Gaussian 16 GINC-IRENE5120 PENASFRA h_xanthene_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=300 244.9989999999999 0 1 AuxInfo=1/0/N:12,16,31,35,3,24,4,22,2,26,5,20,1,23,6,21,10,29,30,11/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.4,19.4/rA:42nC3C3C3C3C3C3HHHCOCHHHCHHHC3C3C3C3C3HC3HHB4N4CHHHCHHHHHHH/rB:s1;s2;s3;s4;s1s5;s2;s3;s4;s5;s6;s10;s12;s12;s12;s10;s16;s16;s16;s10;s11s20;s20;s21;s22;s22;s23s24;s24;s26;s1;s23;s30;s31;s31;s31;s30;s35;s35;s35;s29;s29;s29;s30;/rC:-1.0108,2.313,-.0726;-2.2002,2.7386,-.6725;-3.2597,1.8577,-.8796;-3.1465,.5089,-.5457;-1.9852,.0379,.0621;-1.0041,.9846,.3267;-2.2859,3.7661,-1.0126;-4.171,2.2126,-1.349;-3.9595,-.1682,-.7808;-1.656,-1.4242,.3991;.168,.544,.92;-2.5661,-2.3988,-.348;-2.3176,-3.4313,-.0904;-3.6083,-2.2416,-.0614;-2.4834,-2.2797,-1.4313;-1.8171,-1.6513,1.919;-2.857,-1.4814,2.2105;-1.5457,-2.6789,2.1772;-1.1858,-.9716,2.4939;-.1825,-1.6203,.0157;.6655,-.5587,.3013;.3765,-2.7149,-.6383;1.9896,-.4898,-.1175;1.7221,-2.7088,-.9971;-.2339,-3.5738,-.8899;2.5293,-1.5995,-.7582;2.1437,-3.5708,-1.5007;3.5575,-1.5991,-1.0985;.3448,3.1621,.0563;2.6533,.7781,.066;3.0581,1.0272,1.461;3.8562,.3394,1.7622;3.414,2.0556,1.5411;2.1964,.908,2.1137;3.7579,1.0254,-.8633;4.0559,2.0711,-.7676;4.6279,.3949,-.6501;3.4217,.8479,-1.8853;.6035,3.3193,1.1968;.2021,4.2121,-.463;1.2255,2.5794,-.4701;1.9653,1.4729,-.1433; /ccc/products/gaussian-16-C.02/system/default/g16/g16 Output=h_xanthene_h2.log nprocshared=128 mem=30GB chk=h_xanthene_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 h_xanthene_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 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 1 2 2 3 3 4 4 5 5 6 10 10 10 11 12 12 12 16 16 16 20 20 21 22 22 23 23 24 24 26 29 29 29 30 30 30 31 31 31 35 35 35 2 6 29 3 7 4 8 5 9 6 10 11 12 16 20 21 13 14 15 17 18 19 21 22 23 24 25 26 30 26 27 28 39 40 41 31 35 42 32 33 34 36 37 38 1.3985 1.3871 1.6048 1.3934 1.0857 1.3941 1.0848 1.3928 1.0838 1.3888 1.5362 1.3856 1.5285 1.5453 1.5351 1.3587 1.0927 1.0922 1.093 1.0933 1.0937 1.0914 1.3885 1.3922 1.3904 1.3926 1.0833 1.3904 1.4428 1.3925 1.0837 1.083 1.18 1.18 1.18 1.4737 1.4645 1.0 1.0957 1.0913 1.0876 1.0915 1.0954 1.0905 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 5 5 5 12 12 16 6 10 10 10 13 13 14 10 10 10 17 17 18 10 10 21 11 11 20 20 20 24 21 21 26 22 22 26 23 23 24 1 1 1 39 39 40 23 23 23 31 31 35 30 30 30 32 32 33 30 30 30 36 36 37 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 10 10 10 10 10 10 11 12 12 12 12 12 12 16 16 16 16 16 16 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 26 26 26 29 29 29 29 29 29 30 30 30 30 30 30 31 31 31 31 31 31 35 35 35 35 35 35 6 29 29 3 7 7 4 8 8 5 9 9 6 10 10 5 11 11 12 16 20 16 20 20 21 13 14 15 14 15 15 17 18 19 18 19 19 21 22 22 20 23 23 24 25 25 26 30 30 26 27 27 24 28 28 39 40 41 40 41 41 31 35 42 35 42 42 32 33 34 33 34 34 36 37 38 37 38 38 114.7788 126.285 118.6544 121.1991 119.3148 119.4543 120.954 119.7529 119.2327 119.9564 119.4416 120.5912 116.2135 126.6018 117.103 126.4769 115.5888 117.5415 111.8437 109.4683 105.8136 108.9632 111.5923 109.0873 111.8937 110.5971 110.3696 111.7048 106.9287 108.6286 108.462 109.793 110.1405 111.4858 108.6111 108.2453 108.4937 115.9252 127.0964 116.9066 119.3755 116.4648 123.8853 120.3691 120.4133 119.2085 117.9634 116.3148 125.5468 121.2886 119.4851 119.1972 119.3289 120.8632 119.782 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 113.2825 114.4979 105.5106 111.4033 105.6464 105.5912 110.7426 108.5642 109.3841 109.5016 110.0803 108.5213 108.1826 112.2297 109.555 108.5186 108.7981 109.4855 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 29 29 2 2 29 29 2 2 2 6 6 6 1 1 7 7 2 2 8 8 3 3 9 9 4 4 10 10 4 4 4 6 6 6 1 5 5 5 5 16 16 16 20 20 20 5 5 5 12 12 12 20 20 20 5 5 12 12 16 16 6 6 10 10 22 22 10 10 21 21 11 11 20 20 20 20 25 25 21 21 30 30 21 21 21 26 26 26 22 22 27 27 23 23 23 35 35 35 42 42 42 23 23 23 31 31 31 42 42 42 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 23 23 24 24 24 24 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 2 2 2 2 6 6 6 6 29 29 29 29 29 29 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 10 10 10 10 10 10 11 11 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 30 30 30 30 30 30 26 26 26 26 31 31 31 31 31 31 31 31 31 35 35 35 35 35 35 35 35 35 3 7 3 7 5 11 5 11 39 40 41 39 40 41 4 8 4 8 5 9 5 9 6 10 6 10 1 11 1 11 12 16 20 12 16 20 21 21 13 14 15 13 14 15 13 14 15 17 18 19 17 18 19 17 18 19 21 22 21 22 21 22 20 23 11 23 11 23 24 25 24 25 26 30 26 30 26 27 26 27 24 28 24 28 31 35 42 31 35 42 23 28 23 28 32 33 34 32 33 34 32 33 34 36 37 38 36 37 38 36 37 38 -2.1024 179.9593 171.6764 -6.2619 7.2392 179.8234 -167.0479 5.5362 118.5592 -1.4408 -121.4408 -67.8784 172.1216 52.1216 -2.722 -179.8746 175.2135 -1.9391 3.0742 -175.7368 -179.7586 1.4304 1.4256 -175.1717 -179.7772 3.6255 -6.965 -179.421 169.9667 -2.4893 16.0712 -104.7946 137.7794 -160.4995 78.6347 -38.7913 -125.5732 47.705 -179.7505 -61.6284 59.1265 -58.5918 59.5303 -179.7148 61.9296 -179.9483 -59.1934 62.7553 -177.6896 -57.1953 -59.8434 59.7117 -179.794 178.1068 -62.3381 58.1563 39.1698 -137.632 161.0396 -15.7622 -78.5116 104.6866 -47.669 126.5476 1.8505 -171.9112 178.9901 5.2285 175.7525 -3.144 -1.0219 -179.9184 -179.7979 -4.336 -5.8699 169.592 -2.3227 179.6575 176.587 -1.4328 2.2226 -179.6305 -172.7768 5.3702 76.6293 -154.1233 -38.466 -108.2979 20.9494 136.6067 1.6956 -176.4716 179.721 1.5537 68.0208 -171.7305 -53.4757 -62.787 57.4617 175.7165 -176.9648 -56.7161 61.5387 169.186 -71.1191 50.7228 -60.6367 59.0583 -179.0999 53.5754 173.2704 -64.8878 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00230 0.00392 0.00414 0.00508 0.00811 0.00837 0.00973 0.01284 0.01420 0.01579 0.01786 0.01952 0.02110 0.02168 0.02172 0.02178 0.02183 0.02191 0.02196 0.02205 0.02215 0.02416 0.02887 0.03132 0.03375 0.03790 0.05162 0.05444 0.05457 0.05509 0.05615 0.05670 0.06116 0.06152 0.06165 0.06237 0.06277 0.06359 0.07011 0.07604 0.08440 0.12648 0.13676 0.15403 0.15573 0.15905 0.15990 0.15992 0.15997 0.15998 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16004 0.16006 0.16028 0.16055 0.16096 0.16199 0.16307 0.17980 0.18071 0.19196 0.20908 0.22049 0.22068 0.22262 0.22875 0.23187 0.23515 0.23860 0.24485 0.25545 0.26104 0.26530 0.27833 0.28050 0.28786 0.29449 0.29808 0.34143 0.34214 0.34384 0.34437 0.34456 0.34470 0.34535 0.34614 0.34644 0.34667 0.34705 0.34762 0.34805 0.35138 0.35312 0.35420 0.35548 0.35553 0.35604 0.35654 0.36857 0.39583 0.40034 0.42467 0.42934 0.43471 0.44822 0.45506 0.45923 0.46323 0.46541 0.46967 0.47140 0.47509 0.49311 0.52107 0.73944 -3.14571173e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 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 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 2.64626 2.62358 3.06722 2.63377 2.05222 2.63222 2.05097 2.63404 2.04767 2.62529 2.90309 2.64646 2.88900 2.92136 2.89322 2.54348 2.06528 2.06309 2.06527 2.06541 2.06741 2.06325 2.62680 2.62812 2.61792 2.63672 2.04725 2.61731 2.77859 2.62832 2.04670 2.04630 2.32025 2.30724 2.37532 2.82028 2.80687 1.99393 2.05890 2.05770 2.05488 2.05713 2.05740 2.05587 1.98308 2.20590 2.09021 2.12814 2.07172 2.08276 2.11224 2.09035 2.08007 2.08789 2.08852 2.10673 2.02784 2.19250 2.06260 2.22268 2.01084 2.04581 1.95694 1.90532 1.85828 1.90330 1.94507 1.89341 1.97603 1.93207 1.92601 1.94849 1.86452 1.89781 1.89248 1.91340 1.92638 1.94374 1.89701 1.88668 1.89559 2.02026 2.22646 2.03644 2.11154 2.02997 2.14017 2.11342 2.09593 2.07382 2.09853 2.00120 2.18237 2.11527 2.08657 2.08096 2.05918 2.12397 2.09966 1.95814 1.94923 1.87699 1.93425 1.87741 1.86282 1.95996 1.99235 1.84732 1.95641 1.84969 1.84453 1.89856 1.89106 1.88756 1.93512 1.93542 1.91487 1.88083 1.91809 1.89602 1.91956 1.91654 1.93195 -0.04160 3.13614 3.00293 -0.10252 0.10462 -3.13458 -2.94699 0.09700 2.17878 -0.00509 -2.04335 -1.06527 3.03404 0.99579 -0.02568 -3.13226 3.07954 -0.02704 0.04123 -3.08908 -3.13517 0.01771 0.01242 -3.10451 -3.14058 0.02568 -0.09169 -3.13398 3.02716 -0.01513 0.32726 -1.78378 2.45872 -2.78923 1.38292 -0.65777 -2.29590 0.75847 -3.13161 -1.07122 1.03472 -1.01941 1.04098 -3.13626 1.07037 3.13077 -1.04648 1.09078 -3.10332 -0.99637 -1.05265 1.03643 -3.13981 3.10907 -1.08504 1.02191 0.65688 -2.47679 2.79583 -0.33784 -1.39172 1.75779 -0.77098 2.31316 0.01808 -3.06236 -3.13054 0.07220 3.12645 -0.00835 -0.00715 3.14123 3.11077 -0.07814 -0.08930 3.00497 -0.04129 3.13030 3.09359 -0.01800 0.03748 -3.13364 -3.05158 0.06049 1.51248 -2.51911 -0.49801 -1.67905 0.57255 2.59364 0.02573 -3.08677 3.13742 0.02492 1.12549 -3.05253 -0.97796 -1.14470 0.96046 3.03503 3.13455 -1.04347 1.03109 2.95430 -1.23728 0.87878 -1.07550 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-0.00015 -0.00010 -0.00010 -0.00011 -0.00012 -0.00011 -0.00012 -0.00012 -0.00011 -0.00012 2.64627 2.62358 3.06720 2.63377 2.05222 2.63222 2.05097 2.63404 2.04767 2.62530 2.90310 2.64649 2.88900 2.92136 2.89321 2.54349 2.06528 2.06309 2.06527 2.06540 2.06741 2.06325 2.62681 2.62811 2.61791 2.63673 2.04726 2.61732 2.77859 2.62831 2.04670 2.04630 2.32024 2.30726 2.37530 2.82028 2.80688 1.99394 2.05890 2.05770 2.05488 2.05713 2.05740 2.05587 1.98308 2.20585 2.09024 2.12814 2.07172 2.08277 2.11225 2.09035 2.08006 2.08789 2.08851 2.10672 2.02783 2.19252 2.06258 2.22268 2.01085 2.04580 1.95696 1.90532 1.85827 1.90331 1.94504 1.89341 1.97600 1.93207 1.92601 1.94849 1.86452 1.89780 1.89248 1.91339 1.92637 1.94374 1.89701 1.88668 1.89559 2.02026 2.22646 2.03645 2.11152 2.02999 2.14017 2.11341 2.09594 2.07382 2.09854 2.00121 2.18236 2.11527 2.08657 2.08096 2.05917 2.12397 2.09967 1.95814 1.94922 1.87705 1.93427 1.87738 1.86279 1.95995 1.99234 1.84733 1.95641 1.84968 1.84454 1.89857 1.89107 1.88756 1.93511 1.93541 1.91487 1.88082 1.91809 1.89602 1.91956 1.91654 1.93195 -0.04156 3.13617 3.00297 -0.10249 0.10460 -3.13461 -2.94700 0.09698 2.17864 -0.00524 -2.04349 -1.06541 3.03389 0.99564 -0.02571 -3.13229 3.07952 -0.02705 0.04123 -3.08907 -3.13518 0.01771 0.01245 -3.10447 -3.14056 0.02570 -0.09170 -3.13398 3.02714 -0.01514 0.32724 -1.78383 2.45867 -2.78924 1.38288 -0.65781 -2.29583 0.75853 -3.13167 -1.07127 1.03466 -1.01944 1.04096 -3.13629 1.07033 3.13073 -1.04652 1.09081 -3.10330 -0.99635 -1.05266 1.03642 -3.13982 3.10909 -1.08502 1.02193 0.65692 -2.47672 2.79588 -0.33777 -1.39169 1.75786 -0.77104 2.31309 0.01809 -3.06234 -3.13056 0.07220 3.12641 -0.00838 -0.00717 3.14123 3.11081 -0.07811 -0.08928 3.00499 -0.04128 3.13030 3.09359 -0.01801 0.03746 -3.13363 -3.05159 0.06050 1.51245 -2.51914 -0.49803 -1.67908 0.57251 2.59362 0.02573 -3.08679 3.13743 0.02491 1.12534 -3.05268 -0.97812 -1.14484 0.96032 3.03488 3.13440 -1.04362 1.03094 2.95420 -1.23738 0.87867 -1.07562 1.01599 3.13204 0.93146 3.02307 -1.14406 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000002 0.000437 0.000090 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.567946e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 1 2 2 3 3 4 4 5 5 6 10 10 10 11 12 12 12 16 16 16 20 20 21 22 22 23 23 24 24 26 29 29 29 30 30 30 31 31 31 35 35 35 2 6 29 3 7 4 8 5 9 6 10 11 12 16 20 21 13 14 15 17 18 19 21 22 23 24 25 26 30 26 27 28 39 40 41 31 35 42 32 33 34 36 37 38 1.4003 1.3883 1.6231 1.3937 1.086 1.3929 1.0853 1.3939 1.0836 1.3892 1.5362 1.4004 1.5288 1.5459 1.531 1.346 1.0929 1.0917 1.0929 1.093 1.094 1.0918 1.39 1.3907 1.3853 1.3953 1.0834 1.385 1.4704 1.3908 1.0831 1.0829 1.2278 1.2209 1.257 1.4924 1.4853 1.0551 1.0895 1.0889 1.0874 1.0886 1.0887 1.0879 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 5 5 5 12 12 16 6 10 10 10 13 13 14 10 10 10 17 17 18 10 10 21 11 11 20 20 20 24 21 21 26 22 22 26 23 23 24 1 1 1 39 39 40 23 23 23 31 31 35 30 30 30 32 32 33 30 30 30 36 36 37 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 10 10 10 10 10 10 11 12 12 12 12 12 12 16 16 16 16 16 16 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 26 26 26 29 29 29 29 29 29 30 30 30 30 30 30 31 31 31 31 31 31 35 35 35 35 35 35 6 29 29 3 7 7 4 8 8 5 9 9 6 10 10 5 11 11 12 16 20 16 20 20 21 13 14 15 14 15 15 17 18 19 18 19 19 21 22 22 20 23 23 24 25 25 26 30 30 26 27 27 24 28 28 39 40 41 40 41 41 31 35 42 35 42 42 32 33 34 33 34 34 36 37 38 37 38 38 113.6221 126.3885 119.76 121.9336 118.7008 119.3336 121.0226 119.7685 119.179 119.627 119.6632 120.7066 116.1864 125.6212 118.178 127.35 115.2127 117.2165 112.1243 109.1666 106.4716 109.0512 111.4441 108.4842 113.218 110.6992 110.3525 111.6401 106.8291 108.7363 108.4314 109.6297 110.3733 111.3681 108.6908 108.0987 108.6092 115.7522 127.5669 116.6794 120.9821 116.3089 122.6228 121.0898 120.0881 118.8209 120.2371 114.6605 125.0408 121.1959 119.5518 119.2303 117.9821 121.6945 120.3017 112.1932 111.6824 107.5438 110.8246 107.5676 106.7318 112.2972 114.1533 105.8439 112.0938 105.9792 105.684 108.7795 108.3496 108.1493 110.8744 110.8912 109.714 107.7634 109.8986 108.6339 109.9825 109.8095 110.6928 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 29 29 2 2 29 29 2 2 2 6 6 6 1 1 7 7 2 2 8 8 3 3 9 9 4 4 10 10 4 4 4 6 6 6 1 5 5 5 5 16 16 16 20 20 20 5 5 5 12 12 12 20 20 20 5 5 12 12 16 16 6 6 10 10 22 22 10 10 21 21 11 11 20 20 20 20 25 25 21 21 30 30 21 21 21 26 26 26 22 22 27 27 23 23 23 35 35 35 42 42 42 23 23 23 31 31 31 42 42 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 23 23 24 24 24 24 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 2 2 2 2 6 6 6 6 29 29 29 29 29 29 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 10 10 10 10 10 10 11 11 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 30 30 30 30 30 30 26 26 26 26 31 31 31 31 31 31 31 31 31 35 35 35 35 35 35 35 35 3 7 3 7 5 11 5 11 39 40 41 39 40 41 4 8 4 8 5 9 5 9 6 10 6 10 1 11 1 11 12 16 20 12 16 20 21 21 13 14 15 13 14 15 13 14 15 17 18 19 17 18 19 17 18 19 21 22 21 22 21 22 20 23 11 23 11 23 24 25 24 25 26 30 26 30 26 27 26 27 24 28 24 28 31 35 42 31 35 42 23 28 23 28 32 33 34 32 33 34 32 33 34 36 37 38 36 37 38 36 37 -2.3836 179.6874 172.0552 -5.8737 5.9942 -179.598 -168.85 5.5578 124.835 -0.2918 -117.0753 -61.0353 173.8379 57.0543 -1.4713 -179.4653 176.4449 -1.5491 2.3625 -176.991 -179.632 1.0146 0.7116 -177.8753 -179.9418 1.4712 -5.2533 -179.5636 173.4436 -0.8667 18.7505 -102.2032 140.8742 -159.8109 79.2353 -37.6872 -131.5455 43.4571 -179.4282 -61.3764 59.2849 -58.4078 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= 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 (5D, 7F) 1 6 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 6 No pseudopotential on this center. 6 6 No pseudopotential on this center. 7 1 No pseudopotential on this center. 8 1 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 6 No pseudopotential on this center. 11 8 No pseudopotential on this center. 12 6 No pseudopotential on this center. 13 1 No pseudopotential on this center. 14 1 No pseudopotential on this center. 15 1 No pseudopotential on this center. 16 6 No pseudopotential on this center. 17 1 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 1 No pseudopotential on this center. 20 6 No pseudopotential on this center. 21 6 No pseudopotential on this center. 22 6 No pseudopotential on this center. 23 6 No pseudopotential on this center. 24 6 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 5 No pseudopotential on this center. 30 7 No pseudopotential on this center. 31 6 No pseudopotential on this center. 32 1 No pseudopotential on this center. 33 1 No pseudopotential on this center. 34 1 No pseudopotential on this center. 35 6 No pseudopotential on this center. 36 1 No pseudopotential on this center. 37 1 No pseudopotential on this center. 38 1 No pseudopotential on this center. 39 1 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. 42 42 42 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 0 244.9989999999999 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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|2 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|3 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|4 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|5 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|6 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|7 H 1S|2S|3S|4S|5PX|5PY|5PZ|8 H 1S|2S|3S|4S|5PX|5PY|5PZ|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 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|12 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|13 H 1S|2S|3S|4S|5PX|5PY|5PZ|14 H 1S|2S|3S|4S|5PX|5PY|5PZ|15 H 1S|2S|3S|4S|5PX|5PY|5PZ|16 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0|6D+1|6D-1|6D+2|6D-2|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 H 1S|2S|3S|4S|5PX|5PY|5PZ|34 H 1S|2S|3S|4S|5PX|5PY|5PZ|35 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|36 H 1S|2S|3S|4S|5PX|5PY|5PZ|37 H 1S|2S|3S|4S|5PX|5PY|5PZ|38 H 1S|2S|3S|4S|5PX|5PY|5PZ|39 H 1S|2S|3S|4S|5PX|5PY|5PZ|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 1.10456 0.88463 0.23426 0.22860 0.16114 0.76325 0.54029 0.52550 0.41021 0.49083 0.20205 0.15853 0.30377 -0.26479 0.04282 -0.23916 -0.05380 0.00580 0.01013 0.01021 0.02222 0.01150 1.10444 0.88470 0.22882 0.22750 0.17843 0.75554 0.51864 0.51848 0.44509 0.46606 0.18299 0.26052 0.35691 -0.10451 0.06824 0.11602 0.02228 0.00549 0.00960 0.00727 0.02062 0.01663 1.10441 0.88472 0.22419 0.23452 0.17919 0.75366 0.51081 0.52670 0.44745 0.43937 0.25711 0.16472 0.35479 0.34801 0.11244 0.09468 0.03540 0.00395 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0.18291 0.76194 0.53203 0.49070 0.46049 0.38647 0.14593 0.09245 0.25289 0.03267 0.13320 0.09946 0.12796 0.01494 0.01868 0.02146 0.03843 0.03114 1.10442 0.88467 0.23389 0.22563 0.17767 0.75591 0.52726 0.51425 0.44423 0.47475 0.18640 0.24177 0.33699 -0.52762 0.07689 -0.03560 0.10437 0.00654 0.01022 0.00658 0.01522 0.01988 1.10437 0.88466 0.22974 0.20100 0.20748 0.74818 0.52007 0.48234 0.50541 0.40695 0.16146 0.05066 0.39736 -0.24639 0.09358 0.05633 -0.15555 0.00970 0.01255 0.01021 0.02592 0.02476 1.10439 0.88474 0.23260 0.22524 0.18107 0.75265 0.52456 0.51467 0.45348 0.44020 0.17871 0.24959 0.35087 0.30583 0.00530 0.04583 0.03659 0.00415 0.01063 0.00720 0.01716 0.01880 0.27212 0.48910 0.04104 -0.02918 0.00802 0.01133 0.00594 1.10437 0.88466 0.23104 0.22861 0.18212 0.75170 0.52014 0.51957 0.45449 0.47072 0.24581 0.17960 0.34145 0.37830 0.14083 -0.05282 0.02605 0.00676 0.00593 0.01193 0.01920 0.01423 0.27181 0.49173 0.01408 -0.05985 0.00584 0.01157 0.00743 0.27095 0.49094 0.03920 -0.01142 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0.01008 0.00784 0.00391 0.27014 0.46664 -0.01033 -0.00262 0.00503 0.00476 0.01189 0.25879 0.53623 0.29118 0.01058 0.00277 0.00261 0.00681 0.25986 0.54507 0.28701 -0.04611 0.00216 0.00707 0.00336 0.25703 0.57249 0.30225 -0.01818 0.00398 0.00299 0.00485 0.24226 0.35525 0.11300 -0.08224 0.01905 0.02028 0.00643 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 C C C C C C H H H C O C H H H C H H H C C C C C H C H H B N C H H H C H H H H H H H 0.447451 -0.289793 -0.730960 -0.156097 0.297145 -0.271301 0.224783 0.217281 0.163367 -0.007998 -0.083224 -0.458040 0.158995 0.176863 0.193378 -0.804995 0.191604 0.180995 0.204933 0.197094 -0.261244 0.215702 0.269232 -0.544259 0.201636 -0.664697 0.257382 0.184717 -0.370404 0.264716 -0.430611 0.225969 0.232344 0.251751 -0.396871 0.225839 0.199703 0.254481 -0.108983 -0.058430 -0.125410 0.325957 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 68 69 70 71 72 73 74 75 76 77 O O O O O V V V V V -0.346926 -0.334931 -0.331792 -0.302645 -0.285755 0.024610 0.030303 0.038978 0.042118 0.048091 1.343343 1.176746 0.995836 1.304227 1.187702 1.321071 0.177870 1.287293 0.159847 0.211069 8.121780368073D+02 8.2541 -9.5529 -0.3378 12.6294 -85.8990 -147.0508 -122.9770 6.9270 0.2871 1.0548 32.7433 -28.4085 -4.3347 6.9270 0.2871 1.0548 137.5483 -182.1214 14.1424 4.2926 5.0124 -9.6162 23.4808 -14.7992 -14.8688 11.4726 -3164.1034 -3250.9396 -654.4692 150.0861 -6.9939 -6.5305 35.7775 -23.9701 11.5398 -1017.0035 -682.3507 -607.1778 1.7528 -12.7756 32.0169 0 -815.785337 5.986E-9 3.124E-6 24.3438189,-21.1210452,-3.2227737,5.1500585,0.2134239,0.7841986 C01 [X(C17H22B1N1O1)] 3.247414 -3.7584142 -0.1328827 0.000007600 -0.000002582 0.000007081 -0.000004196 0.000003181 -0.000007875 0.000003579 -0.000000617 0.000001510 0.000002238 0.000003324 0.000000767 -0.000005867 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-0.000000039 0.000000743 0.000001749 0.000001396 -0.000000198 0.000000193 -0.000000251 0.000002638 -0.000000405 -0.000000191 -0.000001173 -0.000000947 -0.000000824 0.000000727 -0.000001622 0.000000953 -0.000000128 0.000000394 0.000000810 -0.000002115 -0.000000214 -0.000000814 -0.000001293 -0.000004883 0.000001494 0.000001976 -0.000005778 0.000001354 0.000002006 0.000002667 0.000001774 -0.000001019 0.000003448 244.9989999999999 AuxInfo=1/0/N:12,16,31,35,3,24,4,22,2,26,5,20,1,23,6,21,10,29,30,11/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.4,19.4/rA:42nC3C3C3C3C3C3HHHCOCHHHCHHHC3C3C3C3C3HC3HHB4N4CHHHCHHHHHHH/rB:s1;s2;s3;s4;s1s5;s2;s3;s4;s5;s6;s10;s12;s12;s12;s10;s16;s16;s16;s10;s11s20;s20;s21;s22;s22;s23s24;s24;s26;s1;s23;s30;s31;s31;s31;s30;s35;s35;s35;s29;s29;s29;s30;/rC:-1.0691,2.3648,-.0947;-2.2938,2.7601,-.6467;-3.3312,1.8549,-.8635;-3.1785,.503,-.5648;-1.9886,.0534,.0052;-1.0231,1.0213,.2524;-2.4218,3.797,-.9432;-4.263,2.198,-1.3017;-3.9816,-.1895,-.7875;-1.6558,-1.407,.3466;.1847,.5918,.8162;-2.5536,-2.3922,-.402;-2.304,-3.4221,-.1347;-3.5987,-2.2385,-.1262;-2.4617,-2.2785,-1.485;-1.8263,-1.6242,1.8676;-2.868,-1.4503,2.1489;-1.5564,-2.6492,2.1386;-1.201,-.9363,2.4403;-.181,-1.611,-.0106;.6595,-.5368,.2574;.4064,-2.7375,-.5764;1.9999,-.5319,-.0926;1.7713,-2.771,-.8638;-.1975,-3.6067,-.8077;2.582,-1.6632,-.64;2.2047,-3.6651,-1.2947;3.629,-1.6878,-.9153;.2664,3.2775,.0386;2.6817,.7552,.1084;3.212,.9046,1.4954;3.9835,.1528,1.6588;3.6203,1.9086,1.6001;2.3862,.7701,2.19;3.7087,1.0659,-.9188;4.006,2.1049,-.7875;4.5705,.4132,-.7904;3.2672,.9305,-1.9038;.676,3.3342,1.1947;.0947,4.3974,-.4165;1.1647,2.7384,-.6561;1.9375,1.4954,.0007; Gaussian 16 GINC-IRENE5120 PENASFRA h_xanthene_h2 ES64L-G16RevC.02 RwB97XD GenECP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/GenECP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 244.9989999999999 AuxInfo=1/0/N:12,16,31,35,3,24,4,22,2,26,5,20,1,23,6,21,10,29,30,11/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.4,19.4/rA:42nC3C3C3C3C3C3HHHCOCHHHCHHHC3C3C3C3C3HC3HHB4N4CHHHCHHHHHHH/rB:s1;s2;s3;s4;s1s5;s2;s3;s4;s5;s6;s10;s12;s12;s12;s10;s16;s16;s16;s10;s11s20;s20;s21;s22;s22;s23s24;s24;s26;s1;s23;s30;s31;s31;s31;s30;s35;s35;s35;s29;s29;s29;s30;/rC:-1.0691,2.3648,-.0947;-2.2938,2.7601,-.6467;-3.3312,1.8549,-.8635;-3.1785,.503,-.5648;-1.9886,.0534,.0052;-1.0231,1.0213,.2524;-2.4218,3.797,-.9432;-4.263,2.198,-1.3017;-3.9816,-.1895,-.7875;-1.6558,-1.407,.3466;.1847,.5918,.8162;-2.5536,-2.3922,-.402;-2.304,-3.4221,-.1347;-3.5987,-2.2385,-.1262;-2.4617,-2.2785,-1.485;-1.8263,-1.6242,1.8676;-2.868,-1.4503,2.1489;-1.5564,-2.6492,2.1386;-1.201,-.9363,2.4403;-.181,-1.611,-.0106;.6595,-.5368,.2574;.4064,-2.7375,-.5764;1.9999,-.5319,-.0926;1.7713,-2.771,-.8638;-.1975,-3.6067,-.8077;2.582,-1.6632,-.64;2.2047,-3.6651,-1.2947;3.629,-1.6878,-.9153;.2664,3.2775,.0386;2.6817,.7552,.1084;3.212,.9046,1.4954;3.9835,.1528,1.6588;3.6203,1.9086,1.6001;2.3862,.7701,2.19;3.7087,1.0659,-.9188;4.006,2.1049,-.7875;4.5705,.4132,-.7904;3.2672,.9305,-1.9038;.676,3.3342,1.1947;.0947,4.3974,-.4165;1.1647,2.7384,-.6561;1.9375,1.4954,.0007; h_xanthene_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 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 1 2 2 3 3 4 4 5 5 6 10 10 10 11 12 12 12 16 16 16 20 20 21 22 22 23 23 24 24 26 29 29 29 30 30 30 31 31 31 35 35 35 2 6 29 3 7 4 8 5 9 6 10 11 12 16 20 21 13 14 15 17 18 19 21 22 23 24 25 26 30 26 27 28 39 40 41 31 35 42 32 33 34 36 37 38 1.4003 1.3883 1.6231 1.3937 1.086 1.3929 1.0853 1.3939 1.0836 1.3892 1.5362 1.4004 1.5288 1.5459 1.531 1.346 1.0929 1.0917 1.0929 1.093 1.094 1.0918 1.39 1.3907 1.3853 1.3953 1.0834 1.385 1.4704 1.3908 1.0831 1.0829 1.2278 1.2209 1.257 1.4924 1.4853 1.0551 1.0895 1.0889 1.0874 1.0886 1.0887 1.0879 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 5 5 5 12 12 16 6 10 10 10 13 13 14 10 10 10 17 17 18 10 10 21 11 11 20 20 20 24 21 21 26 22 22 26 23 23 24 1 1 1 39 39 40 23 23 23 31 31 35 30 30 30 32 32 33 30 30 30 36 36 37 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 10 10 10 10 10 10 11 12 12 12 12 12 12 16 16 16 16 16 16 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 26 26 26 29 29 29 29 29 29 30 30 30 30 30 30 31 31 31 31 31 31 35 35 35 35 35 35 6 29 29 3 7 7 4 8 8 5 9 9 6 10 10 5 11 11 12 16 20 16 20 20 21 13 14 15 14 15 15 17 18 19 18 19 19 21 22 22 20 23 23 24 25 25 26 30 30 26 27 27 24 28 28 39 40 41 40 41 41 31 35 42 35 42 42 32 33 34 33 34 34 36 37 38 37 38 38 113.6221 126.3885 119.76 121.9336 118.7008 119.3336 121.0226 119.7685 119.179 119.627 119.6632 120.7066 116.1864 125.6212 118.178 127.35 115.2127 117.2165 112.1243 109.1666 106.4716 109.0512 111.4441 108.4842 113.218 110.6992 110.3525 111.6401 106.8291 108.7363 108.4314 109.6297 110.3733 111.3681 108.6908 108.0987 108.6092 115.7522 127.5669 116.6794 120.9821 116.3089 122.6228 121.0898 120.0881 118.8209 120.2371 114.6605 125.0408 121.1959 119.5518 119.2303 117.9821 121.6945 120.3017 112.1932 111.6824 107.5438 110.8246 107.5676 106.7318 112.2972 114.1533 105.8439 112.0938 105.9792 105.684 108.7795 108.3496 108.1493 110.8744 110.8912 109.714 107.7634 109.8986 108.6339 109.9825 109.8095 110.6928 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 6 6 29 29 2 2 29 29 2 2 2 6 6 6 1 1 7 7 2 2 8 8 3 3 9 9 4 4 10 10 4 4 4 6 6 6 1 5 5 5 5 16 16 16 20 20 20 5 5 5 12 12 12 20 20 20 5 5 12 12 16 16 6 6 10 10 22 22 10 10 21 21 11 11 20 20 20 20 25 25 21 21 30 30 21 21 21 26 26 26 22 22 27 27 23 23 23 35 35 35 42 42 42 23 23 23 31 31 31 42 42 42 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 23 23 24 24 24 24 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 2 2 2 2 6 6 6 6 29 29 29 29 29 29 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 10 10 10 10 10 10 11 11 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 30 30 30 30 30 30 26 26 26 26 31 31 31 31 31 31 31 31 31 35 35 35 35 35 35 35 35 35 3 7 3 7 5 11 5 11 39 40 41 39 40 41 4 8 4 8 5 9 5 9 6 10 6 10 1 11 1 11 12 16 20 12 16 20 21 21 13 14 15 13 14 15 13 14 15 17 18 19 17 18 19 17 18 19 21 22 21 22 21 22 20 23 11 23 11 23 24 25 24 25 26 30 26 30 26 27 26 27 24 28 24 28 31 35 42 31 35 42 23 28 23 28 32 33 34 32 33 34 32 33 34 36 37 38 36 37 38 36 37 38 -2.3836 179.6874 172.0552 -5.8737 5.9942 -179.598 -168.85 5.5578 124.835 -0.2918 -117.0753 -61.0353 173.8379 57.0543 -1.4713 -179.4653 176.4449 -1.5491 2.3625 -176.991 -179.632 1.0146 0.7116 -177.8753 -179.9418 1.4712 -5.2533 -179.5636 173.4436 -0.8667 18.7505 -102.2032 140.8742 -159.8109 79.2353 -37.6872 -131.5455 43.4571 -179.4282 -61.3764 59.2849 -58.4078 59.644 -179.6947 61.3279 179.3797 -59.959 62.4974 -177.8071 -57.0878 -60.3126 59.383 -179.8978 178.1365 -62.1679 58.5513 37.6363 -141.9098 160.1894 -19.3567 -79.7398 100.714 -44.174 132.5345 1.036 -175.4606 -179.3666 4.1368 179.1326 -0.4784 -0.4098 179.9791 178.2341 -4.4772 -5.1163 172.1724 -2.366 179.3527 177.2499 -1.0314 2.1477 -179.5442 -174.8425 3.4656 86.6586 -144.3343 -28.5341 -96.2025 32.8046 148.6048 1.474 -176.8587 179.7607 1.428 64.4859 -174.897 -56.0333 -65.5866 55.0305 173.8943 179.5965 -59.7865 59.0773 169.2689 -70.8907 50.3501 -61.6218 58.2186 179.4594 53.3755 173.2159 -65.5433 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00256 0.00328 0.00344 0.00392 0.00475 0.00503 0.00776 0.01329 0.01394 0.01554 0.01684 0.01749 0.01842 0.01912 0.01990 0.02119 0.02288 0.02398 0.02490 0.02587 0.02705 0.02928 0.02939 0.03263 0.03324 0.03678 0.04499 0.04566 0.04591 0.04610 0.04724 0.04757 0.04774 0.04813 0.04874 0.04976 0.05019 0.05385 0.05801 0.06808 0.07260 0.09952 0.10873 0.11251 0.11450 0.11473 0.11872 0.11976 0.12096 0.12246 0.12292 0.12547 0.12811 0.13199 0.13827 0.13923 0.14474 0.15105 0.15382 0.15885 0.16198 0.16291 0.16740 0.17422 0.17645 0.17949 0.18318 0.18508 0.18786 0.19224 0.19414 0.19704 0.19811 0.20234 0.20647 0.21037 0.21812 0.22554 0.24225 0.25376 0.27344 0.27599 0.27766 0.28383 0.30634 0.31277 0.32193 0.32833 0.33673 0.33823 0.33988 0.34022 0.34175 0.34581 0.34700 0.34963 0.35115 0.35212 0.35309 0.35459 0.35693 0.35713 0.35733 0.35966 0.36119 0.36475 0.36748 0.36919 0.37502 0.39863 0.40922 0.43461 0.44858 0.46329 0.46685 0.47900 0.49883 0.51397 0.54942 0.74087 Angle between quadratic step and forces= 71.70 degrees. 1 2 0.00015138 0.00000002 0.00000002 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 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 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 2.64626 2.62358 3.06722 2.63377 2.05222 2.63222 2.05097 2.63404 2.04767 2.62529 2.90309 2.64646 2.88900 2.92136 2.89322 2.54348 2.06528 2.06309 2.06527 2.06541 2.06741 2.06325 2.62680 2.62812 2.61792 2.63672 2.04725 2.61731 2.77859 2.62832 2.04670 2.04630 2.32025 2.30724 2.37532 2.82028 2.80687 1.99393 2.05890 2.05770 2.05488 2.05713 2.05740 2.05587 1.98308 2.20590 2.09021 2.12814 2.07172 2.08276 2.11224 2.09035 2.08007 2.08789 2.08852 2.10673 2.02784 2.19250 2.06260 2.22268 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-0.00007 -0.00004 -0.00001 0.00001 0.00004 0.00003 0.00002 0.00001 0.00001 0.00001 -0.00002 -0.00002 -0.00002 0.00001 -0.00001 0.00002 -0.00011 -0.00012 -0.00009 -0.00012 -0.00013 -0.00010 0.00001 -0.00002 0.00001 -0.00001 -0.00031 -0.00032 -0.00032 -0.00030 -0.00030 -0.00031 -0.00031 -0.00031 -0.00032 -0.00031 -0.00031 -0.00032 -0.00033 -0.00032 -0.00033 -0.00034 -0.00033 -0.00034 2.64628 2.62357 3.06718 2.63376 2.05221 2.63223 2.05097 2.63403 2.04767 2.62530 2.90309 2.64651 2.88900 2.92136 2.89321 2.54350 2.06528 2.06309 2.06527 2.06540 2.06741 2.06325 2.62682 2.62810 2.61791 2.63674 2.04726 2.61733 2.77858 2.62831 2.04670 2.04630 2.32023 2.30725 2.37531 2.82029 2.80688 1.99394 2.05890 2.05770 2.05488 2.05713 2.05740 2.05587 1.98308 2.20584 2.09026 2.12814 2.07171 2.08278 2.11225 2.09036 2.08005 2.08789 2.08851 2.10673 2.02783 2.19252 2.06258 2.22268 2.01086 2.04578 1.95694 1.90532 1.85827 1.90331 1.94505 1.89342 1.97599 1.93207 1.92601 1.94849 1.86453 1.89780 1.89248 1.91340 1.92637 1.94373 1.89701 1.88669 1.89560 2.02025 2.22646 2.03645 2.11151 2.03001 2.14017 2.11341 2.09594 2.07381 2.09853 2.00123 2.18235 2.11527 2.08656 2.08097 2.05918 2.12396 2.09967 1.95814 1.94923 1.87706 1.93429 1.87736 1.86277 1.95995 1.99234 1.84734 1.95641 1.84967 1.84455 1.89857 1.89107 1.88755 1.93511 1.93542 1.91486 1.88082 1.91809 1.89603 1.91957 1.91653 1.93194 -0.04155 3.13616 3.00299 -0.10248 0.10460 -3.13462 -2.94701 0.09696 2.17863 -0.00529 -2.04352 -1.06542 3.03385 0.99562 -0.02572 -3.13229 3.07953 -0.02704 0.04123 -3.08906 -3.13519 0.01771 0.01245 -3.10445 -3.14056 0.02572 -0.09171 -3.13397 3.02711 -0.01515 0.32720 -1.78386 2.45863 -2.78926 1.38287 -0.65782 -2.29577 0.75858 -3.13164 -1.07124 1.03469 -1.01942 1.04098 -3.13627 1.07036 3.13077 -1.04649 1.09079 -3.10331 -0.99636 -1.05266 1.03642 -3.13981 3.10908 -1.08503 1.02192 0.65694 -2.47668 2.79588 -0.33774 -1.39167 1.75790 -0.77110 2.31303 0.01811 -3.06232 -3.13056 0.07220 3.12638 -0.00839 -0.00717 3.14124 3.11081 -0.07811 -0.08928 3.00498 -0.04128 3.13030 3.09358 -0.01802 0.03746 -3.13363 -3.05159 0.06050 1.51237 -2.51923 -0.49811 -1.67917 0.57242 2.59354 0.02573 -3.08679 3.13743 0.02491 1.12518 -3.05284 -0.97829 -1.14500 0.96016 3.03472 3.13424 -1.04378 1.03078 2.95399 -1.23758 0.87846 -1.07583 1.01579 3.13183 0.93124 3.02285 -1.14429 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000002 0.000609 0.000151 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.314639e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 1 2 2 3 3 4 4 5 5 6 10 10 10 11 12 12 12 16 16 16 20 20 21 22 22 23 23 24 24 26 29 29 29 30 30 30 31 31 31 35 35 35 2 6 29 3 7 4 8 5 9 6 10 11 12 16 20 21 13 14 15 17 18 19 21 22 23 24 25 26 30 26 27 28 39 40 41 31 35 42 32 33 34 36 37 38 1.4003 1.3883 1.6231 1.3937 1.086 1.3929 1.0853 1.3939 1.0836 1.3892 1.5362 1.4004 1.5288 1.5459 1.531 1.346 1.0929 1.0917 1.0929 1.093 1.094 1.0918 1.39 1.3907 1.3853 1.3953 1.0834 1.385 1.4704 1.3908 1.0831 1.0829 1.2278 1.2209 1.257 1.4924 1.4853 1.0551 1.0895 1.0889 1.0874 1.0886 1.0887 1.0879 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 5 5 5 12 12 16 6 10 10 10 13 13 14 10 10 10 17 17 18 10 10 21 11 11 20 20 20 24 21 21 26 22 22 26 23 23 24 1 1 1 39 39 40 23 23 23 31 31 35 30 30 30 32 32 33 30 30 30 36 36 37 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 10 10 10 10 10 10 11 12 12 12 12 12 12 16 16 16 16 16 16 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 26 26 26 29 29 29 29 29 29 30 30 30 30 30 30 31 31 31 31 31 31 35 35 35 35 35 35 6 29 29 3 7 7 4 8 8 5 9 9 6 10 10 5 11 11 12 16 20 16 20 20 21 13 14 15 14 15 15 17 18 19 18 19 19 21 22 22 20 23 23 24 25 25 26 30 30 26 27 27 24 28 28 39 40 41 40 41 41 31 35 42 35 42 42 32 33 34 33 34 34 36 37 38 37 38 38 113.6221 126.3885 119.76 121.9336 118.7008 119.3336 121.0226 119.7685 119.179 119.627 119.6632 120.7066 116.1864 125.6212 118.178 127.35 115.2127 117.2165 112.1243 109.1666 106.4716 109.0512 111.4441 108.4842 113.218 110.6992 110.3525 111.6401 106.8291 108.7363 108.4314 109.6297 110.3733 111.3681 108.6908 108.0987 108.6092 115.7522 127.5669 116.6794 120.9821 116.3089 122.6228 121.0898 120.0881 118.8209 120.2371 114.6605 125.0408 121.1959 119.5518 119.2303 117.9821 121.6945 120.3017 112.1932 111.6824 107.5438 110.8246 107.5676 106.7318 112.2972 114.1533 105.8439 112.0938 105.9792 105.684 108.7795 108.3496 108.1493 110.8744 110.8912 109.714 107.7634 109.8986 108.6339 109.9825 109.8095 110.6928 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 29 29 2 2 29 29 2 2 2 6 6 6 1 1 7 7 2 2 8 8 3 3 9 9 4 4 10 10 4 4 4 6 6 6 1 5 5 5 5 16 16 16 20 20 20 5 5 5 12 12 12 20 20 20 5 5 12 12 16 16 6 6 10 10 22 22 10 10 21 21 11 11 20 20 20 20 25 25 21 21 30 30 21 21 21 26 26 26 22 22 27 27 23 23 23 35 35 35 42 42 42 23 23 23 31 31 31 42 42 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 23 23 24 24 24 24 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 2 2 2 2 6 6 6 6 29 29 29 29 29 29 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 10 10 10 10 10 10 11 11 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 30 30 30 30 30 30 26 26 26 26 31 31 31 31 31 31 31 31 31 35 35 35 35 35 35 35 35 3 7 3 7 5 11 5 11 39 40 41 39 40 41 4 8 4 8 5 9 5 9 6 10 6 10 1 11 1 11 12 16 20 12 16 20 21 21 13 14 15 13 14 15 13 14 15 17 18 19 17 18 19 17 18 19 21 22 21 22 21 22 20 23 11 23 11 23 24 25 24 25 26 30 26 30 26 27 26 27 24 28 24 28 31 35 42 31 35 42 23 28 23 28 32 33 34 32 33 34 32 33 34 36 37 38 36 37 38 36 37 -2.3836 179.6874 172.0552 -5.8737 5.9942 -179.598 -168.85 5.5578 124.835 -0.2918 -117.0753 -61.0353 173.8379 57.0543 -1.4713 -179.4653 176.4449 -1.5491 2.3625 -176.991 -179.632 1.0146 0.7116 -177.8753 -179.9418 1.4712 -5.2533 -179.5636 173.4436 -0.8667 18.7505 -102.2032 140.8742 -159.8109 79.2353 -37.6872 -131.5455 43.4571 -179.4282 -61.3764 59.2849 -58.4078 59.644 -179.6947 61.3279 179.3797 -59.959 62.4974 -177.8071 -57.0878 -60.3126 59.383 -179.8978 178.1365 -62.1679 58.5513 37.6363 -141.9098 160.1894 -19.3567 -79.7398 100.714 -44.174 132.5345 1.036 -175.4606 -179.3666 4.1368 179.1326 -0.4784 -0.4098 179.9791 178.2341 -4.4772 -5.1163 172.1724 -2.366 179.3527 177.2499 -1.0314 2.1477 -179.5442 -174.8425 3.4656 86.6586 -144.3343 -28.5341 -96.2025 32.8046 148.6048 1.474 -176.8587 179.7607 1.428 64.4859 -174.897 -56.0333 -65.5866 55.0305 173.8943 179.5965 -59.7865 59.0773 169.2689 -70.8907 50.3501 -61.6218 58.2186 179.4594 53.3755 173.2159 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0.000000 1.400341 0.000000 2.442969 1.393733 0.000000 2.852467 2.425644 1.392913 0.000000 2.489529 2.800767 2.408881 1.393875 0.000000 1.388341 2.333774 2.695809 2.362614 1.389242 0.000000 2.144986 1.085988 2.145890 3.400854 3.886036 3.330177 0.000000 3.418403 2.149996 1.085327 2.142951 3.388247 3.781075 2.464749 0.000000 3.935321 3.401224 2.146693 1.083580 2.158600 3.361541 4.283541 2.458382 0.000000 3.842527 4.331085 3.861522 2.607159 1.536249 2.511109 5.415843 4.744509 2.859718 0.000000 2.354826 3.603447 4.096176 3.636783 2.381358 1.400447 4.490274 5.181460 4.532182 2.757395 0.000000 4.992732 5.164682 4.342334 2.966375 2.542898 3.797745 6.214210 4.980139 2.653278 1.528795 4.229333 0.000000 5.917353 6.203414 5.425262 4.044305 3.492656 4.640559 7.265185 6.065101 3.700065 2.170895 4.817701 1.092898 0.000000 5.252655 5.192301 4.167916 2.808030 2.804086 4.171762 6.203205 4.637456 2.186916 2.165659 4.818051 1.091739 1.754196 0.000000 5.043054 5.110615 4.269328 3.016177 2.807591 3.997103 6.099689 4.828792 2.675903 2.182643 4.531923 1.092892 1.776560 1.772226 0.000000 4.509553 5.075698 4.672085 3.502875 2.511846 3.202018 6.135522 5.530961 3.708600 1.545917 3.171827 2.503988 2.733160 2.737562 3.474511 0.000000 4.777525 5.086518 4.495969 3.357939 2.762227 3.620695 6.106892 5.211774 3.384098 2.172479 3.907142 2.737276 3.069323 2.516138 3.749135 1.092966 0.000000 5.510458 6.128821 5.696483 4.458244 3.470205 4.161123 7.197201 6.531222 4.527045 2.182737 3.909547 2.741344 2.514816 3.077178 3.753364 1.094028 1.777031 0.000000 4.164223 4.938348 4.821191 3.874586 2.743970 2.941247 5.944944 5.762119 4.325290 2.193610 2.625481 3.468090 3.745209 3.745868 4.335778 1.091827 1.768640 1.775200 0.000000 4.074659 4.896473 4.760653 3.709584 2.457215 2.776226 5.927676 5.730463 4.131436 1.531029 2.381177 2.528379 2.793330 3.476745 2.796633 2.496937 3.450938 2.754698 2.739047 0.000000 3.395802 4.517687 4.785674 4.060470 2.724771 2.293258 5.451413 5.843046 4.769946 2.474994 1.345950 3.768496 4.154681 4.601681 3.976390 3.155050 4.105559 3.593213 2.895879 1.390045 0.000000 5.333162 6.125356 5.928087 4.832419 3.723361 4.105977 7.129709 6.832897 5.078510 2.621941 3.615683 2.985157 2.830193 4.061073 3.043407 3.492467 4.450325 3.351300 3.863721 1.390739 2.366934 0.000000 4.220136 5.438791 5.891661 5.301842 4.032384 3.416140 6.246130 6.938158 6.031450 3.784512 2.320256 4.928610 5.184513 5.853059 4.989554 4.435689 5.437323 4.701964 4.101833 2.434689 1.385345 2.763741 0.000000 5.919076 6.867706 6.887259 5.942122 4.782174 4.841069 7.792718 7.829142 6.306022 3.882053 4.080212 4.365992 4.190953 5.446546 4.306654 4.660293 5.687142 4.483595 4.808077 2.425914 2.735790 1.395292 2.379163 0.000000 6.076779 6.705030 6.297057 5.082854 4.155197 4.819149 7.731816 7.104060 5.098784 2.880594 4.517879 2.681606 2.219111 3.728910 2.711075 3.706824 4.530212 3.382869 4.322896 2.149072 3.360542 1.083360 3.846376 2.139606 0.000000 5.463754 6.583278 6.884256 6.154776 4.924762 4.582537 7.412400 7.886754 6.728630 4.358618 3.598964 5.192577 5.217520 6.228669 5.150933 5.071723 6.125813 5.081209 4.932286 2.834283 2.402068 2.427277 1.385020 1.390849 3.395753 0.000000 6.965478 7.870245 7.829641 6.847276 5.753372 5.897032 8.787006 8.729729 7.113939 4.764075 5.163141 5.005923 4.661931 6.089392 4.871867 5.514932 6.518900 5.192808 5.744163 3.400010 3.818756 2.147218 3.362151 1.083068 2.451799 2.139789 0.000000 6.258497 7.411864 7.810083 7.159884 5.952825 5.508588 8.166736 8.805229 7.757713 5.440555 4.478576 6.243748 6.230404 7.291478 6.145765 6.124410 7.187240 6.094125 5.929029 3.916697 3.393765 3.406187 2.160273 2.151007 4.282046 1.082853 2.466224 0.000000 1.623103 2.700415 3.972454 4.464205 3.934562 2.607491 2.908682 4.845320 5.545083 5.072866 2.797173 6.347649 7.177915 6.737437 6.374427 5.634851 6.052309 6.546646 5.067323 4.909216 3.840778 6.048012 4.187325 6.297861 6.951573 5.498452 7.330409 6.072142 0.000000 4.086643 5.417187 6.189434 5.904125 4.723862 3.717163 6.033591 7.231804 6.789322 4.852385 2.600513 6.129919 6.509019 6.961437 6.180428 5.392464 6.310922 5.802881 4.834738 3.716004 2.404364 4.224408 1.470366 3.769359 5.306220 2.533534 4.662157 2.813109 3.492914 0.000000 4.794619 6.192390 7.020034 6.726332 5.476394 4.415287 6.786205 8.085288 7.626021 5.509808 3.118225 6.907333 7.197515 7.674264 7.155846 5.649533 6.552785 5.981660 4.874021 4.484287 3.182049 5.042710 2.460588 4.599030 6.105805 3.398565 5.448066 3.564527 4.053328 1.492430 0.000000 5.787586 7.177603 7.922349 7.507351 6.197535 5.272393 7.815257 8.997301 8.339290 5.996302 3.915742 7.311465 7.451812 8.148256 7.572029 6.078996 7.053570 6.226642 5.354945 4.820887 3.672627 5.113307 2.733300 4.450354 6.139886 3.247523 5.144281 3.184273 5.119119 2.112188 1.089522 0.000000 5.007039 6.383536 7.375282 7.272197 6.119156 4.915725 6.822093 8.405319 8.239565 6.356137 3.761784 7.786012 8.156181 8.502473 8.002509 6.497443 7.326743 6.918160 5.660733 5.425095 4.068024 6.054140 3.383305 5.602457 7.126810 4.342057 6.438141 4.388757 3.944662 2.106235 1.088887 1.793930 0.000000 4.438712 5.823227 6.571896 6.214993 4.942256 3.929524 6.488158 7.644792 7.094765 4.947298 2.601098 6.412578 6.706575 7.087767 6.804629 4.856122 5.704322 5.219068 3.980304 4.135633 2.902544 4.886385 2.656140 4.716295 5.900761 3.737426 5.643379 4.150776 3.925449 2.102569 1.087395 1.792883 1.779584 0.000000 5.019284 6.242937 7.084143 6.919169 5.859821 4.874753 6.711332 8.060740 7.793160 6.040984 3.956392 7.172336 7.543886 8.058885 7.041293 6.755476 7.680811 7.132355 6.276720 4.808397 3.640000 5.048654 2.481022 4.298633 6.091350 2.965696 4.978573 2.754893 4.201978 1.485332 2.470042 2.748357 2.657544 3.391320 0.000000 5.128770 6.335390 7.341844 7.364256 6.385278 5.248556 6.648641 8.285491 8.310577 6.758307 4.411711 7.962496 8.413712 8.782612 7.844244 7.414247 8.277309 7.880561 6.839610 5.651787 4.389689 6.037458 3.385231 5.364091 7.091720 4.030872 6.065869 3.813503 4.005242 2.092326 2.698676 3.129796 2.426484 3.642912 1.088586 0.000000 6.008165 7.255893 8.032490 7.752802 6.616965 5.722395 7.769557 9.026512 8.573326 6.585773 4.674208 7.666484 7.899333 8.614493 7.561784 7.220467 8.212430 7.449583 6.750489 5.223303 4.158901 5.226216 2.826342 4.240284 6.236546 2.878954 4.741751 2.305724 5.236093 2.119514 2.704082 2.532043 2.975494 3.712348 1.088729 1.783362 0.000000 4.912589 5.987719 6.743530 6.597132 5.660083 4.802485 6.442381 7.659810 7.419232 5.896032 4.124881 6.868599 7.287888 7.768079 6.579764 6.833252 7.728715 7.240287 6.505439 4.683333 3.691032 4.837413 2.650448 4.125515 5.813079 2.965456 4.755986 2.821946 4.276220 2.102954 3.399787 3.716229 3.654956 4.190630 1.087919 1.780811 1.790521 0.000000 2.376459 3.541192 4.741503 5.095874 4.390668 3.020636 3.792246 5.649422 6.167504 5.351150 2.811588 6.765457 7.503039 7.146519 6.966221 5.594607 6.030077 6.455639 4.828210 5.161619 3.982913 6.330500 4.284464 6.535302 7.276609 5.654462 7.584501 6.196188 1.227823 3.442996 3.524886 4.612613 3.296286 3.238827 4.336944 4.065653 5.257409 4.700334 0.000000 2.364207 2.904969 4.289617 5.089383 4.836098 3.618666 2.640249 4.960880 6.147610 6.110396 4.001222 7.287850 8.184025 7.600066 7.228038 6.720627 7.039494 7.675214 6.187748 6.028417 5.011946 7.143510 5.294564 7.375393 8.019017 6.554948 8.380197 7.054738 1.220937 4.498157 5.056914 6.119295 4.763401 5.020134 4.940802 4.548794 6.003861 4.929127 2.015966 0.000000 2.333320 3.458555 4.586512 4.885492 4.193961 2.925749 3.750418 5.492538 5.922292 5.113154 2.781315 6.341433 7.089156 6.909449 6.245579 5.860654 6.455680 6.651376 5.356073 4.598401 3.437580 5.528790 3.422012 5.546595 6.491515 4.624240 6.518840 5.072639 1.256964 2.611333 3.490502 4.471031 3.436415 3.669714 3.055866 2.914110 4.126103 3.040765 2.004784 1.988539 0.000000 3.131221 4.463485 5.351171 5.241902 4.182485 3.008851 5.019139 6.374612 6.204467 4.631923 2.133922 5.953632 6.495446 6.678901 5.983526 5.232898 6.031986 5.827127 4.659936 3.760053 2.414334 4.538162 2.030379 4.356221 5.589573 3.286712 5.327312 3.719242 2.443330 1.055141 2.051263 2.956023 2.358085 2.349607 2.041294 2.295961 2.954617 2.390453 2.529503 3.462867 1.604303 0.000000 0.4850458 0.3437266 0.2329077 1 -815.785336976 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111111111111111111111111111 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 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 3.71D-14 1.00D-09 XBig12= 1.24D+02 3.33D+00. AX will form 62 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 3.71D-14 1.00D-09 XBig12= 1.01D+01 3.44D-01. 126 vectors produced by pass 2 Test12= 3.71D-14 1.00D-09 XBig12= 2.78D-01 5.06D-02. 126 vectors produced by pass 3 Test12= 3.71D-14 1.00D-09 XBig12= 2.54D-03 4.46D-03. 126 vectors produced by pass 4 Test12= 3.71D-14 1.00D-09 XBig12= 2.13D-05 3.52D-04. 126 vectors produced by pass 5 Test12= 3.71D-14 1.00D-09 XBig12= 1.52D-07 2.59D-05. 121 vectors produced by pass 6 Test12= 3.71D-14 1.00D-09 XBig12= 9.50D-10 1.76D-06. 51 vectors produced by pass 7 Test12= 3.71D-14 1.00D-09 XBig12= 5.88D-12 1.42D-07. 3 vectors produced by pass 8 Test12= 3.71D-14 1.00D-09 XBig12= 3.63D-14 1.45D-08. 1 vectors produced by pass 9 Test12= 3.71D-14 1.00D-09 XBig12= 2.01D-16 1.57D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 932 with 129 vectors. Isotropic polarizability for W= 0.000000 258.32 Bohr**3. 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-0.00303 0.01228 0.00511 0.00526 0.27135 0.47368 0.03505 0.00476 0.00458 0.00461 0.01259 1.10431 0.88485 0.22014 0.21904 0.20337 0.73665 0.51726 0.51485 0.48882 0.47726 0.35218 0.33817 0.22500 0.34694 0.05505 0.04700 0.02963 0.01094 0.00843 0.00889 0.01057 0.00564 0.27130 0.47879 0.03996 -0.00370 0.01211 0.00510 0.00484 0.27173 0.48303 0.04775 -0.00544 0.00537 0.01173 0.00484 0.27181 0.47391 0.03739 -0.01055 0.00765 0.00840 0.00646 1.10442 0.88468 0.22525 0.22737 0.18335 0.75765 0.52185 0.51613 0.45493 0.38426 0.19354 0.19573 0.32785 0.14923 -0.18430 -0.35171 0.14390 0.00766 0.01213 0.00894 0.01704 0.02301 1.10448 0.88457 0.23921 0.20924 0.18291 0.76194 0.53203 0.49070 0.46049 0.38647 0.14593 0.09245 0.25289 0.03267 0.13320 0.09946 0.12796 0.01494 0.01868 0.02146 0.03843 0.03114 1.10442 0.88467 0.23389 0.22563 0.17767 0.75591 0.52726 0.51425 0.44423 0.47475 0.18640 0.24177 0.33699 -0.52762 0.07689 -0.03560 0.10437 0.00654 0.01022 0.00658 0.01522 0.01988 1.10437 0.88466 0.22974 0.20100 0.20748 0.74818 0.52007 0.48234 0.50541 0.40695 0.16146 0.05066 0.39736 -0.24639 0.09358 0.05633 -0.15555 0.00970 0.01255 0.01021 0.02592 0.02476 1.10439 0.88474 0.23260 0.22524 0.18107 0.75265 0.52456 0.51467 0.45348 0.44020 0.17871 0.24959 0.35087 0.30583 0.00530 0.04583 0.03659 0.00415 0.01063 0.00720 0.01716 0.01880 0.27212 0.48910 0.04104 -0.02918 0.00802 0.01133 0.00594 1.10437 0.88466 0.23104 0.22861 0.18212 0.75170 0.52014 0.51957 0.45449 0.47072 0.24581 0.17960 0.34145 0.37830 0.14083 -0.05282 0.02605 0.00676 0.00593 0.01193 0.01920 0.01423 0.27181 0.49173 0.01408 -0.05985 0.00584 0.01157 0.00743 0.27095 0.49094 0.03920 -0.01142 0.01452 0.00455 0.00653 1.13184 0.85517 0.15577 0.17064 0.16937 0.59420 0.35844 0.37176 0.37706 0.32428 0.16642 0.23717 0.24950 0.07165 0.00354 -0.00735 0.07608 0.01299 0.01274 0.00880 0.01243 0.01789 1.09542 0.89596 0.26846 0.26343 0.25238 0.85764 0.62061 0.61517 0.59864 0.68164 0.41696 0.39799 0.37778 -0.50922 -0.08246 -0.00575 -0.04733 0.00936 0.00792 0.00643 0.00482 0.00942 1.10440 0.88476 0.22646 0.23316 0.17637 0.74387 0.53439 0.54796 0.44393 0.51663 0.33807 0.33442 0.15688 0.13140 0.00993 0.04037 -0.04837 0.01781 0.01525 0.00524 0.00651 0.01119 0.27118 0.47483 0.00603 0.00055 0.00920 0.00887 0.00337 0.27040 0.47093 0.01012 -0.00561 0.00602 0.01259 0.00321 0.26997 0.46090 -0.01798 0.01316 0.01012 0.00491 0.00716 1.10437 0.88484 0.20279 0.23100 0.20414 0.74018 0.49196 0.54424 0.49406 0.52763 0.24355 0.34825 0.24106 0.12595 -0.00791 -0.00236 -0.03321 0.01326 0.01706 0.00447 0.00964 0.01189 0.27022 0.46620 0.00050 0.01554 0.00467 0.01319 0.00384 0.27185 0.47307 0.02547 0.00808 0.01008 0.00784 0.00391 0.27014 0.46664 -0.01033 -0.00262 0.00503 0.00476 0.01189 0.25879 0.53623 0.29118 0.01058 0.00277 0.00261 0.00681 0.25986 0.54507 0.28701 -0.04611 0.00216 0.00707 0.00336 0.25703 0.57249 0.30225 -0.01818 0.00398 0.00299 0.00485 0.24226 0.35525 0.11300 -0.08224 0.01905 0.02028 0.00643 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 C C C C C C H H H C O C H H H C H H H C C C C C H C H H B N C H H H C H H H H H H H 0.447451 -0.289793 -0.730960 -0.156097 0.297145 -0.271301 0.224783 0.217281 0.163367 -0.007998 -0.083224 -0.458040 0.158995 0.176863 0.193378 -0.804995 0.191604 0.180995 0.204933 0.197094 -0.261244 0.215702 0.269232 -0.544259 0.201636 -0.664697 0.257382 0.184717 -0.370404 0.264716 -0.430611 0.225969 0.232344 0.251751 -0.396871 0.225839 0.199703 0.254481 -0.108983 -0.058430 -0.125410 0.325957 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 10 11 12 16 20 21 22 23 24 26 29 30 31 35 C C C C C C C O C C C C C C C C B N C C 0.447451 -0.065010 -0.513680 0.007270 0.297145 -0.271301 -0.007998 -0.083224 0.071197 -0.227464 0.197094 -0.261244 0.417337 0.269232 -0.286877 -0.479979 -0.663227 0.590674 0.279453 0.283151 0.00000 299.018 -1.327 292.245 5.783 4.325 183.700 270.981 2.401 270.024 6.019 7.261 196.087 -12.0532 -0.0002 0.0006 0.0006 6.0310 12.3401 56.8328 59.0105 85.5348 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 56.3682 58.8479 85.4255 90.0519 145.3703 157.8956 173.8677 197.1846 224.2666 237.3046 249.8437 263.1127 270.7376 293.2415 299.3089 302.9563 318.0676 345.8129 352.8841 359.4755 393.0190 411.8916 446.7057 449.6506 494.0657 520.1027 529.3902 552.3574 577.1993 583.2516 597.6212 614.0525 651.3689 681.5698 723.2586 765.0372 779.8830 788.4989 808.3166 820.1385 849.5122 856.8597 885.9442 889.0147 909.1923 936.9735 942.2033 951.9813 963.5871 997.8574 1003.9104 1005.2021 1032.9481 1045.3360 1080.2455 1096.5237 1104.9688 1122.8511 1150.6435 1168.8709 1178.4544 1182.7748 1190.1537 1193.4468 1199.4976 1206.3324 1211.2866 1229.5172 1244.2826 1276.0480 1285.9439 1296.1484 1300.8343 1324.0114 1337.1615 1353.0519 1398.8791 1423.6558 1447.8205 1451.7297 1461.7994 1479.5850 1483.9154 1485.5646 1487.8536 1498.7507 1501.6930 1506.2379 1510.9686 1511.5636 1518.4569 1526.6224 1532.1154 1560.9686 1635.6673 1659.8796 1674.5836 1697.1815 2156.9949 2353.6663 2405.9605 2946.5349 3040.2808 3051.1547 3083.5854 3089.2796 3119.7099 3125.9708 3133.8565 3136.1330 3172.0409 3184.1484 3186.8238 3189.2762 3195.3532 3199.4970 3204.6394 3210.9184 3217.6863 3227.5330 3.4171 3.3344 3.4062 3.2203 3.1009 3.1363 2.9924 2.5628 2.3175 1.1582 1.2322 1.4790 1.5353 2.1969 3.2063 1.6118 2.2672 1.4316 3.5017 1.7997 4.3868 3.4975 4.1612 3.1158 3.8019 3.5935 4.8344 3.6179 3.9116 3.9606 4.3917 3.8368 3.9222 5.6970 3.5856 2.1916 1.9180 1.3666 2.7795 3.1728 3.0641 2.9323 2.6967 1.9261 4.3363 1.4365 1.4990 1.8294 1.9899 2.1824 1.3313 1.3494 1.3262 1.9147 1.2143 2.1641 2.0075 1.6401 1.7331 2.3649 1.5246 1.4118 1.9561 1.4077 1.6955 1.2033 1.4495 2.0937 2.2635 1.9109 2.5686 2.5277 2.1244 3.1631 4.5554 5.5040 1.2318 1.2520 1.3223 1.3942 1.7702 1.1705 1.0871 1.0553 1.0785 1.1446 1.6416 1.2702 1.0520 1.2788 1.1030 2.4682 1.7232 1.4297 5.8546 7.6876 7.7768 6.6893 1.0723 1.0697 1.0936 1.0842 1.0351 1.0363 1.0315 1.0324 1.1029 1.1019 1.1032 1.1025 1.0865 1.1086 1.1073 1.0928 1.1080 1.1078 1.0874 1.0937 1.0920 1.0970 0.0064 0.0068 0.0146 0.0154 0.0386 0.0461 0.0533 0.0587 0.0687 0.0384 0.0453 0.0603 0.0663 0.1113 0.1692 0.0872 0.1351 0.1009 0.2569 0.1370 0.3992 0.3496 0.4892 0.3712 0.5468 0.5727 0.7983 0.6503 0.7678 0.7938 0.9241 0.8524 0.9805 1.5592 1.1051 0.7557 0.6873 0.5006 1.0700 1.2574 1.3028 1.2685 1.2471 0.8969 2.1119 0.7431 0.7840 0.9768 1.0886 1.2803 0.7905 0.8033 0.8337 1.2327 0.8349 1.5331 1.4441 1.2183 1.3520 1.9037 1.2475 1.1637 1.6325 1.1813 1.4373 1.0317 1.2530 1.8648 2.0648 1.8333 2.5026 2.5020 2.1180 3.2670 4.7989 5.9369 1.4202 1.4951 1.6331 1.7312 2.2286 1.5098 1.4104 1.3722 1.4066 1.5148 2.1811 1.6978 1.4151 1.7215 1.4984 3.3892 2.3833 2.0524 9.2286 12.4794 12.8489 11.3524 2.9393 3.4915 3.7298 5.5461 5.6372 5.6839 5.7789 5.8053 6.3244 6.3438 6.3835 6.3887 6.4408 6.6222 6.6255 6.5488 6.6653 6.6815 6.5796 6.6436 6.6612 6.7326 4.0469 2.4364 20.9529 13.8232 13.7561 1.9919 1.4435 5.4337 6.8779 1.3100 0.7970 1.0055 3.5988 1.2472 0.3486 0.5571 5.5787 21.5156 0.0780 24.1928 6.1376 3.6548 4.8956 7.0035 1.6871 5.6611 4.4769 0.4234 10.2813 2.1763 5.8921 3.4654 6.3219 3.8384 0.5862 12.5075 48.4522 56.4351 17.3316 15.5329 19.4326 12.2712 10.9953 6.7961 13.3657 0.7847 1.1473 3.1889 6.5528 33.2888 0.9316 0.9761 0.2119 19.6488 5.8770 28.0075 14.4578 45.3763 28.1307 12.5580 19.6568 17.0365 51.9144 6.3177 4.3350 4.8576 14.1699 141.3163 1.5795 16.3788 21.7075 46.5121 0.6137 81.2668 24.5832 22.1399 12.2490 7.6750 27.1635 42.8724 151.3523 3.4589 23.0906 13.3087 10.9798 14.0401 7.5464 22.8473 22.8974 25.2525 15.3617 79.7231 9.0635 71.1733 5.2397 0.6217 8.7957 12.4248 755.1176 313.6706 410.6971 1054.5852 37.4730 27.5221 5.6762 5.6756 14.9186 50.0921 12.6546 33.1886 6.3951 0.6736 2.3297 37.6486 1.5166 1.1708 1.2283 25.2365 8.5903 6.8835 -0.02 0.02 0.04 -0.03 0.03 0.06 -0.02 0.03 0.03 -0.00 0.02 -0.01 0.01 0.01 -0.04 -0.00 0.01 -0.01 -0.04 0.04 0.11 -0.02 0.03 0.05 0.00 0.02 -0.03 -0.01 -0.00 -0.06 0.01 0.02 -0.03 0.03 0.02 -0.14 0.01 0.01 -0.16 0.02 0.02 -0.21 0.10 0.06 -0.13 -0.11 -0.04 -0.08 -0.13 -0.04 -0.14 -0.14 -0.05 -0.09 -0.14 -0.07 -0.01 0.01 -0.01 0.03 0.00 -0.00 0.01 0.03 -0.04 0.11 0.01 -0.02 0.04 0.04 -0.06 0.17 0.04 -0.06 0.14 0.03 -0.04 0.12 0.06 -0.09 0.24 0.04 -0.05 0.15 -0.04 0.04 0.10 0.00 -0.00 -0.03 0.17 0.00 -0.09 0.20 0.02 -0.19 0.15 0.01 -0.14 0.25 -0.02 0.00 -0.13 0.02 -0.16 -0.13 0.03 -0.20 -0.10 0.04 -0.26 -0.24 0.00 -0.10 -0.07 0.01 0.11 -0.05 0.05 0.13 -0.01 0.08 0.11 -0.02 -0.02 0.06 -0.02 0.02 -0.02 -0.06 0.03 0.09 -0.08 0.04 0.17 -0.06 0.03 0.13 -0.01 0.01 0.02 0.01 0.01 -0.03 -0.08 0.03 0.11 -0.12 0.04 0.26 -0.08 0.04 0.18 0.01 0.00 -0.04 0.03 0.03 -0.09 0.02 0.03 -0.10 0.02 0.02 -0.15 0.01 0.01 -0.11 0.03 0.09 -0.10 -0.01 -0.07 -0.06 -0.02 -0.08 -0.06 -0.02 -0.08 -0.10 -0.02 -0.10 -0.01 0.01 0.00 -0.03 0.02 0.01 -0.05 0.02 -0.02 0.03 0.03 -0.02 -0.02 0.03 -0.05 0.08 0.03 -0.03 0.06 0.03 -0.04 0.05 0.04 -0.07 0.13 0.04 -0.06 0.08 0.00 0.00 -0.12 0.02 -0.01 -0.04 -0.14 0.11 0.01 -0.18 0.11 0.17 -0.14 0.11 -0.04 -0.23 0.19 -0.08 0.15 -0.10 0.06 0.14 -0.09 0.01 0.13 -0.10 0.22 0.27 -0.18 0.01 0.05 0.05 -0.14 0.00 -0.02 -0.17 -0.03 -0.05 -0.13 0.04 -0.01 -0.17 0.05 -0.02 0.08 0.09 -0.00 0.01 0.10 0.01 -0.07 0.07 0.00 -0.07 0.02 -0.01 0.01 0.02 -0.02 0.07 0.12 0.00 0.01 0.13 0.02 -0.14 0.07 0.01 -0.13 -0.01 -0.02 0.02 -0.00 -0.05 0.10 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