.00002 -0.00007 0.00005 0.00001 0.00001 -0.00002 -0.00003 0.00003 0.00000 -0.00001 -0.00000 0.00002 -0.00002 -0.00018 0.00022 -0.00015 0.00002 0.00000 -0.00003 0.00003 0.00012 -0.00009 0.00013 -0.00002 0.00007 -0.00004 -0.00007 -0.00004 0.00006 0.00003 0.00010 -0.00011 -0.00004 -0.00012 0.00035 0.00004 -0.00016 0.00003 -0.00013 0.00043 -0.00025 0.00089 0.00020 -0.00034 -0.00078 -0.00040 -0.00096 0.00011 -0.00045 -0.00035 -0.00031 0.00051 0.00055 0.00002 0.00015 -0.00092 -0.00079 0.00011 0.00038 0.00015 -0.00012 0.00012 -0.00015 0.00029 0.00007 0.00034 0.00012 -0.00050 -0.00030 -0.00020 -0.00000 -0.00020 -0.00020 0.00002 0.00002 0.00034 0.00059 0.00013 0.00038 -0.00259 -0.00246 -0.00249 -0.00238 -0.00225 -0.00228 -0.00015 -0.00040 -0.00014 -0.00040 -0.00013 -0.00026 -0.00000 -0.00013 0.00005 0.00021 -0.00009 0.00008 0.00027 0.00084 0.00011 0.00068 -0.00026 -0.00016 -0.00032 -0.00090 -0.00079 -0.00095 0.00097 0.00110 0.00111 0.00080 0.00093 0.00094 0.00088 0.00101 0.00102 0.00121 0.00115 0.00123 0.00126 0.00120 0.00127 0.00120 0.00114 0.00122 2.64362 2.63779 2.61374 2.74537 2.63702 2.53303 2.64154 2.62967 2.60196 2.63391 2.04734 2.61905 2.77948 2.64006 2.04638 2.04781 2.04830 2.62019 2.04979 2.65296 2.63960 2.05083 3.08370 2.73851 2.71054 2.32876 2.82717 2.82469 1.93938 2.05621 2.05705 2.05541 2.05710 2.05613 2.05532 1.92526 2.21074 2.14719 1.85353 2.06949 2.36017 1.84783 1.81695 2.40326 2.06294 1.98117 2.15942 2.14253 2.07993 2.10788 2.09537 2.08011 2.03092 2.17203 2.12651 2.08561 2.07105 2.07432 2.11542 2.09344 2.11624 2.04864 2.11831 2.08310 2.11941 2.08068 2.15260 2.07502 2.05556 1.96549 2.13849 2.17874 1.90484 1.90553 1.93767 1.89033 1.90315 1.92163 1.96200 1.97003 1.82849 1.96042 1.86378 1.86812 1.89405 1.89387 1.88954 1.92811 1.92717 1.93000 1.89329 1.89683 1.89019 1.92531 1.93086 1.92637 0.00638 -3.13838 -3.13514 0.00329 -0.00836 3.13316 -0.00284 -3.11318 3.13884 0.02850 -0.00193 3.13008 -3.13958 -0.00757 3.14100 -0.00153 -0.00490 3.13575 0.00725 -3.12247 -0.00337 3.12648 -3.13765 -0.00779 -3.12805 0.01025 0.00300 3.14130 3.13462 0.00878 0.00597 -3.11986 0.00339 3.14093 -3.13493 0.00261 0.00062 -3.13845 3.12509 -0.01398 1.97676 -2.06693 -0.04051 -1.14815 1.09135 3.11776 -0.00526 3.13384 3.14035 -0.00374 -3.13954 -0.00019 0.00111 3.14046 0.00053 -3.13814 3.13988 0.00122 0.00088 3.11036 3.13957 -0.03413 -0.92174 -2.98495 1.17652 2.25500 0.19180 -1.92992 1.15984 -3.02762 -0.93225 -1.08469 1.01103 3.10641 -3.12748 -1.03176 1.06361 3.04882 -1.14074 0.95236 -0.99405 1.09957 -3.09051 1.04615 3.13977 -1.05031 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000055 0.000011 0.009579 0.001931 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.029165e-07 0.000000 1.398935 0.000000 1.395852 2.293676 0.000000 2.280694 1.452780 2.290350 0.000000 2.183721 2.248171 1.340421 1.397851 0.000000 3.667146 2.652805 3.569093 1.391557 2.393460 0.000000 3.517423 3.580939 2.396269 2.435714 1.376901 2.801245 0.000000 4.578490 3.835432 4.068452 2.402058 2.731463 1.393805 2.396036 0.000000 4.268302 3.020709 4.444983 2.157054 3.386875 1.083404 3.884481 2.151529 0.000000 4.540652 4.215107 3.636979 2.809255 2.382777 2.439055 1.385935 1.397045 3.414818 0.000000 5.616816 4.766795 5.151219 3.382696 3.814313 2.145148 3.371437 1.082899 2.469612 2.139087 0.000000 5.556304 5.295754 4.542923 3.892708 3.375017 3.413762 2.156755 2.153459 4.298110 1.083670 2.457379 0.000000 2.402446 1.395436 3.595946 2.633629 3.635858 3.472868 4.943514 4.818993 3.410641 5.439562 5.604077 6.521745 0.000000 3.397842 2.165981 4.459371 2.990606 4.232252 3.401887 5.421982 4.795659 3.002804 5.662763 5.408022 6.718523 1.083916 0.000000 2.702184 2.376808 4.088592 3.804309 4.528042 4.807296 5.898370 6.114221 4.797121 6.591158 6.950329 7.672318 1.386543 2.159201 0.000000 3.786450 3.365380 5.173193 4.739391 5.570698 5.599724 6.931501 6.956062 5.417550 7.547332 7.715181 8.630928 2.138601 2.482626 1.084701 0.000000 2.312992 2.760641 3.638425 4.171660 4.467410 5.410614 5.822665 6.573503 5.650788 6.765524 7.526075 7.812273 2.433833 3.421486 1.403881 2.152655 0.000000 1.383108 2.486097 2.442523 3.631841 3.511270 5.000954 4.784045 5.959906 5.499584 5.890173 6.992366 6.880385 2.894595 3.978494 2.465209 3.429680 1.396814 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Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 3.01D-14 1.00D-09 XBig12= 1.36D+02 5.96D+00. AX will form 48 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 3.01D-14 1.00D-09 XBig12= 1.66D+01 5.34D-01. 99 vectors produced by pass 2 Test12= 3.01D-14 1.00D-09 XBig12= 4.40D-01 1.11D-01. 99 vectors produced by pass 3 Test12= 3.01D-14 1.00D-09 XBig12= 4.40D-03 9.71D-03. 99 vectors produced by pass 4 Test12= 3.01D-14 1.00D-09 XBig12= 5.09D-05 7.02D-04. 99 vectors produced by pass 5 Test12= 3.01D-14 1.00D-09 XBig12= 4.16D-07 5.97D-05. 98 vectors produced by pass 6 Test12= 3.01D-14 1.00D-09 XBig12= 2.86D-09 4.41D-06. 48 vectors produced by pass 7 Test12= 3.01D-14 1.00D-09 XBig12= 1.59D-11 2.41D-07. 5 vectors produced by pass 8 Test12= 3.01D-14 1.00D-09 XBig12= 9.25D-14 1.87D-08. 3 vectors produced by pass 9 Test12= 3.01D-14 1.00D-09 XBig12= 5.88D-16 1.94D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 748 with 102 vectors. Isotropic polarizability for W= 0.000000 219.07 Bohr**3. 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2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 21 N 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 22 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 23 H 1S 2S 3S 4S 5PX 5PY 5PZ 24 H 1S 2S 3S 4S 5PX 5PY 5PZ 25 H 1S 2S 3S 4S 5PX 5PY 5PZ 26 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 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 30 F 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 31 F 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 32 H 1S 2S 3S 4S 5PX 5PY 5PZ 33 H 1S 2S 3S 4S 5PX 5PY 5PZ 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 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 O 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|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 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|8 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|9 H 1S|2S|3S|4S|5PX|5PY|5PZ|10 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|11 H 1S|2S|3S|4S|5PX|5PY|5PZ|12 H 1S|2S|3S|4S|5PX|5PY|5PZ|13 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|14 H 1S|2S|3S|4S|5PX|5PY|5PZ|15 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|16 H 1S|2S|3S|4S|5PX|5PY|5PZ|17 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|18 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|19 H 1S|2S|3S|4S|5PX|5PY|5PZ|20 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|21 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|22 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|23 H 1S|2S|3S|4S|5PX|5PY|5PZ|24 H 1S|2S|3S|4S|5PX|5PY|5PZ|25 H 1S|2S|3S|4S|5PX|5PY|5PZ|26 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|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|30 F 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|31 F 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|32 H 1S|2S|3S|4S|5PX|5PY|5PZ|33 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10461 0.88444 0.21579 0.21628 0.18744 0.76664 0.49914 0.49844 0.47443 0.46222 0.02755 0.13119 0.37293 0.30229 -0.02133 0.31478 0.02942 0.00721 0.01866 0.01370 0.03171 0.04328 1.10430 0.88476 0.22323 0.23783 0.18447 0.75067 0.51658 0.53425 0.47582 0.36586 0.16853 0.17518 0.38117 -0.90324 -0.22716 -0.03668 -0.04843 0.00469 0.01095 0.01183 0.02799 0.01834 1.08452 0.90856 0.26787 0.33696 0.36384 0.99472 0.60175 0.71481 0.75605 0.87016 0.35379 0.48667 0.60828 -0.12038 -0.10964 -0.09851 -0.06610 0.00209 0.00265 0.00226 0.00265 0.00764 1.10436 0.88468 0.23316 0.23365 0.17546 0.75710 0.53277 0.52875 0.45622 0.38604 0.21838 0.15772 0.36479 -0.78778 -0.11697 -0.09236 -0.04730 0.00462 0.01445 0.00911 0.02805 0.02013 1.10444 0.88454 0.22043 0.23208 0.18346 0.76216 0.50238 0.52558 0.47166 0.39324 -0.01811 0.09782 0.33578 0.44002 0.20962 0.22847 0.08554 0.00765 0.02432 0.01781 0.03545 0.03870 1.10442 0.88469 0.23497 0.23477 0.16654 0.75548 0.53224 0.52771 0.42913 0.46735 0.14949 0.22644 0.34900 0.28636 -0.13764 0.19908 0.03756 0.00385 0.01116 0.00457 0.02108 0.01833 1.10434 0.88470 0.24704 0.18558 0.20806 0.74508 0.54501 0.45639 0.51616 0.40807 0.22469 0.01716 0.40695 0.21678 -0.20337 0.32892 -0.08630 0.00617 0.01454 0.00901 0.03365 0.02147 1.10440 0.88476 0.23504 0.23049 0.17224 0.75229 0.52853 0.52199 0.44181 0.44623 0.21463 0.20290 0.37027 0.15895 0.02365 0.02798 0.00986 0.00387 0.00724 0.00779 0.01694 0.02191 0.27072 0.49353 0.02263 -0.01348 0.00451 0.01478 0.00558 1.10437 0.88470 0.23055 0.23524 0.17533 0.75086 0.51907 0.53061 0.44611 0.45544 0.22504 0.15819 0.37309 -0.01076 0.04635 0.06333 0.03437 0.00402 0.00518 0.01220 0.01601 0.02017 0.27162 0.49002 0.01095 -0.05201 0.00985 0.00899 0.00602 0.27054 0.49042 0.03014 -0.02540 0.01440 0.00498 0.00625 1.10438 0.88472 0.23615 0.22981 0.17342 0.75140 0.53245 0.51795 0.44240 0.46119 0.15673 0.22927 0.37098 0.06757 -0.08880 0.18584 0.05189 0.00384 0.01162 0.00439 0.01999 0.01934 0.27166 0.49774 0.04015 -0.01835 0.00465 0.01422 0.00621 1.10441 0.88473 0.23339 0.23441 0.16944 0.75371 0.52368 0.52803 0.43420 0.43964 0.19733 0.20413 0.37795 0.19016 0.06212 0.03071 0.01212 0.00376 0.00746 0.00748 0.01652 0.02303 0.27263 0.49508 0.02906 -0.04482 0.00974 0.00878 0.00596 1.10447 0.88470 0.23456 0.23444 0.16326 0.75772 0.53109 0.52859 0.41988 0.47173 0.28097 0.14713 0.36368 -0.36634 0.05262 -0.08458 0.01282 0.00369 0.00409 0.00997 0.02430 0.01748 1.10451 0.88459 0.22423 0.25412 0.15164 0.76430 0.51522 0.57916 0.39725 0.53255 0.14774 0.22275 0.33112 0.16128 0.05501 0.31427 0.00501 0.00375 0.00916 0.00875 0.01793 0.01643 0.27222 0.48415 0.02938 -0.04416 0.01369 0.00533 0.00543 1.13245 0.85517 0.12704 0.16292 0.15713 0.60875 0.28111 0.37836 0.35230 0.09673 0.08765 0.09387 0.10711 -0.01631 -0.00671 0.01358 0.01934 0.04901 0.05225 0.03265 0.06231 0.04485 1.09542 0.89598 0.27082 0.25734 0.25577 0.85783 0.62106 0.60697 0.60592 0.68346 0.44446 0.37925 0.37864 -0.39266 0.00777 0.03360 -0.06674 0.00966 0.00586 0.00872 0.00819 0.00640 1.10440 0.88480 0.22476 0.22848 0.18238 0.74241 0.53352 0.53964 0.45489 0.53673 0.31251 0.32316 0.17853 0.07767 -0.01931 0.04761 -0.02627 0.01509 0.01336 0.00853 0.01208 0.00597 0.27099 0.46842 0.00799 -0.00316 0.01261 0.00574 0.00346 0.27021 0.46904 0.01334 0.00226 0.00466 0.01401 0.00319 0.26914 0.46686 -0.00392 -0.00119 0.00721 0.00544 0.00923 1.10439 0.88481 0.21634 0.22776 0.19182 0.74176 0.51811 0.53827 0.47205 0.53862 0.28566 0.32179 0.20802 0.05783 -0.02596 0.04050 -0.02439 0.01346 0.01446 0.00795 0.01247 0.00673 0.27019 0.46911 0.01329 0.00115 0.00441 0.01399 0.00345 0.27100 0.46780 0.01051 0.00094 0.01253 0.00578 0.00353 0.26934 0.46828 -0.00422 -0.00280 0.00583 0.00530 0.01072 1.07784 0.91685 0.39829 0.40118 0.38080 1.07029 0.79291 0.79638 0.76919 0.89920 0.61542 0.61851 0.56329 -0.13233 0.05487 0.04966 0.02056 0.00055 0.00066 0.00066 0.00024 0.00033 1.07784 0.91685 0.35870 0.41162 0.41030 1.07078 0.73881 0.81157 0.81134 0.89247 0.49854 0.64503 0.63767 -0.10132 0.03432 0.04391 0.05227 0.00038 0.00056 0.00003 0.00107 0.00058 0.26540 0.55543 0.30332 -0.00416 0.00135 0.00246 0.00673 0.26169 0.36719 -0.08177 -0.03516 0.02242 0.00927 0.00666 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 C C O C C C C C H C H H C H C H C C H B N C H H H C H H H F F H H -0.580830 1.139079 0.029357 0.934977 -0.783020 -0.506589 -0.290107 -0.383755 0.201726 -0.279469 0.254558 0.208668 -0.366554 0.183716 -0.438413 0.223580 0.203747 -0.700775 0.233973 0.308434 0.026276 -0.380947 0.233953 0.223283 0.247244 -0.352448 0.224399 0.227898 0.247550 -0.295345 -0.313327 -0.130532 0.449695 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 10 13 15 17 18 20 21 22 26 30 31 C C O C C C C C C C C C C B N C C F F -0.580830 1.139079 0.029357 0.934977 -0.783020 -0.304862 -0.290107 -0.129197 -0.070801 -0.182838 -0.214833 0.437720 -0.700775 0.177902 0.475971 0.323532 0.347398 -0.295345 -0.313327 0.00000 296.267 -6.097 232.811 -5.074 -1.947 128.143 260.003 -0.120 227.170 -3.717 -1.143 135.077 -8.6889 0.0006 0.0010 0.0011 8.1449 10.4035 50.9589 59.0291 66.0765 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 49.8268 58.4063 65.1097 80.5859 84.9083 134.9491 148.7293 175.4391 254.3533 257.3323 267.0606 279.0492 283.9885 297.1197 308.2439 332.4378 373.2915 434.3589 451.9652 479.2919 506.0096 559.5735 578.7716 581.0172 594.3498 621.0596 637.3713 676.5441 703.7994 754.2765 761.5362 782.9327 802.4206 816.8091 854.6501 883.2663 884.9700 896.3381 925.8709 926.3715 946.4298 981.5773 999.8058 1009.0534 1027.6261 1071.1921 1075.8830 1086.2142 1097.3701 1104.1286 1155.5698 1174.7773 1182.1002 1193.4918 1197.4072 1206.2325 1254.0228 1273.4481 1277.8803 1312.6060 1336.3390 1355.1459 1390.7926 1434.4928 1444.4450 1456.1243 1460.7836 1485.4261 1490.7784 1501.4993 1505.0182 1509.7385 1518.8230 1536.1496 1547.5905 1652.2387 1666.5239 1669.5998 1720.7006 2323.0202 3089.4748 3092.9735 3183.9714 3193.3494 3195.5244 3197.8738 3201.5810 3204.3482 3205.8762 3209.3909 3212.5363 3225.0344 3428.0758 4.4015 9.8453 3.5739 4.8950 5.2648 4.6313 4.4992 4.1554 1.6218 2.8294 2.2730 1.7869 3.3139 4.3793 2.4376 6.7009 4.1795 3.4395 9.1631 4.2216 4.8370 3.5287 3.8362 7.0028 5.4800 4.8071 4.2649 5.1143 6.8783 1.9674 5.5843 1.6911 2.6429 2.6998 5.6937 5.0677 5.6428 5.8197 2.1629 1.9537 1.3986 3.2518 1.3219 1.3311 2.1712 1.9574 1.1809 1.8979 1.5156 1.7035 2.2443 1.6526 1.3600 1.7721 1.5486 2.3057 2.3412 1.6976 2.2111 2.1815 2.7718 6.5008 3.5358 2.5934 1.1704 1.3995 1.3019 1.1598 1.0438 1.3241 1.6989 1.0417 1.1375 2.9501 3.2075 7.0980 8.0475 7.2688 8.2498 1.0766 1.0310 1.0314 1.0864 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