Gaussian 16 GINC-IRENE5847 PENASFRA cyclo_biphenylene AS64L-G16RevC.02 24-Apr-2023 Gaussian 16 7-Dec-2021 AS64L-G16RevC.02 RwB97XD GenECP FOpt # opt freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosymm pop=(regular,orbitals=20,nbo) optcyc=300 scfcyc=300 253.0209999999999 0 1 AuxInfo=1/0/N:21,25,39,33,36,14,7,12,5,16,9,31,29,2,3,17,6,1,4,19,20/E:(1,2)(4,5)(12,13)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:43nC3C3C3C3C3C3C3HC3HHC3HC3HC3C3HBNCHHHCHHHCHCHCHHCHHCHHHH/rB:s1;s2;s1s3;s3;s4;s5;s5;s6s7;s7;s9;s2;s12;s12;s14;s14;s1s16;s16;s17;s6;s20;s21;s21;s21;s20;s25;s25;s25;s19;s29;s19;s31;s31;s33;s33;s29;s36;s36;s33s36;s39;s39;s29;s31;/rC:1.8767,2.4914,-.0508;2.0086,2.5192,-1.4618;1.6862,3.9913,-1.4591;1.4837,3.9459,-.0619;1.5738,5.1366,-2.1973;1.0422,5.0379,.6613;1.2074,6.2816,-1.4573;1.7444,5.1844,-3.2654;.9405,6.2375,-.1;1.1012,7.2312,-1.9708;.6222,7.151,.3857;2.347,1.4145,-2.186;2.4603,1.4186,-3.2638;2.5509,.2285,-1.4338;2.8068,-.6881,-1.954;2.4518,.2179,-.0575;2.1438,1.3808,.719;2.645,-.7143,.4645;2.3357,1.3733,2.2678;.6922,4.9541,2.0117;.359,6.1864,2.6985;-.592,6.628,2.3598;.2757,5.9773,3.7666;1.1548,6.9209,2.5646;-.212,3.8578,2.3291;-.3694,3.8168,3.4076;-1.1898,3.9803,1.8395;.207,2.9011,2.0142;3.0067,2.5713,3.0284;2.9011,3.4855,2.4825;2.2501,.0873,3.1673;1.6969,-.6799,2.667;3.728,-.3601,3.3765;3.7645,-1.1654,4.1208;4.0754,-.8008,2.4342;4.4903,2.0828,3.0337;4.829,1.9772,1.9948;5.1189,2.8617,3.4809;4.7123,.7562,3.7754;5.7326,.4087,3.5822;4.6623,.9344,4.8506;2.6245,2.6621,4.0237;1.796,.321,4.1075; /ccc/products/gaussian-16-C.02/system/default/g16/g16 Output=cyclo_biphenylene.log nprocshared=128 mem=30GB chk=cyclo_biphenylene.chk # opt freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosymm pop=(regula 1/6=300,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=7,11=2,16=1,17=8,25=1,30=1,70=2201,71=1,72=13,74=-58/1,2,3 4//1 5/5=2,7=300,38=5,53=13/2 6/28=1,40=1,96=20/1,7 7/30=1/1,2,3,16 1/6=300,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,70=2205,71=1,72=13,74=-58,82=7/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=300,38=5,53=13/2 7/30=1/1,2,3,16 1/6=300,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/19=2,28=1,40=1,96=20/1,7 99/9=1/99 cyclo_biphenylene 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 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 1 2 2 3 3 4 5 5 6 6 7 7 9 12 12 14 14 16 16 17 19 19 20 20 21 21 21 25 25 25 29 29 29 31 31 31 33 33 33 36 36 36 39 39 2 4 17 3 12 4 5 6 7 8 9 20 9 10 11 13 14 15 16 17 18 19 29 31 21 25 22 23 24 26 27 28 30 36 42 32 33 43 34 35 39 37 38 39 40 41 1.4175 1.5067 1.3774 1.507 1.3635 1.4126 1.3672 1.3821 1.4116 1.0827 1.4244 1.3975 1.384 1.0848 1.0825 1.0837 1.4192 1.0845 1.3799 1.4319 1.0857 1.5607 1.5697 1.5717 1.4496 1.4561 1.1019 1.0916 1.0912 1.0907 1.1003 1.0909 1.07 1.562 1.07 1.07 1.5582 1.07 1.0971 1.0967 1.5408 1.0978 1.0963 1.5361 1.095 1.091 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 2 2 4 1 1 3 2 2 4 1 1 3 3 3 7 4 4 9 5 5 9 6 6 7 2 2 13 12 12 15 14 14 17 1 1 16 17 17 29 6 6 21 20 20 20 22 22 23 20 20 20 26 26 27 19 19 19 30 30 36 19 19 19 32 32 33 31 31 31 34 34 35 29 29 29 37 37 38 33 33 33 36 36 40 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 9 9 9 12 12 12 14 14 14 16 16 16 17 17 17 19 19 19 20 20 20 21 21 21 21 21 21 25 25 25 25 25 25 29 29 29 29 29 29 31 31 31 31 31 31 33 33 33 33 33 33 36 36 36 36 36 36 39 39 39 39 39 39 4 17 17 3 12 12 4 5 5 3 6 6 7 8 8 9 20 20 9 10 10 7 11 11 13 14 14 15 16 16 17 18 18 16 19 19 29 31 31 21 25 25 22 23 24 23 24 24 26 27 28 27 28 28 30 36 42 36 42 42 32 33 43 33 43 43 34 35 39 35 39 39 37 38 39 38 39 39 36 40 41 40 41 41 89.8853 123.6477 146.4128 89.8554 122.4055 147.7176 90.059 146.6084 123.3118 90.0538 147.3647 122.5468 114.6929 123.8228 121.4841 114.1098 122.5653 123.301 122.5691 119.164 118.2433 122.4932 119.4691 118.0236 123.4416 115.5434 121.0149 119.0736 121.6534 119.2656 123.3723 118.2533 118.3509 113.1716 125.616 120.5177 121.9846 124.4162 111.747 117.6746 114.2875 113.2032 113.1712 108.5639 110.2686 108.1553 108.7777 107.7431 109.4786 111.7748 111.0251 108.4203 107.9335 108.0937 111.265 99.7276 111.265 111.265 111.5227 111.265 110.3185 105.0771 110.3185 110.3185 110.3736 110.3185 109.473 107.484 115.6348 106.1062 109.5625 108.1321 108.6605 108.8918 114.1409 106.1131 109.2266 109.4976 114.1036 108.6427 110.1336 108.873 109.1626 105.5675 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 4 4 17 17 2 2 17 17 2 2 4 4 1 1 12 12 1 1 3 3 2 2 5 5 2 2 4 4 1 1 3 3 3 3 8 8 4 4 20 20 4 4 9 9 5 5 10 10 2 2 13 13 12 12 15 15 14 14 18 18 1 1 16 16 17 17 17 31 31 31 17 17 17 29 29 29 6 6 6 25 25 25 6 6 6 21 21 21 19 19 19 30 30 30 42 42 42 19 19 19 32 32 32 43 43 43 31 31 31 34 34 34 35 35 35 29 29 29 37 37 37 38 38 38 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 12 12 12 12 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 29 29 29 29 29 29 29 29 29 31 31 31 31 31 31 31 31 31 33 33 33 33 33 33 33 33 33 36 36 36 36 36 36 36 36 36 2 2 2 2 4 4 4 4 17 17 17 17 3 3 3 3 12 12 12 12 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 20 20 20 20 9 9 9 9 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 29 29 29 29 29 29 31 31 31 31 31 31 21 21 21 21 21 21 25 25 25 25 25 25 36 36 36 36 36 36 36 36 36 33 33 33 33 33 33 33 33 33 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 3 12 3 12 3 6 3 6 16 19 16 19 4 5 4 5 13 14 13 14 1 6 1 6 7 8 7 8 9 20 9 20 9 10 9 10 7 11 7 11 21 25 21 25 6 11 6 11 15 16 15 16 17 18 17 18 1 19 1 19 29 31 29 31 30 36 42 30 36 42 32 33 43 32 33 43 22 23 24 22 23 24 26 27 28 26 27 28 37 38 39 37 38 39 37 38 39 34 35 39 34 35 39 34 35 39 36 40 41 36 40 41 36 40 41 33 40 41 33 40 41 33 40 41 2.8024 -178.4441 -175.166 3.5875 -2.9899 174.5163 173.9521 -8.5417 -5.3614 165.0651 178.3128 -11.2607 -2.9893 175.1045 178.9812 -2.925 -179.4815 0.3865 -1.8157 178.0523 2.8121 -175.5928 -175.9327 5.6625 -179.0375 1.1411 -1.3187 178.8599 176.998 -4.7283 -5.9608 172.3129 -2.0312 179.7693 177.7948 -0.4047 2.641 -178.7566 -175.6183 2.9841 174.5332 -49.0191 -7.3521 129.0957 1.351 -177.2706 179.5664 0.9448 179.0333 -1.9634 -1.0953 177.9081 -0.1722 -178.3771 178.8293 0.6244 3.7258 -167.2446 -178.071 10.9586 -34.218 162.572 135.5588 -27.6513 25.2847 -92.2041 150.3072 -169.5812 72.93 -44.5588 -21.3779 97.5187 -143.5848 173.9169 -67.1866 51.71 69.3142 -170.6013 -52.7799 -67.5835 52.501 170.3223 175.5218 -64.3319 56.4537 -46.0755 74.0707 -165.1437 60.9026 176.0649 -61.2546 -56.5861 58.5761 -178.7434 178.3914 -66.4464 56.2342 171.4626 -73.7104 47.1576 -69.6408 45.1862 166.0541 52.5661 167.3931 -71.739 -40.4213 -162.0848 82.7422 -164.6798 73.6567 -41.5163 80.0959 -41.5676 -156.7406 48.855 170.3914 -74.8338 -72.9913 48.5451 163.3199 171.2047 -67.2589 47.5159 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 29 out of a maximum of 258 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00154 0.00247 0.00433 0.00557 0.00664 0.00945 0.01229 0.01402 0.01435 0.01521 0.01702 0.01813 0.01889 0.01937 0.01948 0.01984 0.02037 0.02093 0.02104 0.02116 0.02135 0.02242 0.02289 0.02301 0.02384 0.02702 0.03024 0.03263 0.03537 0.04235 0.04747 0.04808 0.05151 0.05571 0.06003 0.06967 0.07193 0.07217 0.07402 0.07713 0.08038 0.08127 0.08178 0.08335 0.08878 0.09233 0.09488 0.10253 0.12046 0.12352 0.15829 0.15865 0.15971 0.15993 0.15999 0.16001 0.16003 0.16007 0.16030 0.16051 0.16131 0.16250 0.16935 0.17829 0.19651 0.20533 0.21391 0.21899 0.22069 0.22235 0.23505 0.23665 0.24645 0.24859 0.24998 0.25192 0.25751 0.26438 0.27291 0.27565 0.28649 0.28768 0.28933 0.30335 0.31484 0.33425 0.33661 0.33960 0.33992 0.34092 0.34131 0.34397 0.34565 0.34627 0.34668 0.34756 0.34806 0.35104 0.35242 0.35423 0.35451 0.35462 0.35549 0.35673 0.35879 0.36084 0.37372 0.37494 0.38015 0.38531 0.38891 0.39589 0.40448 0.41834 0.42773 0.43921 0.45965 0.47066 0.47735 0.48820 0.50461 0.51134 0.54965 -3.07132231e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 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 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 2.67708 2.85171 2.60015 2.85019 2.57766 2.66763 2.58445 2.60888 2.66780 2.04616 2.68981 2.64734 2.61585 2.04984 2.04624 2.04777 2.67978 2.04967 2.61036 2.70191 2.05242 2.96429 2.96648 2.96993 2.73866 2.75157 2.08231 2.06344 2.06195 2.06538 2.07982 2.05945 2.07245 2.90378 2.08666 2.07223 2.90046 2.08755 2.06897 2.07342 2.89284 2.07330 2.06920 2.89244 2.06877 2.07686 1.56817 2.16115 2.55369 1.56939 2.13592 2.57764 1.57205 2.56022 2.15030 1.57213 2.57133 2.13966 2.00430 2.15980 2.11909 1.99518 2.13494 2.15306 2.13779 2.08003 2.06514 2.13652 2.08423 2.06230 2.15639 2.01397 2.11283 2.07789 2.12687 2.07840 2.15066 2.06286 2.06938 1.97615 2.18535 2.11852 2.07667 2.10784 2.09724 2.05610 2.01200 1.96606 1.97318 1.89431 1.92524 1.88481 1.89996 1.88391 1.91335 1.94907 1.93197 1.89734 1.88784 1.88280 1.92535 2.01927 1.83329 1.94421 1.80148 1.92444 1.96023 2.01135 1.80106 1.95468 1.81298 1.90495 1.93037 1.90935 1.95102 1.85504 1.92298 1.89215 1.90812 1.92896 1.96419 1.85192 1.88578 1.92092 1.94739 1.91794 1.90787 1.91658 1.91316 1.85877 0.03667 -3.12237 -3.08962 0.03452 -0.03918 3.08904 3.07949 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-0.00002 -0.00000 0.00000 -0.00006 -0.00006 0.00001 0.00000 0.00001 0.00000 0.00002 0.00013 0.00002 0.00013 0.00012 0.00019 -0.00001 0.00006 0.00021 0.00034 0.00032 0.00014 0.00026 0.00025 -0.00050 -0.00036 -0.00051 -0.00042 -0.00028 -0.00043 -0.00013 -0.00013 -0.00013 -0.00047 -0.00048 -0.00047 -0.00042 -0.00040 -0.00043 -0.00010 -0.00008 -0.00011 -0.00011 -0.00014 -0.00011 0.00000 -0.00003 -0.00000 -0.00008 -0.00011 -0.00008 0.00015 0.00017 0.00015 0.00032 0.00035 0.00033 0.00035 0.00037 0.00035 0.00001 -0.00000 0.00001 0.00003 0.00001 0.00003 0.00000 -0.00001 0.00000 -0.00002 -0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 2.67708 2.85169 2.60015 2.85019 2.57765 2.66764 2.58443 2.60889 2.66782 2.04616 2.68984 2.64725 2.61583 2.04984 2.04624 2.04778 2.67978 2.04967 2.61036 2.70193 2.05242 2.96429 2.96657 2.96988 2.73863 2.75153 2.08231 2.06344 2.06195 2.06538 2.07982 2.05946 2.07245 2.90381 2.08666 2.07224 2.90047 2.08760 2.06896 2.07342 2.89285 2.07330 2.06920 2.89243 2.06876 2.07687 1.56818 2.16116 2.55367 1.56938 2.13591 2.57766 1.57205 2.56020 2.15031 1.57213 2.57134 2.13966 2.00429 2.15981 2.11908 1.99517 2.13499 2.15303 2.13779 2.08002 2.06514 2.13653 2.08421 2.06231 2.15639 2.01397 2.11282 2.07789 2.12687 2.07840 2.15066 2.06285 2.06938 1.97614 2.18542 2.11845 2.07661 2.10791 2.09724 2.05615 2.01211 1.96614 1.97320 1.89432 1.92525 1.88480 1.89995 1.88391 1.91338 1.94909 1.93198 1.89733 1.88783 1.88276 1.92534 2.01921 1.83334 1.94417 1.80156 1.92445 1.96034 2.01133 1.80093 1.95472 1.81301 1.90491 1.93036 1.90935 1.95103 1.85506 1.92298 1.89213 1.90809 1.92895 1.96422 1.85191 1.88578 1.92093 1.94739 1.91795 1.90786 1.91659 1.91317 1.85876 0.03673 -3.12234 -3.08953 0.03458 -0.03924 3.08918 3.07938 -0.07539 -0.06235 2.99426 3.10690 -0.11968 -0.03926 3.05877 3.12995 -0.05520 -3.13198 0.01026 -0.02309 3.11915 0.03686 -3.09629 -3.07615 0.07388 -3.10826 0.03180 -0.01873 3.12133 3.08101 -0.06336 -0.07622 3.06260 -0.02520 3.13988 3.11789 -0.00022 0.03257 -3.12687 -3.10622 0.01753 2.97099 -0.92205 -0.17364 2.21651 0.01809 -3.10587 3.13639 0.01243 3.12812 -0.02063 -0.01284 3.12159 -0.01150 -3.12675 3.12293 0.00768 0.05128 -3.00900 -3.11675 0.10615 -0.79551 2.28873 2.25459 -0.94436 -0.72926 -2.95575 1.20127 2.46933 0.24284 -1.88332 0.65483 2.92164 -1.28689 -2.54479 -0.27799 1.79667 1.23304 -2.95949 -0.89884 -1.17585 0.91481 2.97546 2.80962 -1.36967 0.72842 -1.04526 1.05864 -3.12646 1.48351 -2.76751 -0.61206 -0.73357 1.29860 -2.82914 -2.72296 -0.69079 1.46466 2.82927 -1.41634 0.67958 -1.18437 0.85320 2.94912 0.81333 2.85090 -1.33636 -1.08766 3.06531 1.03131 3.04166 0.91144 -1.12256 1.01833 -1.11189 3.13730 1.05238 -3.09980 -1.06350 -1.05603 1.07498 3.11127 -3.07089 -0.93989 1.09641 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000003 0.001692 0.000358 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.497384e-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 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 1 2 2 3 3 4 5 5 6 6 7 7 9 12 12 14 14 16 16 17 19 19 20 20 21 21 21 25 25 25 29 29 29 31 31 31 33 33 33 36 36 36 39 39 2 4 17 3 12 4 5 6 7 8 9 20 9 10 11 13 14 15 16 17 18 19 29 31 21 25 22 23 24 26 27 28 30 36 42 32 33 43 34 35 39 37 38 39 40 41 1.4166 1.5091 1.3759 1.5083 1.364 1.4117 1.3676 1.3806 1.4117 1.0828 1.4234 1.4009 1.3842 1.0847 1.0828 1.0836 1.4181 1.0846 1.3813 1.4298 1.0861 1.5686 1.5698 1.5716 1.4492 1.4561 1.1019 1.0919 1.0911 1.093 1.1006 1.0898 1.0967 1.5366 1.1042 1.0966 1.5349 1.1047 1.0948 1.0972 1.5308 1.0971 1.095 1.5306 1.0947 1.099 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 2 2 4 1 1 3 2 2 4 1 1 3 3 3 7 4 4 9 5 5 9 6 6 7 2 2 13 12 12 15 14 14 17 1 1 16 17 17 29 6 6 21 20 20 20 22 22 23 20 20 20 26 26 27 19 19 19 30 30 36 19 19 19 32 32 33 31 31 31 34 34 35 29 29 29 37 37 38 33 33 33 36 36 40 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 9 9 9 12 12 12 14 14 14 16 16 16 17 17 17 19 19 19 20 20 20 21 21 21 21 21 21 25 25 25 25 25 25 29 29 29 29 29 29 31 31 31 31 31 31 33 33 33 33 33 33 36 36 36 36 36 36 39 39 39 39 39 39 4 17 17 3 12 12 4 5 5 3 6 6 7 8 8 9 20 20 9 10 10 7 11 11 13 14 14 15 16 16 17 18 18 16 19 19 29 31 31 21 25 25 22 23 24 23 24 24 26 27 28 27 28 28 30 36 42 36 42 42 32 33 43 33 43 43 34 35 39 35 39 39 37 38 39 38 39 39 36 40 41 40 41 41 89.8496 123.8247 146.3157 89.9195 122.379 147.6877 90.0719 146.6897 123.203 90.0766 147.3265 122.5937 114.8381 123.7472 121.4146 114.3154 122.3232 123.3611 122.4861 119.1769 118.3238 122.4137 119.4174 118.1612 123.5521 115.3919 121.056 119.0546 121.8606 119.0836 123.2236 118.1931 118.5666 113.225 125.2111 121.3824 118.9844 120.7705 120.163 117.8056 115.2794 112.6468 113.0551 108.5361 110.3084 107.9917 108.8596 107.9398 109.6271 111.6734 110.6939 108.7096 108.1652 107.8763 110.3143 115.6957 105.0398 111.3952 103.2171 110.262 112.3128 115.2416 103.1929 111.9951 103.8763 109.1459 110.6023 109.398 111.7852 106.2858 110.1785 108.412 109.3271 110.5214 112.5395 106.1071 108.047 110.0605 111.5775 109.8898 109.3127 109.8122 109.616 106.4998 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 4 4 17 17 2 2 17 17 2 2 4 4 1 1 12 12 1 1 3 3 2 2 5 5 2 2 4 4 1 1 3 3 3 3 8 8 4 4 20 20 4 4 9 9 5 5 10 10 2 2 13 13 12 12 15 15 14 14 18 18 1 1 16 16 17 17 17 31 31 31 17 17 17 29 29 29 6 6 6 25 25 25 6 6 6 21 21 21 19 19 19 30 30 30 42 42 42 19 19 19 32 32 32 43 43 43 31 31 31 34 34 34 35 35 35 29 29 29 37 37 37 38 38 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 12 12 12 12 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 29 29 29 29 29 29 29 29 29 31 31 31 31 31 31 31 31 31 33 33 33 33 33 33 33 33 33 36 36 36 36 36 36 36 36 2 2 2 2 4 4 4 4 17 17 17 17 3 3 3 3 12 12 12 12 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 20 20 20 20 9 9 9 9 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 29 29 29 29 29 29 31 31 31 31 31 31 21 21 21 21 21 21 25 25 25 25 25 25 36 36 36 36 36 36 36 36 36 33 33 33 33 33 33 33 33 33 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 3 12 3 12 3 6 3 6 16 19 16 19 4 5 4 5 13 14 13 14 1 6 1 6 7 8 7 8 9 20 9 20 9 10 9 10 7 11 7 11 21 25 21 25 6 11 6 11 15 16 15 16 17 18 17 18 1 19 1 19 29 31 29 31 30 36 42 30 36 42 32 33 43 32 33 43 22 23 24 22 23 24 26 27 28 26 27 28 37 38 39 37 38 39 37 38 39 34 35 39 34 35 39 34 35 39 36 40 41 36 40 41 36 40 41 33 40 41 33 40 41 33 40 2.1011 -178.8986 -177.0223 1.978 -2.2449 176.9891 176.442 -4.324 -3.5694 171.5684 178.0112 -6.8509 -2.2461 175.2658 179.3334 -3.1546 -179.4508 0.5897 -1.3212 178.7192 2.1085 -177.4007 -176.2588 4.232 -178.0946 1.8154 -1.0684 178.8415 176.5392 -3.6166 -4.3699 175.4742 -1.4483 179.8987 178.6394 -0.0135 1.8688 -179.1555 -177.9735 1.0022 170.2165 -52.8581 -9.9536 126.9719 1.0372 -177.9508 179.7011 0.7132 179.2284 -1.1821 -0.7323 178.8573 -0.6595 -179.1496 178.93 0.4399 2.9372 -172.4101 -178.5781 6.0747 -45.5863 131.1233 129.179 -54.1115 -41.7955 -169.3714 68.8095 141.4745 13.8986 -107.9206 37.5475 167.4181 -73.7043 -145.7816 -15.9111 102.9666 70.6552 -169.5587 -51.4926 -67.3441 52.4421 170.5082 161.0035 -78.4533 41.7597 -59.8829 60.6603 -179.1267 85.0047 -158.5589 -35.062 -42.0307 74.4057 -162.0975 -156.0095 -39.5731 83.9237 162.0971 -81.1602 38.9286 -67.878 48.8648 168.9536 46.5803 163.3231 -76.5881 -62.3191 175.6293 59.089 174.2725 52.221 -64.3193 58.3457 -63.7058 179.7539 60.2984 -177.6054 -60.9336 -60.5053 61.5909 178.2626 -175.9485 -53.8522 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 No pseudopotential on this center. 8 1 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 1 No pseudopotential on this center. 14 6 No pseudopotential on this center. 15 1 No pseudopotential on this center. 16 6 No pseudopotential on this center. 17 6 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 5 No pseudopotential on this center. 20 7 No pseudopotential on this center. 21 6 No pseudopotential on this center. 22 1 No pseudopotential on this center. 23 1 No pseudopotential on this center. 24 1 No pseudopotential on this center. 25 6 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 6 No pseudopotential on this center. 30 1 No pseudopotential on this center. 31 6 No pseudopotential on this center. 32 1 No pseudopotential on this center. 33 6 No pseudopotential on this center. 34 1 No pseudopotential on this center. 35 1 No pseudopotential on this center. 36 6 No pseudopotential on this center. 37 1 No pseudopotential on this center. 38 1 No pseudopotential on this center. 39 6 No pseudopotential on this center. 40 1 No pseudopotential on this center. 41 1 No pseudopotential on this center. 42 1 No pseudopotential on this center. 43 1 No pseudopotential on this center. 43 43 43 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 0 0 0 0 0 0 0 0 0 0 253.0209999999999 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0.01820 0.01667 1.09531 0.89601 0.32270 0.23860 0.23410 0.83635 0.70253 0.56268 0.55487 0.70786 0.60898 0.33120 0.30372 -0.43711 -0.06147 -0.09239 -0.12271 0.00960 0.00589 0.00897 0.00438 0.00605 1.10435 0.88490 0.22240 0.20146 0.21360 0.73699 0.52630 0.48822 0.50934 0.49568 0.34444 0.22136 0.30691 0.10819 -0.01159 -0.03474 -0.00154 0.01455 0.00666 0.01454 0.01128 0.01891 0.27184 0.47839 0.06711 0.00305 0.01201 0.00474 0.00412 0.27292 0.48126 0.04711 0.00348 0.00567 0.00394 0.01187 0.27292 0.47822 0.04231 0.00473 0.00792 0.00853 0.00517 1.10438 0.88486 0.21362 0.20128 0.22075 0.73837 0.51059 0.48719 0.52068 0.50426 0.32680 0.22542 0.33479 0.11850 0.10486 -0.03095 -0.02190 0.01201 0.00722 0.01462 0.02093 0.01137 0.27367 0.47511 0.05328 -0.00526 0.00558 0.00423 0.01143 0.27143 0.47912 0.04787 -0.02595 0.01259 0.00363 0.00446 0.27390 0.46915 0.07666 0.03475 0.00487 0.01012 0.00767 1.10425 0.88489 0.21272 0.22479 0.20800 0.72628 0.51088 0.53357 0.50092 0.48132 0.34290 0.37608 0.28383 -0.17821 -0.02361 -0.07359 0.06999 0.01092 0.01305 0.00688 0.00204 0.01041 0.26845 0.47823 0.03878 -0.04489 0.00863 0.00689 0.00824 1.10426 0.88495 0.20761 0.22210 0.21419 0.72730 0.50060 0.52634 0.51482 0.48473 0.35529 0.35587 0.29120 -0.18911 -0.03715 -0.02139 -0.03329 0.01091 0.00649 0.01257 0.01033 0.00399 0.26918 0.47715 0.06070 -0.01011 0.00518 0.01153 0.00710 1.10433 0.88505 0.21514 0.21068 0.20904 0.73153 0.51195 0.50696 0.50829 0.48515 0.32262 0.26146 0.26039 0.38024 0.04882 -0.00648 0.03267 0.01177 0.01131 0.01461 0.00888 0.01307 0.27454 0.48602 0.04918 -0.01227 0.00671 0.00712 0.00785 0.27367 0.48533 0.05175 0.01382 0.01066 0.00596 0.00467 1.10434 0.88504 0.21135 0.21586 0.20752 0.73157 0.50579 0.51156 0.50845 0.48002 0.30015 0.32354 0.23311 0.19390 -0.03448 0.06203 0.02500 0.01327 0.01116 0.01393 0.00941 0.01193 0.27401 0.48422 0.05549 0.00310 0.01028 0.00643 0.00459 0.27454 0.48560 0.05698 -0.02084 0.00500 0.01053 0.00611 1.10433 0.88504 0.21303 0.20900 0.21396 0.73147 0.50968 0.51016 0.50760 0.49442 0.31292 0.22886 0.32207 -0.09421 -0.03601 -0.04816 0.00895 0.01323 0.01030 0.01014 0.01106 0.01426 0.27398 0.48480 0.04609 -0.04358 0.00610 0.00461 0.01094 0.27356 0.48335 0.08427 0.02260 0.01046 0.00625 0.00450 0.26254 0.46189 0.02673 -0.04514 0.00930 0.01241 0.00463 0.26473 0.48240 0.03668 -0.03712 0.01213 0.00634 0.00536 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 34 35 36 37 38 39 40 41 42 43 C C 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 C H C H C H H C H H C H H H H 0.189018 0.210605 0.284103 -0.070793 -0.501144 -0.109282 -0.438089 0.196860 -0.276760 0.234700 0.193078 -0.383230 0.218145 -0.574549 0.232798 -0.106168 0.382413 0.194035 -0.450275 0.283886 -0.382213 0.158739 0.173751 0.180195 -0.509642 0.181954 0.206849 0.122888 -0.228290 0.235673 -0.152600 0.179269 -0.727497 0.180846 0.154139 -0.524456 0.161877 0.182079 -0.132085 0.217053 0.115003 0.267631 0.229487 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 70 71 72 73 74 75 76 77 78 79 O O O O O V V V V V -0.363814 -0.361465 -0.326414 -0.290877 -0.268585 0.007794 0.020652 0.036816 0.045098 0.045341 1.485333 1.261582 1.244799 1.389845 1.354418 1.196998 1.211104 0.167261 0.155218 0.128888 8.130785218305D+02 -0.8432 0.8705 1.4549 1.8935 -132.6761 -112.3161 -115.0410 -6.3778 0.7926 8.2655 -12.6650 7.6950 4.9701 -6.3778 0.7926 8.2655 -794.5910 -952.4590 -333.5489 -275.7724 -395.9266 -101.0978 -252.6615 -311.9949 -69.1210 10.9397 -4458.8273 -8580.0578 -4434.9223 -1639.4894 -1095.3981 -1605.3470 -394.4395 -1149.9026 -586.1828 -2469.9180 -1526.4866 -2115.1904 -178.2398 -311.5499 -495.5211 0 -816.7634159 7.777E-9 6.207E-6 -9.4161277,5.7210145,3.6951132,-4.7417493,0.5893042,6.1451932 C01 [X(C19H22B1N1)] -0.3317455 0.3424972 0.5723822 0.000001529 0.000003755 0.000001235 -0.000002838 -0.000000187 -0.000008367 -0.000006158 0.000004490 0.000003019 -0.000013018 -0.000007339 0.000002412 0.000007008 -0.000001730 -0.000002504 0.000017206 -0.000001918 0.000012173 -0.000000602 0.000003023 0.000009006 -0.000000555 0.000003677 0.000001809 -0.000003305 0.000004420 -0.000003906 -0.000000965 0.000001458 0.000002066 0.000001199 0.000001017 0.000002878 -0.000001939 0.000004916 0.000001597 -0.000000455 0.000002463 -0.000000836 0.000001610 0.000000164 0.000002265 -0.000001524 0.000002018 -0.000002035 0.000000110 -0.000000539 -0.000006997 0.000003930 0.000005296 0.000003475 -0.000000691 0.000000820 -0.000002964 -0.000011236 -0.000024766 0.000009243 -0.000019470 0.000001369 -0.000001619 0.000005569 -0.000008528 -0.000002392 0.000000832 0.000002469 0.000003228 -0.000002373 -0.000001246 0.000002415 0.000001561 0.000000382 0.000001409 0.000013121 0.000012908 -0.000002718 0.000001541 -0.000001637 -0.000000842 -0.000001457 -0.000004046 0.000000702 -0.000000226 -0.000002854 -0.000001621 0.000002548 0.000027506 -0.000009260 0.000003482 -0.000004492 0.000001614 0.000020642 -0.000001595 -0.000007070 -0.000004107 -0.000006502 -0.000001878 -0.000002438 -0.000001325 -0.000003200 -0.000000802 -0.000000172 -0.000005140 0.000002353 0.000001769 -0.000002763 -0.000002086 -0.000010216 0.000005999 0.000000781 -0.000002933 -0.000002461 0.000000537 -0.000001269 -0.000002503 0.000008414 -0.000005658 0.000004108 -0.000000949 -0.000000944 -0.000001648 -0.000001239 -0.000001600 0.000001885 -0.000003882 0.000000223 0.000001270 -0.000011657 0.000007352 -0.000001084 253.0209999999999 AuxInfo=1/0/N:21,25,39,33,36,14,7,12,5,16,9,31,29,2,3,17,6,1,4,19,20/E:(1,2)(4,5)(12,13)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:43nC3C3C3C3C3C3C3HC3HHC3HC3HC3C3HBNCHHHCHHHCHCHCHHCHHCHHHH/rB:s1;s2;s1s3;s3;s4;s5;s5;s6s7;s7;s9;s2;s12;s12;s14;s14;s1s16;s16;s17;s6;s20;s21;s21;s21;s20;s25;s25;s25;s19;s29;s19;s31;s31;s33;s33;s29;s36;s36;s33s36;s39;s39;s29;s31;/rC:1.9433,2.445,-.3854;1.6902,2.5351,-1.7764;1.2221,3.9575,-1.5969;1.4225,3.8496,-.2037;.7911,5.1043,-2.2049;1.1176,4.8716,.6729;.5348,6.1803,-1.3277;.6517,5.2023,-3.2742;.679,6.0712,.0447;.1911,7.1248,-1.7356;.431,6.931,.6545;1.9363,1.5017,-2.632;1.7581,1.5527,-3.6997;2.4513,.3246,-2.0318;2.6566,-.5384,-2.6559;2.7066,.2491,-.6764;2.4902,1.3389,.2235;3.114,-.6772,-.2818;2.9569,1.2681,1.7194;1.2313,4.7263,2.0616;1.0973,5.9155,2.879;.0672,6.3057,2.9075;1.3932,5.6695,3.9008;1.7621,6.7011,2.5165;.537,3.5773,2.6254;.9435,3.3519,3.6146;-.5436,3.7623,2.7216;.6712,2.6987,1.9947;3.8137,2.4456,2.3055;4.5664,2.7685,1.5762;2.5121,.0783,2.6449;2.4806,-.8774,2.1082;3.2691,-.0343,3.9754;2.7137,-.6585,4.683;4.2286,-.5392,3.8071;4.4425,2.19,3.6841;5.3955,1.6618,3.5563;4.6841,3.1373,4.1774;3.547,1.3403,4.589;4.0171,1.2219,5.5706;2.5946,1.8614,4.7599;3.1233,3.306,2.3537;1.45,.302,2.8502; Gaussian 16 GINC-IRENE5847 PENASFRA cyclo_biphenylene AS64L-G16RevC.02 RwB97XD GenECP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/GenECP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 253.0209999999999 AuxInfo=1/0/N:21,25,39,33,36,14,7,12,5,16,9,31,29,2,3,17,6,1,4,19,20/E:(1,2)(4,5)(12,13)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:43nC3C3C3C3C3C3C3HC3HHC3HC3HC3C3HBNCHHHCHHHCHCHCHHCHHCHHHH/rB:s1;s2;s1s3;s3;s4;s5;s5;s6s7;s7;s9;s2;s12;s12;s14;s14;s1s16;s16;s17;s6;s20;s21;s21;s21;s20;s25;s25;s25;s19;s29;s19;s31;s31;s33;s33;s29;s36;s36;s33s36;s39;s39;s29;s31;/rC:1.9433,2.445,-.3854;1.6902,2.5351,-1.7764;1.2221,3.9575,-1.5969;1.4225,3.8496,-.2037;.7911,5.1043,-2.2049;1.1176,4.8716,.6729;.5348,6.1803,-1.3277;.6517,5.2023,-3.2742;.679,6.0712,.0447;.1911,7.1248,-1.7356;.431,6.931,.6545;1.9363,1.5017,-2.632;1.7581,1.5527,-3.6997;2.4513,.3246,-2.0318;2.6566,-.5384,-2.6559;2.7066,.2491,-.6764;2.4902,1.3389,.2235;3.114,-.6772,-.2818;2.9569,1.2681,1.7194;1.2313,4.7263,2.0616;1.0973,5.9155,2.879;.0672,6.3057,2.9075;1.3932,5.6695,3.9008;1.7621,6.7011,2.5165;.537,3.5773,2.6254;.9435,3.3519,3.6146;-.5436,3.7623,2.7216;.6712,2.6987,1.9947;3.8137,2.4456,2.3055;4.5664,2.7685,1.5762;2.5121,.0783,2.6449;2.4806,-.8774,2.1082;3.2691,-.0343,3.9754;2.7137,-.6585,4.683;4.2286,-.5392,3.8071;4.4425,2.19,3.6841;5.3955,1.6618,3.5563;4.6841,3.1373,4.1774;3.547,1.3403,4.589;4.0171,1.2219,5.5706;2.5946,1.8614,4.7599;3.1233,3.306,2.3537;1.45,.302,2.8502; cyclo_biphenylene 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 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 1 2 2 3 3 4 5 5 6 6 7 7 9 12 12 14 14 16 16 17 19 19 20 20 21 21 21 25 25 25 29 29 29 31 31 31 33 33 33 36 36 36 39 39 2 4 17 3 12 4 5 6 7 8 9 20 9 10 11 13 14 15 16 17 18 19 29 31 21 25 22 23 24 26 27 28 30 36 42 32 33 43 34 35 39 37 38 39 40 41 1.4166 1.5091 1.3759 1.5083 1.364 1.4117 1.3676 1.3806 1.4117 1.0828 1.4234 1.4009 1.3842 1.0847 1.0828 1.0836 1.4181 1.0846 1.3813 1.4298 1.0861 1.5686 1.5698 1.5716 1.4492 1.4561 1.1019 1.0919 1.0911 1.093 1.1006 1.0898 1.0967 1.5366 1.1042 1.0966 1.5349 1.1047 1.0948 1.0972 1.5308 1.0971 1.095 1.5306 1.0947 1.099 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 2 2 4 1 1 3 2 2 4 1 1 3 3 3 7 4 4 9 5 5 9 6 6 7 2 2 13 12 12 15 14 14 17 1 1 16 17 17 29 6 6 21 20 20 20 22 22 23 20 20 20 26 26 27 19 19 19 30 30 36 19 19 19 32 32 33 31 31 31 34 34 35 29 29 29 37 37 38 33 33 33 36 36 40 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 9 9 9 12 12 12 14 14 14 16 16 16 17 17 17 19 19 19 20 20 20 21 21 21 21 21 21 25 25 25 25 25 25 29 29 29 29 29 29 31 31 31 31 31 31 33 33 33 33 33 33 36 36 36 36 36 36 39 39 39 39 39 39 4 17 17 3 12 12 4 5 5 3 6 6 7 8 8 9 20 20 9 10 10 7 11 11 13 14 14 15 16 16 17 18 18 16 19 19 29 31 31 21 25 25 22 23 24 23 24 24 26 27 28 27 28 28 30 36 42 36 42 42 32 33 43 33 43 43 34 35 39 35 39 39 37 38 39 38 39 39 36 40 41 40 41 41 89.8496 123.8247 146.3157 89.9195 122.379 147.6877 90.0719 146.6897 123.203 90.0766 147.3265 122.5937 114.8381 123.7472 121.4146 114.3154 122.3232 123.3611 122.4861 119.1769 118.3238 122.4137 119.4174 118.1612 123.5521 115.3919 121.056 119.0546 121.8606 119.0836 123.2236 118.1931 118.5666 113.225 125.2111 121.3824 118.9844 120.7705 120.163 117.8056 115.2794 112.6468 113.0551 108.5361 110.3084 107.9917 108.8596 107.9398 109.6271 111.6734 110.6939 108.7096 108.1652 107.8763 110.3143 115.6957 105.0398 111.3952 103.2171 110.262 112.3128 115.2416 103.1929 111.9951 103.8763 109.1459 110.6023 109.398 111.7852 106.2858 110.1785 108.412 109.3271 110.5214 112.5395 106.1071 108.047 110.0605 111.5775 109.8898 109.3127 109.8122 109.616 106.4998 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 4 4 17 17 2 2 17 17 2 2 4 4 1 1 12 12 1 1 3 3 2 2 5 5 2 2 4 4 1 1 3 3 3 3 8 8 4 4 20 20 4 4 9 9 5 5 10 10 2 2 13 13 12 12 15 15 14 14 18 18 1 1 16 16 17 17 17 31 31 31 17 17 17 29 29 29 6 6 6 25 25 25 6 6 6 21 21 21 19 19 19 30 30 30 42 42 42 19 19 19 32 32 32 43 43 43 31 31 31 34 34 34 35 35 35 29 29 29 37 37 37 38 38 38 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 12 12 12 12 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 29 29 29 29 29 29 29 29 29 31 31 31 31 31 31 31 31 31 33 33 33 33 33 33 33 33 33 36 36 36 36 36 36 36 36 36 2 2 2 2 4 4 4 4 17 17 17 17 3 3 3 3 12 12 12 12 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 20 20 20 20 9 9 9 9 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 29 29 29 29 29 29 31 31 31 31 31 31 21 21 21 21 21 21 25 25 25 25 25 25 36 36 36 36 36 36 36 36 36 33 33 33 33 33 33 33 33 33 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 3 12 3 12 3 6 3 6 16 19 16 19 4 5 4 5 13 14 13 14 1 6 1 6 7 8 7 8 9 20 9 20 9 10 9 10 7 11 7 11 21 25 21 25 6 11 6 11 15 16 15 16 17 18 17 18 1 19 1 19 29 31 29 31 30 36 42 30 36 42 32 33 43 32 33 43 22 23 24 22 23 24 26 27 28 26 27 28 37 38 39 37 38 39 37 38 39 34 35 39 34 35 39 34 35 39 36 40 41 36 40 41 36 40 41 33 40 41 33 40 41 33 40 41 2.1011 -178.8986 -177.0223 1.978 -2.2449 176.9891 176.442 -4.324 -3.5694 171.5684 178.0112 -6.8509 -2.2461 175.2658 179.3334 -3.1546 -179.4508 0.5897 -1.3212 178.7192 2.1085 -177.4007 -176.2588 4.232 -178.0946 1.8154 -1.0684 178.8415 176.5392 -3.6166 -4.3699 175.4742 -1.4483 179.8987 178.6394 -0.0135 1.8688 -179.1555 -177.9735 1.0022 170.2165 -52.8581 -9.9536 126.9719 1.0372 -177.9508 179.7011 0.7132 179.2284 -1.1821 -0.7323 178.8573 -0.6595 -179.1496 178.93 0.4399 2.9372 -172.4101 -178.5781 6.0747 -45.5863 131.1233 129.179 -54.1115 -41.7955 -169.3714 68.8095 141.4745 13.8986 -107.9206 37.5475 167.4181 -73.7043 -145.7816 -15.9111 102.9666 70.6552 -169.5587 -51.4926 -67.3441 52.4421 170.5082 161.0035 -78.4533 41.7597 -59.8829 60.6603 -179.1267 85.0047 -158.5589 -35.062 -42.0307 74.4057 -162.0975 -156.0095 -39.5731 83.9237 162.0971 -81.1602 38.9286 -67.878 48.8648 168.9536 46.5803 163.3231 -76.5881 -62.3191 175.6293 59.089 174.2725 52.221 -64.3193 58.3457 -63.7058 179.7539 60.2984 -177.6054 -60.9336 -60.5053 61.5909 178.2626 -175.9485 -53.8522 62.8195 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00133 0.00205 0.00289 0.00409 0.00441 0.00503 0.00550 0.00809 0.00891 0.01053 0.01249 0.01257 0.01391 0.01458 0.01660 0.01707 0.01861 0.01977 0.02128 0.02342 0.02419 0.02465 0.02671 0.02720 0.02799 0.02852 0.03035 0.03125 0.03301 0.03784 0.03890 0.03918 0.03989 0.04293 0.05600 0.05844 0.06158 0.06201 0.06259 0.06284 0.06826 0.06954 0.07049 0.07396 0.07696 0.08022 0.08607 0.08864 0.10358 0.10537 0.10582 0.10794 0.11446 0.11924 0.12207 0.12297 0.12730 0.13312 0.13429 0.13684 0.14503 0.16534 0.16763 0.16842 0.17158 0.17470 0.17527 0.17624 0.18355 0.18861 0.19076 0.19247 0.19857 0.19926 0.21359 0.21632 0.22293 0.23756 0.24218 0.25628 0.25867 0.26410 0.26995 0.27108 0.28307 0.29343 0.30517 0.30939 0.31411 0.31668 0.31720 0.31987 0.32549 0.32577 0.32766 0.33161 0.33298 0.33386 0.33410 0.33511 0.33883 0.33904 0.34203 0.34408 0.35229 0.35672 0.35852 0.36051 0.36125 0.36268 0.36615 0.37141 0.38108 0.38383 0.38574 0.43256 0.45669 0.46434 0.48004 0.50380 0.51377 0.51827 0.56146 Angle between quadratic step and forces= 71.16 degrees. 1 2 0.00040303 0.00000011 0.00000007 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 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 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 2.67708 2.85171 2.60015 2.85019 2.57766 2.66763 2.58445 2.60888 2.66780 2.04616 2.68981 2.64734 2.61585 2.04984 2.04624 2.04777 2.67978 2.04967 2.61036 2.70191 2.05242 2.96429 2.96648 2.96993 2.73866 2.75157 2.08231 2.06344 2.06195 2.06538 2.07982 2.05945 2.07245 2.90378 2.08666 2.07223 2.90046 2.08755 2.06897 2.07342 2.89284 2.07330 2.06920 2.89244 2.06877 2.07686 1.56817 2.16115 2.55369 1.56939 2.13592 2.57764 1.57205 2.56022 2.15030 1.57213 2.57133 2.13966 2.00430 2.15980 2.11909 1.99518 2.13494 2.15306 2.13779 2.08003 2.06514 2.13652 2.08423 2.06230 2.15639 2.01397 2.11283 2.07789 2.12687 2.07840 2.15066 2.06286 2.06938 1.97615 2.18535 2.11852 2.07667 2.10784 2.09724 2.05610 2.01200 1.96606 1.97318 1.89431 1.92524 1.88481 1.89996 1.88391 1.91335 1.94907 1.93197 1.89734 1.88784 1.88280 1.92535 2.01927 1.83329 1.94421 1.80148 1.92444 1.96023 2.01135 1.80106 1.95468 1.81298 1.90495 1.93037 1.90935 1.95102 1.85504 1.92298 1.89215 1.90812 1.92896 1.96419 1.85192 1.88578 1.92092 1.94739 1.91794 1.90787 1.91658 1.91316 1.85877 0.03667 -3.12237 -3.08962 0.03452 -0.03918 3.08904 3.07949 -0.07547 -0.06230 2.99443 3.10688 -0.11957 -0.03920 3.05897 3.12996 -0.05506 -3.13201 0.01029 -0.02306 3.11924 0.03680 -3.09623 -3.07630 0.07386 -3.10834 0.03168 -0.01865 3.12137 3.08119 -0.06312 -0.07627 3.06260 -0.02528 3.13982 3.11785 -0.00024 0.03262 -3.12685 -3.10622 0.01749 2.97084 -0.92255 -0.17372 2.21608 0.01810 -3.10583 3.13638 0.01245 3.12812 -0.02063 -0.01278 3.12165 -0.01151 -3.12675 3.12292 0.00768 0.05126 -3.00912 -3.11678 0.10602 -0.79563 2.28853 2.25460 -0.94442 -0.72947 -2.95609 1.20095 2.46920 0.24258 -1.88357 0.65533 2.92200 -1.28638 -2.54437 -0.27770 1.79711 1.23317 -2.95936 -0.89872 -1.17538 0.91529 2.97593 2.81004 -1.36927 0.72884 -1.04515 1.05872 -3.12635 1.48361 -2.76737 -0.61195 -0.73357 1.29862 -2.82913 -2.72288 -0.69068 1.46475 2.82913 -1.41651 0.67943 -1.18469 0.85285 2.94880 0.81298 2.85053 -1.33672 -1.08767 3.06531 1.03130 3.04163 0.91143 -1.12258 1.01832 -1.11188 3.13730 1.05241 -3.09980 -1.06349 -1.05602 1.07496 3.11127 -3.07088 -0.93990 1.09641 0.00001 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 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00000 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0.00000 -0.00001 0.00002 0.00001 -0.00000 0.00003 -0.00009 -0.00002 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00002 0.00000 -0.00000 0.00010 -0.00007 -0.00004 -0.00007 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00004 -0.00001 0.00000 -0.00002 0.00007 -0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 0.00001 -0.00004 0.00002 -0.00000 0.00001 -0.00000 -0.00001 0.00002 -0.00000 -0.00001 0.00005 -0.00004 0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00005 -0.00005 -0.00004 0.00007 -0.00003 0.00008 0.00013 0.00011 0.00002 0.00001 0.00001 -0.00003 -0.00002 0.00001 0.00003 0.00003 -0.00000 -0.00000 -0.00002 -0.00005 -0.00003 -0.00010 0.00009 -0.00007 0.00009 0.00005 0.00020 0.00002 -0.00026 0.00005 0.00001 -0.00006 -0.00002 -0.00001 0.00000 0.00003 0.00001 -0.00002 -0.00005 -0.00002 0.00006 -0.00000 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-1.17597 0.91467 2.97533 2.80951 -1.36976 0.72832 -1.04527 1.05865 -3.12647 1.48338 -2.76765 -0.61217 -0.73362 1.29854 -2.82917 -2.72302 -0.69086 1.46461 2.82933 -1.41629 0.67963 -1.18415 0.85342 2.94934 0.81354 2.85111 -1.33616 -1.08760 3.06539 1.03139 3.04172 0.91152 -1.12248 1.01838 -1.11182 3.13737 1.05238 -3.09982 -1.06352 -1.05601 1.07498 3.11127 -3.07087 -0.93989 1.09641 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000003 0.001857 0.000403 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.378079e-08 0.000000 1.416648 0.000000 2.067782 1.508255 0.000000 1.509062 2.067108 1.411651 0.000000 3.421989 2.755529 1.367630 2.444915 0.000000 2.773191 3.433123 2.449150 1.380562 2.905562 0.000000 4.101765 3.850206 2.342106 2.735593 1.411740 2.460582 0.000000 4.197170 3.230528 2.165210 3.442641 1.082782 3.988192 2.181497 0.000000 3.864387 4.104092 2.730852 2.355898 2.451188 1.423387 1.384246 3.430858 0.000000 5.176308 4.828537 3.333721 3.819692 2.159337 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7.181706 8.457397 8.121503 3.414382 4.300360 2.122571 2.421720 1.086096 2.170027 0.000000 2.615871 3.928136 4.608766 3.566097 5.899772 4.178979 6.267475 6.762270 5.573497 7.340852 6.291448 4.475654 5.557444 3.900956 4.743081 2.615489 1.568633 2.795272 0.000000 3.420436 4.443207 3.738383 2.436545 4.305748 1.400912 3.753171 5.388218 2.486300 4.610155 2.735104 5.738067 6.598596 6.133430 7.211314 5.451452 4.054359 6.183323 3.879955 0.000000 4.839087 5.783707 4.886983 3.725149 5.157288 2.440687 4.252355 6.210357 2.869202 4.855732 2.534417 7.110356 7.921453 7.563526 8.644010 6.880300 5.471463 7.584248 5.138204 1.449236 0.000000 5.410061 6.228237 5.209354 4.189167 5.301350 2.855443 4.262780 6.306551 2.936836 4.716461 2.366290 7.566975 8.312956 8.115060 9.192295 7.516206 6.143617 8.259255 5.927863 2.136646 1.101910 0.000000 5.391882 6.491820 5.760661 4.490026 6.161341 3.336516 5.323095 7.228355 3.942249 5.944140 3.613270 7.768161 8.651544 8.055026 9.117276 7.215026 5.786207 7.793308 5.155200 2.073336 1.091927 1.774767 0.000000 5.154461 5.982428 4.973777 3.955479 5.077788 2.676031 4.068793 6.083652 2.771176 4.552793 2.300313 7.319247 8.071330 7.862629 8.942228 7.260475 5.877136 8.006029 5.619643 2.094879 1.091135 1.783841 1.765460 0.000000 3.510693 4.668172 4.294383 2.976933 5.072299 2.413469 4.733141 6.120398 3.591677 5.632335 3.891395 5.822972 6.752542 5.994483 7.023063 5.165809 3.820254 5.761325 3.465368 1.456069 2.417742 2.782926 2.595590 3.357223 0.000000 4.221643 5.503391 5.253957 3.880290 6.079539 3.315690 5.709051 7.138965 4.495473 6.589852 4.672777 6.590096 7.576235 6.581742 7.575457 5.581031 4.235999 6.010472 3.462265 2.093748 2.671533 3.161206 2.378146 3.618486 1.092951 0.000000 4.192126 5.169915 4.669590 3.525703 5.277565 2.861375 4.837985 6.281076 3.740552 5.631409 3.906802 6.318393 7.170295 6.586511 7.593081 5.869658 4.617088 6.489034 4.413498 2.124884 2.711739 2.622297 2.962965 3.740976 1.100595 1.782570 0.000000 2.710664 3.909749 3.845454 2.592669 4.841240 2.582266 4.814359 5.833481 3.895706 5.808257 4.445873 4.943693 5.909368 5.001773 6.004043 4.156696 2.880112 4.748293 2.710515 2.104600 3.363232 3.769418 3.602824 4.181094 1.089816 1.767744 1.770700 0.000000 3.277156 4.602093 4.922574 3.739747 6.045577 3.977503 6.156294 6.980784 5.299378 7.165871 5.855538 5.366136 6.409829 5.016687 5.904124 3.865486 2.703941 4.115265 1.569792 3.454024 4.443901 5.412913 4.335620 4.728958 3.481344 3.282221 4.570927 3.168029 0.000000 3.291364 4.423390 4.760959 3.771073 5.831398 4.139248 6.027165 6.691355 5.325916 7.006338 5.939436 5.121651 6.099160 4.843922 5.700273 3.857473 2.860762 4.175409 2.205073 3.897639 4.861643 5.875986 4.887637 4.920711 4.241542 4.197680 5.330274 3.918261 1.096695 0.000000 3.886884 5.124380 5.891178 4.850248 7.193291 5.367496 7.544936 8.046928 6.785074 8.615675 7.433177 5.495839 6.557218 4.683628 5.338525 3.331378 2.730036 3.082005 1.571622 4.856435 6.010796 6.695333 5.838742 6.666387 4.017992 3.757251 4.787013 3.267805 2.722776 3.549590 0.000000 4.188676 5.230625 6.219990 5.367414 7.565564 6.080267 8.087191 8.323348 7.469125 9.167999 8.202747 5.331615 6.337125 4.311061 4.779338 3.012269 2.909345 2.480569 2.231839 5.741498 6.975071 7.619779 6.874466 7.623447 4.887680 4.745392 5.572211 4.009455 3.585872 4.233934 1.096579 0.000000 5.188576 6.494408 7.153713 5.996641 8.410804 6.293174 8.615131 9.318241 7.709535 9.661409 8.221811 6.913314 7.981796 6.073227 6.678546 4.694205 4.070528 4.308242 2.623567 5.520772 6.428008 7.182518 6.004835 7.054458 4.725481 4.123656 5.524779 4.259326 3.038912 3.910891 1.534859 2.195224 0.000000 5.992810 7.278022 7.935334 6.772730 9.184160 7.015045 9.361874 10.095427 8.422770 10.399116 8.890391 7.666843 8.721944 6.791459 7.340073 5.435664 4.891490 4.980933 3.543083 6.169708 7.006037 7.658744 6.511431 7.730640 5.187789 4.511956 5.831014 4.761272 4.061710 4.982858 2.176490 2.594604 1.094849 0.000000 5.630726 6.860733 7.646109 6.574368 8.933601 6.984171 9.228304 9.793051 8.393628 10.283960 8.953399 7.133211 8.175096 6.164265 6.651443 4.799955 4.403595 4.240370 3.040049 6.305232 7.233891 8.060948 6.826095 7.756970 5.654125 5.095948 6.515765 5.140440 3.366822 4.003967 2.162938 2.460974 1.097207 1.753939 0.000000 4.782495 6.124637 6.433079 5.195193 7.517059 5.226247 7.504048 8.477154 6.517142 8.473497 6.909911 6.830010 7.882481 6.333769 7.129488 5.078836 4.063483 5.070937 2.630060 4.401958 5.071266 6.056834 4.631602 5.375638 4.277607 3.687462 5.316002 4.163647 1.536613 2.189391 3.043996 3.967624 2.531718 3.478583 2.740325 0.000000 5.297948 6.552028 7.017379 5.891464 8.138970 6.076030 8.239976 9.038508 7.349860 9.216038 7.799432 7.091348 8.117411 6.456242 7.136754 5.209721 4.433124 5.040511 3.078332 5.382063 6.085064 7.097786 5.674450 6.299036 5.304785 4.762370 6.354733 5.082672 2.163522 2.415184 3.413526 4.128108 2.752136 3.720924 2.503732 1.097144 0.000000 5.367527 6.691266 6.782370 5.508117 7.730308 5.292369 7.535392 8.720668 6.459684 8.429154 6.700049 7.522894 8.551086 7.172903 8.019666 5.984237 4.866262 6.074511 3.538195 4.350078 4.719008 5.741669 4.161499 4.898664 4.449706 3.788691 5.462457 4.589100 2.177112 2.629869 4.052587 5.025432 3.478832 4.306499 3.723025 1.094976 1.751937 0.000000 5.342033 6.737461 7.107801 5.812100 8.241352 5.805911 8.216228 9.226486 7.159479 9.204550 7.513002 7.400294 8.482249 6.787314 7.537308 5.442553 4.491626 5.289859 2.930542 4.818251 5.464228 6.292207 4.884086 6.018255 4.233169 3.431310 5.107510 4.104433 2.550893 3.486557 2.538353 3.494312 1.530827 2.167581 2.146698 1.530611 2.141724 2.165988 0.000000 6.424226 7.817713 8.165100 6.854162 9.270291 6.761324 9.181428 10.266445 8.074325 10.142171 8.343943 8.467070 9.547309 7.813656 8.521989 6.456635 5.562060 6.218710 3.994704 5.688137 6.148183 6.966997 5.427166 6.665923 5.131535 4.220114 5.947314 5.115008 3.492767 4.318471 3.483128 4.330834 2.163838 2.454038 2.501148 2.162661 2.480166 2.460653 1.094744 0.000000 5.219095 6.632822 6.832731 5.473944 7.891579 5.286467 7.743005 8.915317 6.604944 8.698956 6.872817 7.429898 8.506448 6.964856 7.794636 5.671406 4.567570 5.668560 3.118916 4.164991 4.713334 5.437917 4.084470 5.398956 3.425443 2.501813 4.197185 3.470869 2.802041 3.853166 2.767538 3.813879 2.159659 2.523856 3.056208 2.163353 3.055158 2.516585 1.099027 1.757768 0.000000 3.104273 4.439078 4.432414 3.119078 5.427122 3.049477 5.339903 6.432552 4.353470 6.316933 4.824526 5.433416 6.448357 5.345334 6.331890 4.324288 2.967814 4.776125 2.140825 2.383791 3.345191 4.317995 3.312584 3.661430 2.614648 2.518648 3.713510 2.551635 1.104215 1.725050 3.297979 4.239629 3.716054 4.616350 4.256687 2.180754 3.051670 2.406293 3.006704 3.935862 2.855939 0.000000 3.912194 5.142935 5.761240 4.681119 7.003604 5.072790 7.269596 7.884106 6.461420 8.316589 7.057130 5.633038 6.675388 4.983713 5.699061 3.744162 3.009497 3.679298 2.117264 4.499392 5.624678 6.161191 5.469677 6.415429 3.407583 3.184738 3.995617 2.661360 3.237150 4.173616 1.104685 1.733163 2.165250 2.424578 3.056807 3.635322 4.232634 4.501104 2.915348 3.851848 2.718226 3.474336 0.000000 0.4219569 0.2733838 0.1794870 1 -816.763415866 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111111111111111111111111111 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 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 3.96D-14 1.00D-09 XBig12= 1.46D+02 4.42D+00. AX will form 63 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 3.96D-14 1.00D-09 XBig12= 1.56D+01 5.36D-01. 129 vectors produced by pass 2 Test12= 3.96D-14 1.00D-09 XBig12= 4.25D-01 7.74D-02. 129 vectors produced by pass 3 Test12= 3.96D-14 1.00D-09 XBig12= 4.47D-03 8.83D-03. 129 vectors produced by pass 4 Test12= 3.96D-14 1.00D-09 XBig12= 3.88D-05 5.72D-04. 129 vectors produced by pass 5 Test12= 3.96D-14 1.00D-09 XBig12= 2.70D-07 3.48D-05. 129 vectors produced by pass 6 Test12= 3.96D-14 1.00D-09 XBig12= 1.96D-09 2.83D-06. 52 vectors produced by pass 7 Test12= 3.96D-14 1.00D-09 XBig12= 1.32D-11 2.47D-07. 3 vectors produced by pass 8 Test12= 3.96D-14 1.00D-09 XBig12= 9.76D-14 2.02D-08. 3 vectors produced by pass 9 Test12= 3.96D-14 1.00D-09 XBig12= 6.87D-16 1.63D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 961 with 132 vectors. Isotropic polarizability for W= 0.000000 285.95 Bohr**3. 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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|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 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 H 1S|2S|3S|4S|5PX|5PY|5PZ|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 H 1S|2S|3S|4S|5PX|5PY|5PZ|14 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|15 H 1S|2S|3S|4S|5PX|5PY|5PZ|16 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|17 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|18 H 1S|2S|3S|4S|5PX|5PY|5PZ|19 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|20 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|21 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|22 H 1S|2S|3S|4S|5PX|5PY|5PZ|23 H 1S|2S|3S|4S|5PX|5PY|5PZ|24 H 1S|2S|3S|4S|5PX|5PY|5PZ|25 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|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 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|30 H 1S|2S|3S|4S|5PX|5PY|5PZ|31 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|32 H 1S|2S|3S|4S|5PX|5PY|5PZ|33 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|34 H 1S|2S|3S|4S|5PX|5PY|5PZ|35 H 1S|2S|3S|4S|5PX|5PY|5PZ|36 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|37 H 1S|2S|3S|4S|5PX|5PY|5PZ|38 H 1S|2S|3S|4S|5PX|5PY|5PZ|39 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|40 H 1S|2S|3S|4S|5PX|5PY|5PZ|41 H 1S|2S|3S|4S|5PX|5PY|5PZ|42 H 1S|2S|3S|4S|5PX|5PY|5PZ|43 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10452 0.88449 0.18224 0.21524 0.23072 0.76431 0.45186 0.49889 0.52319 0.45234 0.28840 0.19980 0.18688 -0.02852 -0.00972 -0.10232 -0.11280 0.02274 0.01107 0.01869 0.01501 0.01394 1.10447 0.88452 0.17661 0.21702 0.23964 0.76333 0.44903 0.50401 0.53296 0.43488 0.34102 0.12189 0.14129 -0.21004 -0.02985 0.00148 0.03774 0.02326 0.01214 0.01933 0.01245 0.01223 1.10450 0.88451 0.17526 0.22219 0.23314 0.76554 0.44325 0.50873 0.52964 0.43253 0.34237 0.11087 0.16468 -0.07659 -0.03572 -0.12284 -0.04740 0.02200 0.01168 0.01913 0.01425 0.01419 1.10440 0.88458 0.18418 0.21634 0.23742 0.75632 0.46494 0.50563 0.52777 0.44319 0.32865 0.18584 0.13582 0.06245 -0.05448 0.02300 -0.01004 0.02019 0.01194 0.01975 0.01188 0.01102 1.10436 0.88471 0.18247 0.22823 0.23136 0.74805 0.45853 0.52340 0.51784 0.50882 0.36109 0.18343 0.23767 0.14319 0.02287 -0.03534 0.14200 0.01742 0.00584 0.01635 0.00912 0.00974 1.10450 0.88469 0.17838 0.23515 0.21264 0.75775 0.45372 0.53787 0.49768 0.41254 0.30651 0.24610 -0.01765 -0.01967 0.11405 -0.02583 0.13079 0.02778 0.02636 0.02630 0.00955 0.01004 1.10445 0.88472 0.17294 0.22477 0.23598 0.75697 0.43659 0.51437 0.52886 0.43202 0.35162 0.24813 0.17404 0.26448 0.01164 0.02724 0.01005 0.01577 0.01194 0.01909 0.00620 0.00623 0.27115 0.49635 0.03446 -0.02404 0.00623 0.00449 0.01452 1.10438 0.88472 0.18037 0.22317 0.23589 0.74934 0.45203 0.51230 0.52751 0.47076 0.37752 0.24512 0.21086 0.03125 0.03564 0.07165 -0.09041 0.01194 0.00947 0.02054 0.00654 0.00617 0.27252 0.49394 0.02389 -0.04955 0.00677 0.01211 0.00562 0.27299 0.48597 0.04538 -0.02311 0.00686 0.01099 0.00784 1.10440 0.88468 0.17832 0.22768 0.23270 0.75221 0.44943 0.52421 0.51907 0.49422 0.33976 0.18678 0.25372 -0.00141 0.03947 0.01882 0.11983 0.01791 0.00644 0.01561 0.00933 0.01005 0.27131 0.49539 0.02836 -0.03816 0.00595 0.00444 0.01456 1.10443 0.88473 0.17766 0.22219 0.23568 0.75381 0.44536 0.51118 0.52678 0.45157 0.34642 0.23507 0.19533 0.29990 0.02091 0.02495 0.08093 0.01318 0.00998 0.02062 0.00762 0.00628 0.27250 0.49350 0.02741 -0.05075 0.00617 0.01084 0.00754 1.10446 0.88470 0.17648 0.22037 0.23520 0.75459 0.43995 0.50887 0.52609 0.46994 0.36461 0.26543 0.18237 -0.31062 0.05400 0.01664 0.15401 0.01670 0.01109 0.01866 0.00582 0.00681 1.10443 0.88461 0.17573 0.21771 0.24093 0.74951 0.44344 0.50736 0.55549 0.51532 0.36463 0.21930 0.15732 -0.27049 -0.03759 -0.24864 -0.01783 0.01210 0.00654 0.01873 0.00948 0.00950 0.27333 0.49019 0.04791 -0.02998 0.00714 0.01178 0.00559 1.13280 0.85360 0.08982 0.17442 0.19465 0.66035 0.20767 0.35776 0.40511 0.38769 0.05494 0.06918 0.02582 0.53425 0.05091 0.00824 0.12744 0.02952 0.02188 0.02936 0.01820 0.01667 1.09531 0.89601 0.32270 0.23860 0.23410 0.83635 0.70253 0.56268 0.55487 0.70786 0.60898 0.33120 0.30372 -0.43711 -0.06147 -0.09239 -0.12271 0.00960 0.00589 0.00897 0.00438 0.00605 1.10435 0.88490 0.22240 0.20146 0.21360 0.73699 0.52630 0.48822 0.50934 0.49568 0.34444 0.22136 0.30691 0.10819 -0.01159 -0.03474 -0.00154 0.01455 0.00666 0.01454 0.01128 0.01891 0.27184 0.47839 0.06711 0.00305 0.01201 0.00474 0.00412 0.27292 0.48126 0.04711 0.00348 0.00567 0.00394 0.01187 0.27292 0.47822 0.04231 0.00473 0.00792 0.00853 0.00517 1.10438 0.88486 0.21362 0.20128 0.22075 0.73837 0.51059 0.48719 0.52068 0.50426 0.32680 0.22542 0.33479 0.11850 0.10486 -0.03095 -0.02190 0.01201 0.00722 0.01462 0.02093 0.01137 0.27367 0.47511 0.05328 -0.00526 0.00558 0.00423 0.01143 0.27143 0.47912 0.04787 -0.02595 0.01259 0.00363 0.00446 0.27390 0.46915 0.07666 0.03475 0.00487 0.01012 0.00767 1.10425 0.88489 0.21272 0.22479 0.20800 0.72628 0.51088 0.53357 0.50092 0.48132 0.34290 0.37608 0.28383 -0.17821 -0.02361 -0.07359 0.06999 0.01092 0.01305 0.00688 0.00204 0.01041 0.26845 0.47823 0.03878 -0.04489 0.00863 0.00689 0.00824 1.10426 0.88495 0.20761 0.22210 0.21419 0.72730 0.50060 0.52634 0.51482 0.48473 0.35529 0.35587 0.29120 -0.18911 -0.03715 -0.02139 -0.03329 0.01091 0.00649 0.01257 0.01033 0.00399 0.26918 0.47715 0.06070 -0.01011 0.00518 0.01153 0.00710 1.10433 0.88505 0.21514 0.21068 0.20904 0.73153 0.51195 0.50696 0.50829 0.48515 0.32262 0.26146 0.26039 0.38024 0.04882 -0.00648 0.03267 0.01177 0.01131 0.01461 0.00888 0.01307 0.27454 0.48602 0.04918 -0.01227 0.00671 0.00712 0.00785 0.27367 0.48533 0.05175 0.01382 0.01066 0.00596 0.00467 1.10434 0.88504 0.21135 0.21586 0.20752 0.73157 0.50579 0.51156 0.50845 0.48002 0.30015 0.32354 0.23311 0.19390 -0.03448 0.06203 0.02500 0.01327 0.01116 0.01393 0.00941 0.01193 0.27401 0.48422 0.05549 0.00310 0.01028 0.00643 0.00459 0.27454 0.48560 0.05698 -0.02084 0.00500 0.01053 0.00611 1.10433 0.88504 0.21303 0.20900 0.21396 0.73147 0.50968 0.51016 0.50760 0.49442 0.31292 0.22886 0.32207 -0.09421 -0.03601 -0.04816 0.00895 0.01323 0.01030 0.01014 0.01106 0.01426 0.27398 0.48480 0.04609 -0.04358 0.00610 0.00461 0.01094 0.27356 0.48335 0.08427 0.02260 0.01046 0.00625 0.00450 0.26254 0.46189 0.02673 -0.04514 0.00930 0.01241 0.00463 0.26473 0.48240 0.03668 -0.03712 0.01213 0.00634 0.00536 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 34 35 36 37 38 39 40 41 42 43 C C 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 C H C H C H H C H H C H H H H 0.189018 0.210605 0.284103 -0.070793 -0.501144 -0.109283 -0.438089 0.196860 -0.276760 0.234700 0.193078 -0.383230 0.218145 -0.574549 0.232798 -0.106168 0.382412 0.194035 -0.450275 0.283885 -0.382213 0.158739 0.173751 0.180195 -0.509642 0.181954 0.206849 0.122888 -0.228290 0.235673 -0.152600 0.179269 -0.727497 0.180846 0.154139 -0.524456 0.161877 0.182079 -0.132085 0.217053 0.115003 0.267631 0.229487 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 9 12 14 16 17 19 20 21 25 29 31 33 36 39 C C C C C C C C C C C C B N C C C C C C C 0.189018 0.210605 0.284103 -0.070793 -0.304284 -0.109283 -0.203389 -0.083682 -0.165086 -0.341751 0.087867 0.382412 -0.450275 0.283885 0.130473 0.002049 0.275014 0.256156 -0.392512 -0.180501 0.199971 -0.00000 199.913 -55.677 336.750 16.283 5.968 321.176 205.802 -40.086 307.128 9.165 8.064 294.345 -6.6569 -1.0919 -0.0005 -0.0004 -0.0003 5.3772 36.8529 52.0878 58.9634 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 36.8521 52.0867 58.9537 82.7766 98.8407 116.4286 130.2502 157.6502 171.5443 191.3287 218.9746 229.3636 258.5771 282.6159 295.8546 308.7582 327.0754 349.2959 363.7903 371.4556 395.6985 418.4691 464.9718 475.4290 488.1615 514.4927 561.2554 570.6258 572.5919 606.3607 633.1141 648.3772 660.5033 730.4661 735.2632 744.5080 778.4949 790.6177 824.6361 835.2180 837.2103 858.2977 863.4655 905.9198 917.0614 925.6020 936.0450 985.0190 990.9081 999.8558 1002.2154 1010.7281 1040.4220 1046.6175 1054.4413 1066.9895 1076.0944 1085.8520 1092.6696 1122.6830 1136.6267 1142.1385 1166.6826 1174.8411 1176.5363 1190.8163 1194.1552 1215.0978 1216.3508 1237.8259 1244.5665 1280.4258 1290.5771 1298.8103 1313.6617 1344.2543 1362.2566 1369.1790 1382.1225 1383.9243 1385.2740 1404.2466 1421.4326 1433.3341 1442.3804 1450.9771 1476.0253 1486.2116 1493.7625 1494.5046 1495.7437 1500.7137 1504.7684 1507.7172 1512.1595 1520.6464 1533.6897 1645.8755 1662.2656 1673.2882 1737.8444 2973.7068 2978.1692 2981.8806 2989.6782 3014.7502 3025.2400 3027.2734 3058.3741 3061.3429 3069.7928 3074.5567 3077.8157 3091.7986 3092.5005 3138.8121 3153.3496 3172.9094 3189.7796 3194.5037 3210.9599 3215.1224 3220.7646 3.8798 3.0170 3.6549 3.1139 3.7097 4.2156 2.4487 2.8866 3.2736 2.1336 1.3360 3.2938 2.6182 2.3198 1.8137 2.2503 1.6512 3.7388 3.5602 3.1565 2.3724 2.3340 4.1661 3.1364 2.9103 4.0660 3.5416 3.5756 1.8121 5.9800 4.0936 5.3627 3.1861 4.4149 3.6405 4.1774 1.4908 1.5712 3.1927 3.9239 2.1694 3.3309 1.3419 1.3894 2.7522 2.5991 1.4451 3.3089 1.3148 1.4880 4.3197 2.9812 1.6630 1.9859 2.0972 1.1244 1.6518 1.4292 1.9744 1.2686 1.7337 2.3373 1.8171 1.4956 1.6926 1.8602 1.3285 2.2265 2.9148 1.5975 1.7055 1.2486 2.0932 2.3605 1.8446 1.7559 1.9478 1.3778 1.5840 2.3938 1.5593 2.3423 1.1108 1.1166 2.3556 1.2275 1.2575 1.0783 1.0708 1.1071 2.0134 1.1912 1.0661 1.0959 1.4016 6.3504 1.4782 8.8380 8.9671 7.0704 8.4911 1.0563 1.0701 1.0662 1.0577 1.0682 1.0632 1.0626 1.0862 1.0865 1.1014 1.0975 1.0994 1.0814 1.0813 1.1040 1.0999 1.0871 1.0878 1.0920 1.0962 1.0921 1.0957 0.0031 0.0048 0.0075 0.0126 0.0214 0.0337 0.0245 0.0423 0.0568 0.0460 0.0377 0.1021 0.1031 0.1092 0.0935 0.1264 0.1041 0.2688 0.2776 0.2566 0.2189 0.2408 0.5307 0.4177 0.4086 0.6341 0.6573 0.6860 0.3500 1.2954 0.9668 1.3283 0.8190 1.3880 1.1596 1.3643 0.5323 0.5786 1.2792 1.6128 0.8959 1.4457 0.5895 0.6718 1.3637 1.3120 0.7460 1.8915 0.7606 0.8765 2.5564 1.7944 1.0606 1.2817 1.3738 0.7542 1.1270 0.9928 1.3889 0.9420 1.3196 1.7964 1.4573 1.2162 1.3804 1.5541 1.1162 1.9368 2.5408 1.4422 1.5565 1.2061 2.0541 2.3461 1.8755 1.8695 2.1297 1.5218 1.7827 2.7013 1.7630 2.7213 1.3223 1.3516 2.8874 1.5226 1.6142 1.4033 1.4077 1.4569 2.6539 1.5806 1.4223 1.4677 1.8883 8.6519 2.0486 14.1059 14.5983 11.6637 15.1089 5.5033 5.5920 5.5856 5.5700 5.7202 5.7331 5.7377 5.9858 5.9991 6.1155 6.1124 6.1363 6.0908 6.0927 6.4085 6.4436 6.4480 6.5209 6.5656 6.6591 6.6516 6.6967 0.1235 0.4915 0.2866 1.6302 4.5099 0.8795 2.0552 2.3916 0.5481 1.2247 1.0255 0.2144 0.3590 1.1403 5.4427 1.4304 0.3058 0.1364 5.5919 0.2130 0.8000 0.8285 4.8318 2.6221 0.7975 2.2785 2.0576 6.7119 3.2542 1.0149 2.2160 1.7458 9.4904 7.1234 19.8473 12.7299 2.9400 116.4324 2.4264 6.8678 11.9266 14.6214 1.9847 0.8751 9.2634 7.3691 3.4382 57.8945 1.3148 3.4226 12.8957 3.6765 6.2659 3.9630 6.8080 4.5133 17.9862 11.9142 7.1515 4.5822 8.8552 21.9127 64.8471 15.0158 27.6602 31.3249 10.5365 4.8351 6.9974 3.2434 9.0895 0.2554 5.0028 25.8605 24.3404 64.4494 81.7794 5.4906 26.7051 84.7661 1.4922 36.9924 9.2184 3.0639 17.3663 3.0859 18.9227 9.8513 15.2905 9.2220 2.9741 48.0009 9.0307 2.1270 7.8765 5.3830 126.0777 33.2133 32.9096 123.2382 35.7321 148.1750 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