Gaussian 16 GINC-IRENE4947 PENASFRA me_Bbenzoxanthene_hydride AS64L-G16RevC.02 12-Feb-2024 Gaussian 16 7-Dec-2021 AS64L-G16RevC.02 RwB97XD GenECP FOpt # opt freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosymm pop=(regular,orbitals=20,nbo) optcyc=300 scfcyc=300 281.03109999999987 -1 1 AuxInfo=1/0/N:21,25,29,33,38,15,39,37,13,16,3,2,4,9,11,1,14,5,12,6,19,20,10/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.4/rA:44nC3C3C3C3C3C3HHC3OC3C3C3C3C3C3HHB4NCHHHCHHHCHHHCHHHC3C3C3HHHHH/rB:s1;s2;s3;s4;s1s5;s2;s3;s5;s6;s9;s10s11;s11;s12;s13;s14s15;s15;s16;s1;s14;s19;s21;s21;s21;s19;s25;s25;s25;s20;s29;s29;s29;s20;s33;s33;s33;s9;s37;s4s38;s38;s39;s13;s37;s19;/rC:-2.2976,1.6481,1.0137;-1.1061,1.7912,1.7802;-.1695,2.7705,1.5409;-.3816,3.7548,.5413;-1.5697,3.6742,-.2227;-2.4135,2.5746,.0145;-.9305,1.0886,2.5896;.7376,2.8187,2.1355;-1.9259,4.7065,-1.1457;-3.487,2.4093,-.8515;-3.3117,4.6646,-1.6569;-4.0387,3.5075,-1.3795;-4.0122,5.6995,-2.2778;-5.4036,3.4132,-1.6008;-5.3662,5.578,-2.5814;-6.0876,4.4401,-2.2265;-5.8786,6.397,-3.0705;-7.1515,4.3823,-2.4207;-3.4887,.5395,1.2381;-6.0065,2.1757,-1.0785;-3.4703,-.0774,2.7472;-4.3207,-.752,2.9145;-2.5641,-.6734,2.9337;-3.5115,.6904,3.5321;-3.4147,-.6384,.0985;-2.4938,-1.2302,.2002;-4.2524,-1.3445,.1918;-3.4249,-.2531,-.9302;-7.3265,2.3788,-.4262;-8.0725,2.6278,-1.1791;-7.599,1.4517,.075;-7.2338,3.1821,.3014;-6.0442,1.0889,-2.1025;-6.3882,.1746,-1.6213;-6.7209,1.3868,-2.9023;-5.0352,.9466,-2.4823;-1.0338,5.7265,-1.3754;.1973,5.7669,-.6827;.5071,4.8255,.2658;.8891,6.5764,-.8863;1.4367,4.8944,.8215;-3.5027,6.6267,-2.5128;-1.2742,6.5244,-2.0694;-4.5886,1.167,1.0814; /ccc/products/gaussian-16-C.02/system/default/g16/g16 Output=me_Bbenzoxanthene_hydride.log nprocshared=128 mem=30GB chk=me_Bbenzoxanthene_hydride.chk # opt freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosymm pop=(regula 1/6=300,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=7,11=2,16=1,17=8,25=1,30=1,70=2201,71=1,72=13,74=-58/1,2,3 4//1 5/5=2,7=300,38=5,53=13/2 6/28=1,40=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 me_Bbenzoxanthene_hydride Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 1 2 2 3 3 4 4 5 5 6 9 9 10 11 11 12 13 13 14 14 15 15 16 19 19 19 20 20 21 21 21 25 25 25 29 29 29 33 33 33 37 37 38 38 39 2 6 19 3 7 4 8 5 39 6 9 10 11 37 12 12 13 14 15 42 16 20 16 17 18 21 25 44 29 33 22 23 24 26 27 28 30 31 32 34 35 36 38 43 39 40 41 1.424 1.3676 1.6425 1.3761 1.0861 1.4189 1.0857 1.4149 1.4184 1.4062 1.4298 1.3891 1.4777 1.3744 1.3376 1.3945 1.3955 1.3859 1.3929 1.0838 1.3835 1.4723 1.3933 1.0828 1.083 1.6304 1.6406 1.2759 1.4864 1.4936 1.0983 1.1006 1.0988 1.0994 1.0996 1.0986 1.0888 1.0885 1.0878 1.089 1.0891 1.0875 1.4132 1.0844 1.3718 1.0841 1.0852 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 5 5 11 6 9 9 12 10 10 11 11 11 15 12 12 16 13 13 16 14 14 15 1 1 1 21 21 25 14 14 29 19 19 19 22 22 23 19 19 19 26 26 27 20 20 20 30 30 31 20 20 20 34 34 35 9 9 38 37 37 39 4 4 38 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 9 9 9 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 19 19 19 19 19 19 20 20 20 21 21 21 21 21 21 25 25 25 25 25 25 29 29 29 29 29 29 33 33 33 33 33 33 37 37 37 38 38 38 39 39 39 6 19 19 3 7 7 4 8 8 5 39 39 6 9 9 5 10 10 11 37 37 12 12 13 13 11 14 14 15 42 42 16 20 20 16 17 17 15 18 18 21 25 44 25 44 44 29 33 33 22 23 24 23 24 24 26 27 28 27 28 28 30 31 32 31 32 32 34 35 36 35 36 36 38 43 43 39 40 40 38 41 41 113.3342 126.9445 119.7118 123.192 118.1273 118.6803 120.9629 120.3383 118.6789 117.8031 124.5297 117.6619 117.217 121.1069 121.5985 127.0275 116.1255 116.846 115.8822 118.8182 124.8799 117.8523 116.3342 127.1401 116.2425 123.0066 114.4189 122.5582 121.352 119.665 118.9712 120.5717 113.8174 125.5844 121.2674 119.5028 119.1922 117.7395 121.8165 120.4319 111.9398 110.911 106.0461 111.761 108.0317 107.8573 113.858 112.2545 112.2007 111.3871 111.7804 113.351 106.2049 106.9385 106.7561 111.1043 111.5781 113.4651 106.535 106.4503 107.3156 109.6517 107.9371 108.5906 109.9754 110.6128 110.018 108.4182 108.6711 108.1332 110.9683 109.7238 110.8421 120.3097 120.6043 119.0665 121.0683 119.0277 119.8732 120.7161 119.0238 120.2591 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 19 19 2 2 19 19 2 2 2 6 6 6 1 1 7 7 2 2 8 8 3 3 39 39 3 3 5 5 4 4 9 9 4 4 6 6 1 5 5 5 37 37 5 5 11 11 6 6 9 9 13 13 9 9 12 12 10 10 11 11 11 11 42 42 12 12 20 20 12 12 16 16 13 13 17 17 1 1 1 25 25 25 44 44 44 1 1 1 21 21 21 44 44 44 14 14 14 33 33 33 14 14 14 29 29 29 9 9 43 43 37 37 40 40 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 4 4 4 4 5 5 5 5 5 5 5 5 6 6 9 9 9 9 9 9 9 9 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 37 37 37 37 38 38 38 38 2 2 2 2 6 6 6 6 19 19 19 19 19 19 3 3 3 3 4 4 4 4 5 5 5 5 39 39 39 39 6 6 6 6 9 9 9 9 10 10 11 11 11 11 37 37 37 37 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 20 20 20 20 16 16 16 16 21 21 21 21 21 21 21 21 21 25 25 25 25 25 25 25 25 25 29 29 29 29 29 29 33 33 33 33 33 33 38 38 38 38 39 39 39 39 3 7 3 7 5 10 5 10 21 25 44 21 25 44 4 8 4 8 5 39 5 39 6 9 6 9 38 41 38 41 1 10 1 10 11 37 11 37 12 12 12 13 12 13 38 43 38 43 11 14 10 14 10 14 15 42 15 42 16 20 16 20 16 17 16 17 15 18 15 18 29 33 29 33 14 18 14 18 22 23 24 22 23 24 22 23 24 26 27 28 26 27 28 26 27 28 30 31 32 30 31 32 34 35 36 34 35 36 39 40 39 40 4 41 4 41 0.3201 -179.4339 -178.5422 1.7038 -6.4556 173.9127 172.4975 -7.1342 20.5288 -105.0463 138.1157 -158.2685 76.1565 -40.6815 3.4936 -178.1529 -176.7537 1.5999 -1.6264 177.5123 179.9932 -0.8681 -3.7128 173.1324 177.0884 -6.0664 -177.2546 2.3773 1.8852 -178.4829 8.3193 -172.0513 -168.5093 11.1201 -166.9543 5.9756 9.7516 -177.3185 148.0909 -31.5796 -11.0818 162.5349 176.4719 -9.9113 -1.606 -179.9872 170.6361 -7.7451 31.515 -147.0486 -9.2386 169.2096 176.4321 -5.1197 -172.7634 5.9691 0.8584 179.5909 -175.5675 6.2046 5.8617 -172.3662 2.7223 -179.5248 -176.0188 1.7341 -2.0468 179.2151 175.9597 -2.7784 139.049 -92.0937 -39.0749 89.7824 -2.1136 176.6427 -179.8734 -1.117 175.1265 -66.2378 54.4703 -59.7667 58.869 179.5771 58.7345 177.3702 -61.9217 65.6011 -175.6683 -54.2961 -60.074 58.6566 -179.9712 -178.679 -59.9484 61.4238 70.1152 -170.0915 -50.8499 -58.7694 61.0239 -179.7345 173.3325 -65.9601 54.4278 -56.9491 63.7584 -175.8538 -2.5387 179.4813 175.8672 -2.1128 2.3832 -177.2442 -179.6537 0.719 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 24 out of a maximum of 264 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00243 0.00274 0.00347 0.00531 0.00571 0.00845 0.01176 0.01448 0.01536 0.01679 0.01796 0.01841 0.01854 0.01939 0.01999 0.02008 0.02029 0.02086 0.02092 0.02151 0.02175 0.02179 0.02191 0.02201 0.02203 0.02286 0.02287 0.02355 0.02662 0.03977 0.04517 0.04813 0.04912 0.05043 0.05373 0.05384 0.05776 0.06870 0.07041 0.07362 0.07469 0.09179 0.14099 0.14895 0.15685 0.15827 0.15959 0.15978 0.15997 0.16000 0.16000 0.16001 0.16002 0.16012 0.16025 0.16035 0.16048 0.16107 0.16135 0.16260 0.16321 0.16608 0.17332 0.18663 0.19876 0.21108 0.21500 0.21725 0.22028 0.22125 0.22195 0.22396 0.22777 0.23271 0.24054 0.24407 0.24797 0.24872 0.25243 0.25401 0.26449 0.30729 0.32277 0.33553 0.33696 0.33727 0.33753 0.33855 0.33868 0.34064 0.34688 0.34802 0.34934 0.34957 0.35001 0.35062 0.35157 0.35284 0.35319 0.35368 0.35480 0.35501 0.35589 0.35659 0.35896 0.37006 0.38391 0.39010 0.40102 0.41078 0.41933 0.42016 0.42632 0.43227 0.44661 0.45403 0.45773 0.46275 0.47941 0.48372 0.48629 0.49474 0.50128 0.51751 0.55369 0.92226 -1.80654228e-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 R47 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 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 2.68069 2.61359 3.10131 2.59716 2.05254 2.66491 2.05310 2.68641 2.68243 2.67520 2.69405 2.61303 2.78527 2.60292 2.55026 2.63809 2.64880 2.68374 2.60464 2.04577 2.63483 2.65296 2.63400 2.04923 2.04484 3.10679 3.11960 2.33290 2.73351 2.75829 2.07737 2.08308 2.07907 2.08222 2.07979 2.07698 2.08750 2.06371 2.06361 2.06349 2.08435 2.04942 2.66761 2.04681 2.58531 2.05049 2.05183 1.99505 2.11760 2.16808 2.16904 2.04887 2.06528 2.09661 2.10832 2.07824 2.06253 2.14997 2.07069 2.06969 2.09480 2.11861 2.17294 2.03962 2.07062 2.04238 2.08111 2.15964 2.13084 2.06314 2.14478 2.07510 2.13724 2.02391 2.12163 2.10282 2.09381 2.08654 2.04746 2.10401 2.13037 2.09834 2.09824 2.08658 2.12096 2.08737 2.07485 1.95421 1.88089 1.90100 1.91223 1.89780 1.91761 2.03456 2.04787 1.95395 1.92765 1.97848 1.97525 1.84931 1.86247 1.86250 1.93675 1.94842 1.98795 1.86306 1.85522 1.86532 1.97956 1.89122 1.92964 1.87939 1.89459 1.88673 1.89794 1.94288 1.93439 1.89420 1.87260 1.91988 2.10929 2.10555 2.06834 2.10569 2.08006 2.09743 2.10462 2.07272 2.10583 -0.01216 3.13044 3.05724 -0.08336 0.03397 -3.10639 -3.03304 0.10979 0.46917 -1.63493 2.56865 -2.75201 1.42707 -0.65253 -0.01041 3.13871 3.13017 -0.00389 0.01253 -3.12628 -3.13646 0.00791 0.00745 -3.11968 -3.13679 0.01927 3.13117 -0.00713 -0.00764 3.13725 -0.03263 3.10771 3.09429 -0.04856 3.11148 -0.01923 -0.01523 3.13724 -3.04925 0.09350 0.03803 -3.12314 -3.11499 0.00703 0.00741 -3.13832 -3.12252 0.01493 -0.07194 3.09978 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0.00007 0.00009 0.00006 0.00007 -0.00002 0.00002 -0.00003 0.00000 -0.00003 -0.00001 -0.00001 0.00001 -0.00011 0.00007 -0.00015 0.00003 -0.00000 0.00003 0.00004 0.00006 0.00010 -0.00007 -0.00008 -0.00004 -0.00011 -0.00007 -0.00005 -0.00005 -0.00002 -0.00002 0.00003 -0.00003 0.00005 0.00011 0.00001 0.00007 -0.00009 -0.00007 -0.00005 -0.00003 0.00001 0.00003 -0.00004 -0.00002 0.00000 -0.00001 -0.00001 -0.00003 -0.00001 0.00002 -0.00003 -0.00000 0.00010 0.00019 0.00012 0.00021 0.00003 -0.00001 0.00004 0.00001 0.00007 0.00012 0.00005 0.00005 0.00009 0.00003 0.00004 0.00008 0.00002 -0.00007 -0.00011 -0.00007 -0.00006 -0.00010 -0.00007 -0.00006 -0.00009 -0.00006 0.00003 0.00005 0.00004 -0.00003 -0.00000 -0.00002 0.00002 -0.00002 -0.00004 0.00009 0.00005 0.00003 0.00004 0.00000 0.00004 0.00000 -0.00002 -0.00003 0.00003 0.00001 -0.00000 -0.00000 -0.00002 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00002 -0.00001 -0.00000 -0.00000 -0.00000 0.00003 -0.00001 0.00001 -0.00000 0.00002 0.00001 -0.00000 0.00000 0.00001 0.00004 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00002 -0.00004 0.00002 -0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00003 0.00005 0.00003 -0.00004 -0.00001 -0.00001 0.00001 -0.00001 0.00002 -0.00002 0.00000 0.00002 -0.00001 -0.00001 -0.00002 0.00003 0.00003 -0.00001 -0.00002 -0.00002 -0.00002 0.00001 -0.00002 0.00001 0.00000 0.00001 -0.00003 -0.00002 0.00000 0.00002 0.00003 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00002 -0.00006 -0.00005 -0.00008 0.00000 0.00001 0.00003 0.00004 0.00010 0.00009 0.00009 0.00007 0.00006 0.00006 0.00002 -0.00000 0.00006 0.00004 -0.00000 -0.00003 0.00002 -0.00001 -0.00001 -0.00003 0.00001 -0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00003 0.00002 -0.00001 0.00002 -0.00002 0.00001 0.00008 0.00008 -0.00008 -0.00005 -0.00011 -0.00008 -0.00003 -0.00003 0.00000 -0.00000 -0.00019 -0.00021 0.00018 0.00020 0.00016 0.00018 -0.00011 -0.00012 -0.00008 -0.00010 -0.00015 -0.00003 -0.00017 -0.00005 -0.00002 -0.00004 -0.00001 -0.00003 0.00006 0.00010 -0.00005 -0.00002 0.00007 0.00005 0.00019 0.00017 0.00003 -0.00000 0.00005 0.00002 0.00015 0.00017 0.00014 0.00013 0.00015 0.00012 0.00011 0.00013 0.00010 -0.00026 -0.00027 -0.00024 -0.00025 -0.00026 -0.00023 -0.00022 -0.00023 -0.00020 -0.00001 0.00000 0.00001 -0.00000 0.00001 0.00002 -0.00009 -0.00011 -0.00011 -0.00011 -0.00012 -0.00013 0.00002 0.00002 0.00002 0.00003 0.00001 0.00002 -0.00000 0.00001 2.68069 2.61358 3.10129 2.59716 2.05254 2.66491 2.05310 2.68641 2.68243 2.67520 2.69405 2.61304 2.78525 2.60292 2.55026 2.63809 2.64879 2.68377 2.60464 2.04578 2.63482 2.65298 2.63400 2.04923 2.04484 3.10680 3.11964 2.33291 2.73351 2.75830 2.07738 2.08309 2.07907 2.08223 2.07980 2.07697 2.08750 2.06371 2.06360 2.06349 2.08433 2.04941 2.66761 2.04682 2.58531 2.05049 2.05183 1.99507 2.11755 2.16811 2.16902 2.04887 2.06529 2.09660 2.10832 2.07823 2.06253 2.14997 2.07068 2.06969 2.09480 2.11860 2.17293 2.03964 2.07062 2.04238 2.08112 2.15963 2.13084 2.06315 2.14477 2.07510 2.13724 2.02392 2.12163 2.10282 2.09381 2.08655 2.04747 2.10400 2.13037 2.09835 2.09823 2.08658 2.12095 2.08737 2.07485 1.95421 1.88086 1.90105 1.91225 1.89777 1.91760 2.03455 2.04788 1.95395 1.92767 1.97846 1.97526 1.84932 1.86246 1.86249 1.93673 1.94845 1.98798 1.86305 1.85520 1.86530 1.97954 1.89123 1.92963 1.87941 1.89459 1.88674 1.89791 1.94285 1.93439 1.89422 1.87263 1.91989 2.10928 2.10555 2.06835 2.10569 2.08005 2.09743 2.10463 2.07272 2.10583 -0.01218 3.13038 3.05719 -0.08344 0.03397 -3.10638 -3.03300 0.10983 0.46928 -1.63484 2.56874 -2.75194 1.42713 -0.65247 -0.01039 3.13871 3.13023 -0.00386 0.01253 -3.12631 -3.13644 0.00790 0.00744 -3.11970 -3.13678 0.01927 3.13118 -0.00713 -0.00765 3.13722 -0.03261 3.10772 3.09432 -0.04854 3.11147 -0.01921 -0.01525 3.13725 -3.04917 0.09358 0.03795 -3.12319 -3.11509 0.00695 0.00738 -3.13835 -3.12252 0.01493 -0.07213 3.09957 0.00374 3.11356 -3.11910 -0.00927 -3.11556 0.02110 0.00635 -3.14018 3.12269 0.03566 0.01091 -3.07613 -0.00539 -3.13902 3.14112 0.00749 -0.00984 3.12719 3.07631 -0.06985 2.87683 -1.01862 -0.20755 2.18018 0.00734 -3.12972 3.14102 0.00397 3.04981 -1.16121 0.96300 -1.14761 0.92456 3.04877 0.94843 3.02060 -1.13838 1.12426 -3.08298 -0.96839 -1.00601 1.06993 -3.09867 -3.08989 -1.01395 1.10063 1.26607 -2.93136 -0.86660 -1.16059 0.92516 2.98992 2.96352 -1.23372 0.90910 -0.89893 1.18702 -2.95334 0.00434 3.14146 -3.13320 0.00392 -0.00415 3.13410 -3.14122 -0.00297 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000002 0.000669 0.000181 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.048087e-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 R45 R46 R47 1 1 1 2 2 3 3 4 4 5 5 6 9 9 10 11 11 12 13 13 14 14 15 15 16 19 19 19 20 20 21 21 21 25 25 25 29 29 29 33 33 33 37 37 38 38 39 2 6 19 3 7 4 8 5 39 6 9 10 11 37 12 12 13 14 15 42 16 20 16 17 18 21 25 44 29 33 22 23 24 26 27 28 30 31 32 34 35 36 38 43 39 40 41 1.4186 1.383 1.6411 1.3744 1.0862 1.4102 1.0865 1.4216 1.4195 1.4157 1.4256 1.3828 1.4739 1.3774 1.3495 1.396 1.4017 1.4202 1.3783 1.0826 1.3943 1.4039 1.3939 1.0844 1.0821 1.644 1.6508 1.2345 1.4465 1.4596 1.0993 1.1023 1.1002 1.1019 1.1006 1.0991 1.1047 1.0921 1.092 1.092 1.103 1.0845 1.4116 1.0831 1.3681 1.0851 1.0858 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 5 5 11 6 9 9 12 10 10 11 11 11 15 12 12 16 13 13 16 14 14 15 1 1 1 21 21 25 14 14 29 19 19 19 22 22 23 19 19 19 26 26 27 20 20 20 30 30 31 20 20 20 34 34 35 9 9 38 37 37 39 4 4 38 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 9 9 9 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 19 19 19 19 19 19 20 20 20 21 21 21 21 21 21 25 25 25 25 25 25 29 29 29 29 29 29 33 33 33 33 33 33 37 37 37 38 38 38 39 39 39 6 19 19 3 7 7 4 8 8 5 39 39 6 9 9 5 10 10 11 37 37 12 12 13 13 11 14 14 15 42 42 16 20 20 16 17 17 15 18 18 21 25 44 25 44 44 29 33 33 22 23 24 23 24 24 26 27 28 27 28 28 30 31 32 31 32 32 34 35 36 35 36 36 38 43 43 39 40 40 38 41 41 114.308 121.3293 124.2221 124.2766 117.3919 118.3316 120.1267 120.7977 119.0743 118.1741 123.1841 118.6417 118.5843 120.0232 121.3871 124.5004 116.8618 118.6378 117.0198 119.2388 123.7382 122.0884 118.2095 122.8871 118.8942 122.4548 115.9614 121.5607 120.4825 119.9668 119.5502 117.3111 120.5511 122.0611 120.2261 120.2202 119.5522 121.5218 119.5973 118.8804 111.9681 107.7668 108.9193 109.5625 108.736 109.8709 116.5714 117.3343 111.9533 110.4461 113.3584 113.1736 105.9576 106.7116 106.7134 110.9674 111.6361 113.9011 106.7455 106.2963 106.8748 113.4205 108.3589 110.5603 107.6813 108.552 108.1014 108.7442 111.3187 110.8323 108.5296 107.2922 110.0012 120.8532 120.6391 118.5073 120.6473 119.1784 120.1738 120.5861 118.7584 120.6553 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 19 19 2 2 19 19 2 2 2 6 6 6 1 1 7 7 2 2 8 8 3 3 39 39 3 3 5 5 4 4 9 9 4 4 6 6 1 5 5 5 37 37 5 5 11 11 6 6 9 9 13 13 9 9 12 12 10 10 11 11 11 11 42 42 12 12 20 20 12 12 16 16 13 13 17 17 1 1 1 25 25 25 44 44 44 1 1 1 21 21 21 44 44 44 14 14 14 33 33 33 14 14 14 29 29 29 9 9 43 43 37 37 40 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 4 4 4 4 5 5 5 5 5 5 5 5 6 6 9 9 9 9 9 9 9 9 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 37 37 37 37 38 38 38 2 2 2 2 6 6 6 6 19 19 19 19 19 19 3 3 3 3 4 4 4 4 5 5 5 5 39 39 39 39 6 6 6 6 9 9 9 9 10 10 11 11 11 11 37 37 37 37 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 20 20 20 20 16 16 16 16 21 21 21 21 21 21 21 21 21 25 25 25 25 25 25 25 25 25 29 29 29 29 29 29 33 33 33 33 33 33 38 38 38 38 39 39 39 3 7 3 7 5 10 5 10 21 25 44 21 25 44 4 8 4 8 5 39 5 39 6 9 6 9 38 41 38 41 1 10 1 10 11 37 11 37 12 12 12 13 12 13 38 43 38 43 11 14 10 14 10 14 15 42 15 42 16 20 16 20 16 17 16 17 15 18 15 18 29 33 29 33 14 18 14 18 22 23 24 22 23 24 22 23 24 26 27 28 26 27 28 26 27 28 30 31 32 30 31 32 34 35 36 34 35 36 39 40 39 40 4 41 4 -0.6965 179.3609 175.1667 -4.7759 1.9461 -177.983 -173.7801 6.2908 26.8817 -93.6746 147.1729 -157.6786 81.7651 -37.3874 -0.5964 179.8348 179.3458 -0.223 0.7181 -179.1229 -179.7057 0.4533 0.4268 -178.7442 -179.7248 1.1042 179.4028 -0.4087 -0.4375 179.751 -1.8693 178.0587 177.29 -2.7821 178.2744 -1.1019 -0.8729 179.7508 -174.7093 5.3572 2.1789 -178.943 -178.4755 0.4026 0.4246 -179.8125 -178.9073 0.8556 -4.1219 177.6041 0.2036 178.3823 -178.7204 -0.5417 -178.502 1.2159 0.3688 -179.9133 178.9254 2.0449 0.6346 -176.2459 -0.3077 -179.8503 179.9733 0.4306 -0.5672 179.1692 176.2628 -4.0008 164.8265 -58.3656 -11.9027 124.9051 0.4186 -179.3196 179.9643 0.226 174.7326 -66.542 55.1679 -65.7604 52.965 174.6748 54.3346 173.06 -65.2301 64.4305 -176.6263 -55.4711 -57.6257 61.3175 -177.5274 -177.0252 -58.082 63.0732 72.541 -167.9546 -49.6533 -66.4969 53.0075 171.3088 169.8024 -70.6811 52.0941 -51.4985 68.018 -169.2068 0.2478 179.9907 -179.52 0.2229 -0.238 179.5698 -179.9784 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 No pseudopotential on this center. 10 8 No pseudopotential on this center. 11 6 No pseudopotential on this center. 12 6 No pseudopotential on this center. 13 6 No pseudopotential on this center. 14 6 No pseudopotential on this center. 15 6 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 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 1 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 1 No pseudopotential on this center. 37 6 No pseudopotential on this center. 38 6 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. 44 1 No pseudopotential on this center. 44 44 44 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 0 281.03109999999987 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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 H 1S 2S 3S 4S 5PX 5PY 5PZ 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 H 1S 2S 3S 4S 5PX 5PY 5PZ 37 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 38 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 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 44 H 1S 2S 3S 4S 5PX 5PY 5PZ 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 1 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|2 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|3 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|4 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|5 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|6 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|7 H 1S|2S|3S|4S|5PX|5PY|5PZ|8 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 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|11 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|12 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|13 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|14 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 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|16 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 H 1S|2S|3S|4S|5PX|5PY|5PZ|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 H 1S|2S|3S|4S|5PX|5PY|5PZ|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 H 1S|2S|3S|4S|5PX|5PY|5PZ|37 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|38 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|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|44 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10457 0.88460 0.22476 0.22115 0.17693 0.76232 0.52511 0.51354 0.43291 0.49918 0.20227 0.23771 0.26930 0.14949 -0.24893 -0.05536 -0.17119 0.00829 0.00895 0.01165 0.01791 0.01076 1.10447 0.88464 0.23044 0.21514 0.18813 0.75762 0.51947 0.49568 0.45678 0.46206 0.19400 0.26409 0.33054 -0.28261 -0.12315 0.16723 -0.01823 0.00593 0.01202 0.00987 0.01620 0.01749 1.10436 0.88470 0.22414 0.22186 0.19684 0.74900 0.50751 0.50882 0.47570 0.45008 0.25495 0.20910 0.31685 0.01896 0.05447 -0.02807 0.01061 0.00759 0.00966 0.01070 0.01838 0.01156 1.10439 0.88483 0.22360 0.21884 0.19498 0.75855 0.52061 0.51239 0.47950 0.35696 0.21272 0.19524 0.29043 0.01740 -0.10384 0.00212 -0.06078 0.01215 0.01359 0.01117 0.01956 0.01826 1.10435 0.88481 0.22842 0.21584 0.19707 0.75487 0.52719 0.50791 0.48474 0.39278 0.25068 0.23423 0.29903 -0.12838 -0.03183 -0.10665 -0.08061 0.01041 0.01404 0.01069 0.01663 0.01822 1.10459 0.88455 0.17873 0.23681 0.20255 0.75905 0.44713 0.53431 0.48864 0.44312 0.01038 0.23367 0.28157 0.43347 0.07873 0.21877 0.00113 0.01596 0.02599 0.01165 0.03207 0.02889 0.27433 0.48896 0.07203 -0.02166 0.00481 0.01105 0.00879 0.27278 0.50015 0.06297 -0.03828 0.01271 0.00487 0.00730 1.10441 0.88481 0.22102 0.21947 0.19361 0.75825 0.51841 0.51047 0.47696 0.36896 0.18578 0.23171 0.29599 -0.37695 -0.21570 -0.27077 -0.06874 0.01080 0.01418 0.01200 0.02084 0.01671 1.08448 0.90855 0.30800 0.33908 0.32752 0.98728 0.66908 0.71651 0.69765 0.87536 0.44227 0.51570 0.50157 -0.10005 -0.13539 -0.12371 -0.09622 0.00287 0.00238 0.00365 0.00452 0.00248 1.10434 0.88485 0.22036 0.21764 0.20272 0.75193 0.51983 0.50939 0.49298 0.37123 0.20943 0.23281 0.29211 -0.40820 -0.11136 -0.22229 -0.17138 0.01158 0.01501 0.00964 0.01729 0.01738 1.10454 0.88462 0.23551 0.20247 0.18445 0.75853 0.53758 0.48482 0.46090 0.44214 0.19142 0.11235 0.18794 0.51071 0.12723 -0.10357 -0.06563 0.02377 0.01961 0.02199 0.02759 0.02485 1.10435 0.88471 0.23116 0.21201 0.20003 0.74956 0.51825 0.49428 0.47972 0.43931 0.20810 0.27282 0.30134 0.43293 0.09638 0.14398 0.06018 0.01049 0.01184 0.00735 0.01142 0.01747 1.10446 0.88480 0.22004 0.21014 0.19882 0.75681 0.51208 0.49932 0.48363 0.37319 0.15110 0.17308 0.24254 0.50447 -0.11889 -0.02541 0.10620 0.01732 0.01872 0.01727 0.02104 0.02058 1.10437 0.88471 0.23233 0.21290 0.19639 0.75098 0.52172 0.49597 0.47271 0.43216 0.18892 0.26670 0.32848 0.15860 0.10625 0.04503 0.01402 0.00616 0.01309 0.00937 0.01586 0.01598 1.10435 0.88470 0.22664 0.22057 0.19656 0.74858 0.51504 0.50756 0.47164 0.45499 0.28801 0.23650 0.30283 -0.33921 0.11111 0.05264 -0.12376 0.00974 0.00879 0.01029 0.01642 0.01094 0.27299 0.49909 0.03757 -0.06355 0.00562 0.00961 0.00957 0.27381 0.48864 0.05554 -0.01662 0.01378 0.00527 0.00688 1.13188 0.85529 0.16601 0.15836 0.16473 0.58444 0.37623 0.36793 0.37394 0.18245 0.19335 0.10909 0.09927 0.21861 0.01486 -0.02519 0.06014 0.02758 0.01211 0.02847 0.01691 0.02567 1.09532 0.89604 0.23011 0.23325 0.33025 0.83839 0.54820 0.55660 0.71618 0.69918 0.29752 0.31013 0.61949 -0.38241 -0.02770 -0.11865 -0.04306 0.00312 0.00630 0.00597 0.01004 0.00952 1.10437 0.88491 0.20314 0.20938 0.22294 0.73344 0.47969 0.49346 0.52394 0.51745 0.34245 0.37185 0.39580 0.03483 0.00593 0.01815 -0.03292 0.00932 0.00216 0.00853 0.00335 0.01206 0.27102 0.49035 0.10274 -0.01325 0.00838 0.00881 0.00630 0.27115 0.49378 0.11861 -0.01304 0.01051 0.00681 0.00622 0.27107 0.48816 0.10947 -0.01530 0.00509 0.00814 0.01006 1.10439 0.88488 0.20299 0.21269 0.21827 0.73553 0.47982 0.50025 0.51294 0.51227 0.34548 0.38269 0.37625 0.05580 0.04471 0.00609 -0.00615 0.01235 0.00207 0.00487 0.00437 0.01201 0.27069 0.49000 0.10847 -0.02116 0.01086 0.00647 0.00590 0.27086 0.49150 0.10920 -0.00217 0.00779 0.00947 0.00600 0.27202 0.48894 0.11635 -0.00768 0.00549 0.00726 0.01116 1.10436 0.88492 0.19012 0.22716 0.21928 0.73844 0.46926 0.53158 0.52057 0.48089 0.17330 0.36225 0.33911 0.03244 -0.03394 0.02298 -0.00378 0.01472 0.01880 0.00612 0.01578 0.01209 0.27191 0.48475 0.07887 0.00340 0.00358 0.00476 0.01244 0.27351 0.48035 0.05421 -0.01175 0.00533 0.00862 0.00746 0.27351 0.47859 0.06511 0.00665 0.00396 0.01215 0.00541 1.10436 0.88485 0.23439 0.18265 0.21984 0.73936 0.54580 0.45612 0.52157 0.49361 0.36811 0.16783 0.32167 0.18598 -0.03494 -0.03143 0.06081 0.01394 0.00606 0.01743 0.01479 0.01205 0.27365 0.48676 0.05986 -0.00111 0.00761 0.00661 0.00735 0.27224 0.49030 0.08001 -0.00873 0.00479 0.00371 0.01208 0.27079 0.43893 0.07958 -0.01548 0.01483 0.00370 0.00711 1.10434 0.88474 0.22817 0.21701 0.19821 0.74777 0.51838 0.49892 0.47625 0.44656 0.19240 0.27667 0.33653 0.27346 0.04328 0.00622 0.06670 0.00582 0.01143 0.00953 0.01567 0.01464 1.10439 0.88471 0.22431 0.21749 0.19773 0.75283 0.51387 0.49869 0.47276 0.42923 0.21956 0.26504 0.29419 0.09592 0.11129 0.06604 0.04343 0.01120 0.01157 0.00731 0.01214 0.01776 1.10439 0.88469 0.22108 0.22036 0.19839 0.75302 0.50756 0.50615 0.47301 0.45801 0.26574 0.20943 0.30059 0.05958 0.05902 -0.00855 0.05324 0.00917 0.01016 0.00956 0.01685 0.01282 0.27310 0.49972 0.03938 -0.06413 0.00861 0.01005 0.00593 0.27256 0.49806 0.05570 -0.00270 0.01302 0.00473 0.00693 0.27345 0.50093 0.06398 0.03114 0.00834 0.01085 0.00652 0.27363 0.50301 0.07092 0.04692 0.00535 0.01071 0.00965 0.26265 0.52888 0.35462 0.05906 0.00651 0.00257 0.00206 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 44 C C C C C C H H C O C C C C C C H H B N C H H H C H H H C H H H C H H H C C C H H H H H 0.214059 0.092200 -0.217758 0.117345 0.195575 -0.651764 0.161684 0.177505 0.887753 0.066420 0.832715 -0.373814 -0.887681 -0.371326 -0.472698 0.085062 0.229104 0.172693 -0.142116 0.166204 -0.544235 0.125642 0.105964 0.123309 -0.604567 0.128756 0.107354 0.106455 -0.326430 0.140296 0.182261 0.154618 -0.484866 0.159267 0.145609 0.200548 -0.572674 -0.451462 -0.324285 0.227344 0.151699 0.104786 0.079798 -0.216348 -1.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 77 78 79 80 81 82 83 84 85 86 O O O O O V V V V V -0.276231 -0.257469 -0.248856 -0.237303 -0.200226 0.054980 0.067071 0.072646 0.078987 0.086063 1.375225 1.103330 1.060261 1.502980 1.465005 1.296373 0.122586 0.116097 0.127054 0.117129 9.255999285152D+02 14.0317 -6.0174 -4.8605 16.0225 -182.0821 -169.6030 -159.5477 16.1463 19.6282 -2.5947 -11.6711 0.8079 10.8632 16.1463 19.6282 -2.5947 1466.3898 -1376.4833 112.4062 543.9161 -466.1919 -34.8048 511.5573 -434.4781 12.8755 16.0679 -13436.6032 -11843.8914 -2364.8483 3927.0911 -765.0438 4248.1388 1000.7632 -1140.6467 1318.7162 -4422.4647 -2796.8268 -2271.3410 314.9931 -305.6833 1277.2852 0 -929.6301526 6.442E-9 5.827E-6 -8.677196,0.6006484,8.0765476,12.0044035,14.5930639,-1.9291251 C01 [X(C20H21B1N1O1)] -0.7167001 3.4392851 -2.6245036 0.000000756 -0.000002430 -0.000003933 -0.000000504 -0.000008800 -0.000000359 -0.000001791 -0.000007049 0.000000451 -0.000002958 -0.000003633 0.000005921 -0.000000100 -0.000000017 0.000001796 -0.000000489 -0.000002492 0.000001108 -0.000004613 -0.000007187 0.000000055 -0.000001642 -0.000005469 0.000002671 -0.000000410 0.000001785 0.000003710 -0.000005345 0.000005296 0.000001213 0.000006316 0.000004457 0.000005288 0.000008774 0.000002072 0.000012714 -0.000000481 0.000003169 0.000011219 0.000003904 0.000005504 -0.000017445 0.000005743 0.000006367 0.000005773 -0.000001962 0.000004420 0.000006296 0.000003810 0.000009275 0.000008697 0.000000905 0.000006267 0.000003120 0.000009750 0.000003543 -0.000002691 -0.000006449 -0.000002706 0.000003307 -0.000009350 -0.000007321 -0.000006040 -0.000004124 -0.000009546 -0.000007905 -0.000000347 -0.000006628 -0.000008653 -0.000003111 -0.000010801 -0.000004793 -0.000005553 0.000002652 -0.000011486 0.000001577 -0.000000931 -0.000010669 -0.000001123 -0.000005523 -0.000013094 -0.000002259 -0.000000154 -0.000010594 0.000002199 0.000004075 -0.000004426 0.000003216 0.000006596 -0.000004273 -0.000001580 0.000000970 -0.000004246 0.000002264 0.000001882 -0.000002298 0.000007165 -0.000004684 -0.000004139 -0.000001822 0.000004910 -0.000007450 -0.000000113 0.000008796 -0.000004610 -0.000002444 0.000001837 -0.000009199 -0.000000872 -0.000000693 0.000008442 0.000000241 0.000000009 0.000011077 0.000001037 -0.000001690 0.000007833 0.000000806 0.000001125 0.000012871 -0.000000672 -0.000003065 0.000009372 0.000004572 0.000008497 0.000010967 0.000001070 0.000004986 0.000009218 -0.000003989 -0.000007668 -0.000004815 281.03109999999987 AuxInfo=1/0/N:21,25,29,33,38,15,39,37,13,16,3,2,4,9,11,1,14,5,12,6,19,20,10/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.4/rA:44nC3C3C3C3C3C3HHC3OC3C3C3C3C3C3HHB4NCHHHCHHHCHHHCHHHC3C3C3HHHHH/rB:s1;s2;s3;s4;s1s5;s2;s3;s5;s6;s9;s10s11;s11;s12;s13;s14s15;s15;s16;s1;s14;s19;s21;s21;s21;s19;s25;s25;s25;s20;s29;s29;s29;s20;s33;s33;s33;s9;s37;s4s38;s38;s39;s13;s37;s19;/rC:-2.3155,1.6208,1.1202;-.9966,1.6453,1.642;-.0781,2.6331,1.3782;-.4176,3.7071,.5297;-1.7278,3.739,-.0211;-2.629,2.7001,.3142;-.7005,.8261,2.2909;.9178,2.5967,1.811;-2.1045,4.7922,-.905;-3.9162,2.7515,-.1882;-3.4656,4.7392,-1.4681;-4.3052,3.6983,-1.0677;-3.9558,5.6979,-2.3655;-5.6411,3.5977,-1.5392;-5.2481,5.617,-2.8379;-6.0799,4.5749,-2.4316;-5.6223,6.3596,-3.534;-7.0868,4.5263,-2.8247;-3.3152,.347,1.3872;-6.4917,2.5875,-1.0628;-2.9466,-.4425,2.7814;-3.6861,-1.2302,2.9837;-1.9668,-.9468,2.7522;-2.9371,.2164,3.6625;-3.1648,-.6878,.1098;-2.1471,-1.1072,.0597;-3.8553,-1.5405,.1948;-3.3541,-.2202,-.8667;-7.9044,2.7541,-1.3254;-8.1768,2.5897,-2.3833;-8.4541,2.0265,-.7245;-8.2336,3.7534,-1.0332;-6.0612,1.2054,-1.2497;-6.7219,.5515,-.6766;-6.1105,.9101,-2.3113;-5.0556,1.06,-.8706;-1.1939,5.7836,-1.197;.1031,5.7621,-.6401;.4851,4.7514,.199;.7987,6.5569,-.8887;1.485,4.731,.6219;-3.3192,6.5117,-2.6886;-1.457,6.596,-1.8632;-4.4769,.7582,1.4596; Gaussian 16 GINC-IRENE4947 PENASFRA me_Bbenzoxanthene_hydride 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 0 281.03109999999987 AuxInfo=1/0/N:21,25,29,33,38,15,39,37,13,16,3,2,4,9,11,1,14,5,12,6,19,20,10/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.4/rA:44nC3C3C3C3C3C3HHC3OC3C3C3C3C3C3HHB4NCHHHCHHHCHHHCHHHC3C3C3HHHHH/rB:s1;s2;s3;s4;s1s5;s2;s3;s5;s6;s9;s10s11;s11;s12;s13;s14s15;s15;s16;s1;s14;s19;s21;s21;s21;s19;s25;s25;s25;s20;s29;s29;s29;s20;s33;s33;s33;s9;s37;s4s38;s38;s39;s13;s37;s19;/rC:-2.3155,1.6208,1.1202;-.9966,1.6453,1.642;-.0781,2.6331,1.3782;-.4176,3.7071,.5297;-1.7278,3.739,-.0211;-2.629,2.7001,.3142;-.7005,.8261,2.2909;.9178,2.5967,1.811;-2.1045,4.7922,-.905;-3.9162,2.7515,-.1882;-3.4656,4.7392,-1.4681;-4.3052,3.6983,-1.0677;-3.9558,5.6979,-2.3655;-5.6411,3.5977,-1.5392;-5.2481,5.617,-2.8379;-6.0799,4.5749,-2.4316;-5.6223,6.3596,-3.534;-7.0868,4.5263,-2.8247;-3.3152,.347,1.3872;-6.4917,2.5875,-1.0628;-2.9466,-.4425,2.7814;-3.6861,-1.2302,2.9837;-1.9668,-.9468,2.7522;-2.9371,.2164,3.6625;-3.1648,-.6878,.1098;-2.1471,-1.1072,.0597;-3.8553,-1.5405,.1948;-3.3541,-.2202,-.8667;-7.9044,2.7541,-1.3254;-8.1768,2.5897,-2.3833;-8.4541,2.0265,-.7245;-8.2336,3.7534,-1.0332;-6.0612,1.2054,-1.2497;-6.7219,.5515,-.6766;-6.1105,.9101,-2.3113;-5.0556,1.06,-.8706;-1.1939,5.7836,-1.197;.1031,5.7621,-.6401;.4851,4.7514,.199;.7987,6.5569,-.8887;1.485,4.731,.6219;-3.3192,6.5117,-2.6886;-1.457,6.596,-1.8632;-4.4769,.7582,1.4596; me_Bbenzoxanthene_hydride Redundant internal coordinates found in file. (old form). Charge = -1 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 1 2 2 3 3 4 4 5 5 6 9 9 10 11 11 12 13 13 14 14 15 15 16 19 19 19 20 20 21 21 21 25 25 25 29 29 29 33 33 33 37 37 38 38 39 2 6 19 3 7 4 8 5 39 6 9 10 11 37 12 12 13 14 15 42 16 20 16 17 18 21 25 44 29 33 22 23 24 26 27 28 30 31 32 34 35 36 38 43 39 40 41 1.4186 1.383 1.6411 1.3744 1.0862 1.4102 1.0865 1.4216 1.4195 1.4157 1.4256 1.3828 1.4739 1.3774 1.3495 1.396 1.4017 1.4202 1.3783 1.0826 1.3943 1.4039 1.3939 1.0844 1.0821 1.644 1.6508 1.2345 1.4465 1.4596 1.0993 1.1023 1.1002 1.1019 1.1006 1.0991 1.1047 1.0921 1.092 1.092 1.103 1.0845 1.4116 1.0831 1.3681 1.0851 1.0858 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 5 5 11 6 9 9 12 10 10 11 11 11 15 12 12 16 13 13 16 14 14 15 1 1 1 21 21 25 14 14 29 19 19 19 22 22 23 19 19 19 26 26 27 20 20 20 30 30 31 20 20 20 34 34 35 9 9 38 37 37 39 4 4 38 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 9 9 9 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 19 19 19 19 19 19 20 20 20 21 21 21 21 21 21 25 25 25 25 25 25 29 29 29 29 29 29 33 33 33 33 33 33 37 37 37 38 38 38 39 39 39 6 19 19 3 7 7 4 8 8 5 39 39 6 9 9 5 10 10 11 37 37 12 12 13 13 11 14 14 15 42 42 16 20 20 16 17 17 15 18 18 21 25 44 25 44 44 29 33 33 22 23 24 23 24 24 26 27 28 27 28 28 30 31 32 31 32 32 34 35 36 35 36 36 38 43 43 39 40 40 38 41 41 114.308 121.3293 124.2221 124.2766 117.3919 118.3316 120.1267 120.7977 119.0743 118.1741 123.1841 118.6417 118.5843 120.0232 121.3871 124.5004 116.8618 118.6378 117.0198 119.2388 123.7382 122.0884 118.2095 122.8871 118.8942 122.4548 115.9614 121.5607 120.4825 119.9668 119.5502 117.3111 120.5511 122.0611 120.2261 120.2202 119.5522 121.5218 119.5973 118.8804 111.9681 107.7668 108.9193 109.5625 108.736 109.8709 116.5714 117.3343 111.9533 110.4461 113.3584 113.1736 105.9576 106.7116 106.7134 110.9674 111.6361 113.9011 106.7455 106.2963 106.8748 113.4205 108.3589 110.5603 107.6813 108.552 108.1014 108.7442 111.3187 110.8323 108.5296 107.2922 110.0012 120.8532 120.6391 118.5073 120.6473 119.1784 120.1738 120.5861 118.7584 120.6553 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 6 6 19 19 2 2 19 19 2 2 2 6 6 6 1 1 7 7 2 2 8 8 3 3 39 39 3 3 5 5 4 4 9 9 4 4 6 6 1 5 5 5 37 37 5 5 11 11 6 6 9 9 13 13 9 9 12 12 10 10 11 11 11 11 42 42 12 12 20 20 12 12 16 16 13 13 17 17 1 1 1 25 25 25 44 44 44 1 1 1 21 21 21 44 44 44 14 14 14 33 33 33 14 14 14 29 29 29 9 9 43 43 37 37 40 40 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 4 4 4 4 5 5 5 5 5 5 5 5 6 6 9 9 9 9 9 9 9 9 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 37 37 37 37 38 38 38 38 2 2 2 2 6 6 6 6 19 19 19 19 19 19 3 3 3 3 4 4 4 4 5 5 5 5 39 39 39 39 6 6 6 6 9 9 9 9 10 10 11 11 11 11 37 37 37 37 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 20 20 20 20 16 16 16 16 21 21 21 21 21 21 21 21 21 25 25 25 25 25 25 25 25 25 29 29 29 29 29 29 33 33 33 33 33 33 38 38 38 38 39 39 39 39 3 7 3 7 5 10 5 10 21 25 44 21 25 44 4 8 4 8 5 39 5 39 6 9 6 9 38 41 38 41 1 10 1 10 11 37 11 37 12 12 12 13 12 13 38 43 38 43 11 14 10 14 10 14 15 42 15 42 16 20 16 20 16 17 16 17 15 18 15 18 29 33 29 33 14 18 14 18 22 23 24 22 23 24 22 23 24 26 27 28 26 27 28 26 27 28 30 31 32 30 31 32 34 35 36 34 35 36 39 40 39 40 4 41 4 41 -0.6965 179.3609 175.1667 -4.7759 1.9461 -177.983 -173.7801 6.2908 26.8817 -93.6746 147.1729 -157.6786 81.7651 -37.3874 -0.5964 179.8348 179.3458 -0.223 0.7181 -179.1229 -179.7057 0.4533 0.4268 -178.7442 -179.7248 1.1042 179.4028 -0.4087 -0.4375 179.751 -1.8693 178.0587 177.29 -2.7821 178.2744 -1.1019 -0.8729 179.7508 -174.7093 5.3572 2.1789 -178.943 -178.4755 0.4026 0.4246 -179.8125 -178.9073 0.8556 -4.1219 177.6041 0.2036 178.3823 -178.7204 -0.5417 -178.502 1.2159 0.3688 -179.9133 178.9254 2.0449 0.6346 -176.2459 -0.3077 -179.8503 179.9733 0.4306 -0.5672 179.1692 176.2628 -4.0008 164.8265 -58.3656 -11.9027 124.9051 0.4186 -179.3196 179.9643 0.226 174.7326 -66.542 55.1679 -65.7604 52.965 174.6748 54.3346 173.06 -65.2301 64.4305 -176.6263 -55.4711 -57.6257 61.3175 -177.5274 -177.0252 -58.082 63.0732 72.541 -167.9546 -49.6533 -66.4969 53.0075 171.3088 169.8024 -70.6811 52.0941 -51.4985 68.018 -169.2068 0.2478 179.9907 -179.52 0.2229 -0.238 179.5698 -179.9784 -0.1706 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00182 0.00256 0.00400 0.00462 0.00577 0.00816 0.01088 0.01244 0.01368 0.01496 0.01527 0.01714 0.01768 0.01826 0.01884 0.01928 0.01986 0.02052 0.02091 0.02190 0.02292 0.02300 0.02442 0.02520 0.02578 0.02622 0.02786 0.02845 0.03019 0.03069 0.03516 0.03899 0.04003 0.04123 0.04286 0.04485 0.04676 0.06092 0.06186 0.06270 0.06313 0.08315 0.09695 0.09912 0.10255 0.10774 0.11004 0.11317 0.11408 0.11584 0.11700 0.11931 0.12186 0.12484 0.12652 0.12697 0.12793 0.13332 0.14868 0.15631 0.16293 0.16787 0.16929 0.17453 0.17656 0.18114 0.18282 0.18643 0.18978 0.19143 0.19367 0.19591 0.19608 0.19867 0.20343 0.20538 0.21017 0.21295 0.22026 0.22541 0.24334 0.25361 0.25672 0.27348 0.30625 0.30806 0.31222 0.31526 0.31779 0.31884 0.32150 0.32327 0.32519 0.33064 0.33182 0.33956 0.34133 0.34388 0.34654 0.35256 0.35670 0.35793 0.35841 0.35944 0.36089 0.36124 0.36435 0.36509 0.36861 0.37421 0.38604 0.38708 0.40290 0.41921 0.42295 0.44010 0.44534 0.46248 0.46433 0.49597 0.49925 0.50645 0.51592 0.53700 0.55083 0.92053 Angle between quadratic step and forces= 70.95 degrees. 1 2 0.00020050 0.00000002 0.00000001 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 R45 R46 R47 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 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 2.68069 2.61359 3.10131 2.59716 2.05254 2.66491 2.05310 2.68641 2.68243 2.67520 2.69405 2.61303 2.78527 2.60292 2.55026 2.63809 2.64880 2.68374 2.60464 2.04577 2.63483 2.65296 2.63400 2.04923 2.04484 3.10679 3.11960 2.33290 2.73351 2.75829 2.07737 2.08308 2.07907 2.08222 2.07979 2.07698 2.08750 2.06371 2.06361 2.06349 2.08435 2.04942 2.66761 2.04681 2.58531 2.05049 2.05183 1.99505 2.11760 2.16808 2.16904 2.04887 2.06528 2.09661 2.10832 2.07824 2.06253 2.14997 2.07069 2.06969 2.09480 2.11861 2.17294 2.03962 2.07062 2.04238 2.08111 2.15964 2.13084 2.06314 2.14478 2.07510 2.13724 2.02391 2.12163 2.10282 2.09381 2.08654 2.04746 2.10401 2.13037 2.09834 2.09824 2.08658 2.12096 2.08737 2.07485 1.95421 1.88089 1.90100 1.91223 1.89780 1.91761 2.03456 2.04787 1.95395 1.92765 1.97848 1.97525 1.84931 1.86247 1.86250 1.93675 1.94842 1.98795 1.86306 1.85522 1.86532 1.97956 1.89122 1.92964 1.87939 1.89459 1.88673 1.89794 1.94288 1.93439 1.89420 1.87260 1.91988 2.10929 2.10555 2.06834 2.10569 2.08006 2.09743 2.10462 2.07272 2.10583 -0.01216 3.13044 3.05724 -0.08336 0.03397 -3.10639 -3.03304 0.10979 0.46917 -1.63493 2.56865 -2.75201 1.42707 -0.65253 -0.01041 3.13871 3.13017 -0.00389 0.01253 -3.12628 -3.13646 0.00791 0.00745 -3.11968 -3.13679 0.01927 3.13117 -0.00713 -0.00764 3.13725 -0.03263 3.10771 3.09429 -0.04856 3.11148 -0.01923 -0.01523 3.13724 -3.04925 0.09350 0.03803 -3.12314 -3.11499 0.00703 0.00741 -3.13832 -3.12252 0.01493 -0.07194 3.09978 0.00355 3.11336 -3.11926 -0.00945 -3.11545 0.02122 0.00644 -3.14008 3.12284 0.03569 0.01108 -3.07607 -0.00537 -3.13898 3.14113 0.00752 -0.00990 3.12709 3.07637 -0.06983 2.87677 -1.01867 -0.20774 2.18001 0.00731 -3.12972 3.14097 0.00395 3.04966 -1.16138 0.96286 -1.14774 0.92441 3.04865 0.94832 3.02047 -1.13848 1.12453 -3.08271 -0.96815 -1.00576 1.07019 -3.09844 -3.08967 -1.01372 1.10084 1.26608 -2.93136 -0.86661 -1.16059 0.92515 2.98990 2.96361 -1.23362 0.90921 -0.89882 1.18714 -2.95322 0.00432 3.14143 -3.13322 0.00389 -0.00415 3.13408 -3.14122 -0.00298 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 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0.00004 0.00001 -0.00002 0.00001 -0.00001 -0.00003 0.00000 0.00004 0.00002 -0.00001 -0.00003 -0.00003 -0.00003 0.00001 0.00000 0.00001 -0.00000 0.00001 -0.00003 -0.00004 0.00002 0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00003 -0.00006 -0.00009 -0.00012 0.00002 0.00001 0.00008 0.00008 0.00024 0.00018 0.00022 0.00017 0.00011 0.00015 0.00002 -0.00000 0.00005 0.00003 -0.00000 -0.00001 0.00002 0.00002 -0.00001 0.00000 -0.00000 0.00001 -0.00002 -0.00003 -0.00003 -0.00003 -0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00003 -0.00001 0.00004 0.00014 0.00013 -0.00009 -0.00005 -0.00014 -0.00011 -0.00005 -0.00006 0.00001 0.00000 -0.00025 -0.00027 0.00022 0.00024 0.00019 0.00021 -0.00014 -0.00015 -0.00011 -0.00012 -0.00016 -0.00002 -0.00018 -0.00004 -0.00001 -0.00003 -0.00000 -0.00002 0.00006 0.00008 -0.00009 -0.00007 0.00003 -0.00002 0.00018 0.00013 0.00004 0.00002 0.00006 0.00004 -0.00003 0.00002 -0.00003 -0.00003 0.00002 -0.00003 -0.00007 -0.00002 -0.00007 -0.00028 -0.00026 -0.00025 -0.00030 -0.00028 -0.00028 -0.00025 -0.00024 -0.00023 -0.00005 -0.00005 -0.00003 -0.00002 -0.00002 -0.00001 -0.00037 -0.00038 -0.00038 -0.00041 -0.00043 -0.00042 0.00003 0.00003 0.00004 0.00004 0.00001 0.00001 0.00001 0.00002 -0.00000 -0.00001 -0.00003 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00002 -0.00001 -0.00001 -0.00000 -0.00000 0.00002 -0.00001 0.00001 -0.00001 0.00002 0.00001 -0.00000 -0.00000 0.00001 0.00004 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00000 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00002 -0.00004 0.00001 -0.00002 -0.00001 0.00002 0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00001 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00004 0.00006 0.00006 -0.00005 -0.00004 -0.00001 0.00003 -0.00004 0.00004 0.00001 -0.00002 0.00001 -0.00001 -0.00003 0.00000 0.00004 0.00002 -0.00001 -0.00003 -0.00003 -0.00003 0.00001 0.00000 0.00001 -0.00000 0.00001 -0.00003 -0.00004 0.00002 0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00003 -0.00006 -0.00009 -0.00012 0.00002 0.00001 0.00008 0.00008 0.00024 0.00018 0.00022 0.00017 0.00011 0.00015 0.00002 -0.00000 0.00005 0.00003 -0.00000 -0.00001 0.00002 0.00002 -0.00001 0.00000 -0.00000 0.00001 -0.00002 -0.00003 -0.00003 -0.00003 -0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00003 -0.00001 0.00004 0.00014 0.00013 -0.00009 -0.00005 -0.00014 -0.00011 -0.00005 -0.00006 0.00001 0.00000 -0.00025 -0.00027 0.00022 0.00024 0.00019 0.00021 -0.00014 -0.00015 -0.00011 -0.00012 -0.00016 -0.00002 -0.00018 -0.00004 -0.00001 -0.00003 -0.00000 -0.00002 0.00006 0.00008 -0.00009 -0.00007 0.00003 -0.00002 0.00018 0.00013 0.00004 0.00002 0.00006 0.00004 -0.00003 0.00002 -0.00003 -0.00003 0.00002 -0.00003 -0.00007 -0.00002 -0.00007 -0.00028 -0.00026 -0.00025 -0.00030 -0.00028 -0.00028 -0.00025 -0.00024 -0.00023 -0.00005 -0.00005 -0.00003 -0.00002 -0.00002 -0.00001 -0.00037 -0.00038 -0.00038 -0.00041 -0.00043 -0.00042 0.00003 0.00003 0.00004 0.00004 0.00001 0.00001 0.00001 0.00002 2.68069 2.61357 3.10128 2.59716 2.05254 2.66492 2.05310 2.68641 2.68243 2.67520 2.69405 2.61304 2.78525 2.60292 2.55024 2.63808 2.64879 2.68376 2.60464 2.04578 2.63482 2.65298 2.63401 2.04923 2.04484 3.10680 3.11964 2.33291 2.73350 2.75829 2.07738 2.08309 2.07908 2.08223 2.07980 2.07699 2.08750 2.06372 2.06360 2.06349 2.08434 2.04940 2.66761 2.04682 2.58531 2.05049 2.05183 1.99507 2.11756 2.16809 2.16902 2.04887 2.06530 2.09661 2.10833 2.07823 2.06254 2.14997 2.07068 2.06968 2.09480 2.11861 2.17294 2.03963 2.07062 2.04237 2.08112 2.15964 2.13082 2.06315 2.14478 2.07509 2.13725 2.02390 2.12163 2.10282 2.09381 2.08655 2.04748 2.10399 2.13037 2.09835 2.09823 2.08658 2.12094 2.08737 2.07487 1.95422 1.88085 1.90106 1.91229 1.89775 1.91757 2.03454 2.04790 1.95391 1.92769 1.97848 1.97523 1.84932 1.86246 1.86247 1.93675 1.94846 1.98797 1.86305 1.85519 1.86529 1.97954 1.89123 1.92964 1.87940 1.89459 1.88673 1.89792 1.94284 1.93441 1.89422 1.87262 1.91990 2.10928 2.10555 2.06835 2.10570 2.08005 2.09743 2.10463 2.07272 2.10583 -0.01219 3.13038 3.05714 -0.08348 0.03398 -3.10638 -3.03295 0.10987 0.46941 -1.63475 2.56887 -2.75184 1.42718 -0.65238 -0.01039 3.13871 3.13023 -0.00387 0.01253 -3.12629 -3.13643 0.00793 0.00744 -3.11967 -3.13679 0.01928 3.13114 -0.00716 -0.00766 3.13722 -0.03263 3.10771 3.09428 -0.04856 3.11145 -0.01920 -0.01525 3.13729 -3.04911 0.09364 0.03794 -3.12320 -3.11513 0.00692 0.00736 -3.13838 -3.12251 0.01493 -0.07219 3.09951 0.00377 3.11360 -3.11907 -0.00924 -3.11559 0.02107 0.00633 -3.14020 3.12268 0.03567 0.01089 -3.07611 -0.00538 -3.13901 3.14112 0.00749 -0.00984 3.12717 3.07628 -0.06989 2.87680 -1.01870 -0.20756 2.18013 0.00734 -3.12970 3.14102 0.00398 3.04963 -1.16135 0.96283 -1.14777 0.92443 3.04862 0.94825 3.02045 -1.13855 1.12425 -3.08297 -0.96841 -1.00606 1.06991 -3.09871 -3.08993 -1.01396 1.10060 1.26603 -2.93141 -0.86665 -1.16062 0.92513 2.98989 2.96324 -1.23400 0.90883 -0.89923 1.18671 -2.95364 0.00435 3.14146 -3.13318 0.00393 -0.00414 3.13410 -3.14120 -0.00296 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000002 0.000705 0.000201 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.541732e-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 R45 R46 R47 1 1 1 2 2 3 3 4 4 5 5 6 9 9 10 11 11 12 13 13 14 14 15 15 16 19 19 19 20 20 21 21 21 25 25 25 29 29 29 33 33 33 37 37 38 38 39 2 6 19 3 7 4 8 5 39 6 9 10 11 37 12 12 13 14 15 42 16 20 16 17 18 21 25 44 29 33 22 23 24 26 27 28 30 31 32 34 35 36 38 43 39 40 41 1.4186 1.383 1.6411 1.3744 1.0862 1.4102 1.0865 1.4216 1.4195 1.4157 1.4256 1.3828 1.4739 1.3774 1.3495 1.396 1.4017 1.4202 1.3783 1.0826 1.3943 1.4039 1.3939 1.0844 1.0821 1.644 1.6508 1.2345 1.4465 1.4596 1.0993 1.1023 1.1002 1.1019 1.1006 1.0991 1.1047 1.0921 1.092 1.092 1.103 1.0845 1.4116 1.0831 1.3681 1.0851 1.0858 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 5 5 11 6 9 9 12 10 10 11 11 11 15 12 12 16 13 13 16 14 14 15 1 1 1 21 21 25 14 14 29 19 19 19 22 22 23 19 19 19 26 26 27 20 20 20 30 30 31 20 20 20 34 34 35 9 9 38 37 37 39 4 4 38 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 9 9 9 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 19 19 19 19 19 19 20 20 20 21 21 21 21 21 21 25 25 25 25 25 25 29 29 29 29 29 29 33 33 33 33 33 33 37 37 37 38 38 38 39 39 39 6 19 19 3 7 7 4 8 8 5 39 39 6 9 9 5 10 10 11 37 37 12 12 13 13 11 14 14 15 42 42 16 20 20 16 17 17 15 18 18 21 25 44 25 44 44 29 33 33 22 23 24 23 24 24 26 27 28 27 28 28 30 31 32 31 32 32 34 35 36 35 36 36 38 43 43 39 40 40 38 41 41 114.308 121.3293 124.2221 124.2766 117.3919 118.3316 120.1267 120.7977 119.0743 118.1741 123.1841 118.6417 118.5843 120.0232 121.3871 124.5004 116.8618 118.6378 117.0198 119.2388 123.7382 122.0884 118.2095 122.8871 118.8942 122.4548 115.9614 121.5607 120.4825 119.9668 119.5502 117.3111 120.5511 122.0611 120.2261 120.2202 119.5522 121.5218 119.5973 118.8804 111.9681 107.7668 108.9193 109.5625 108.736 109.8709 116.5714 117.3343 111.9533 110.4461 113.3584 113.1736 105.9576 106.7116 106.7134 110.9674 111.6361 113.9011 106.7455 106.2963 106.8748 113.4205 108.3589 110.5603 107.6813 108.552 108.1014 108.7442 111.3187 110.8323 108.5296 107.2922 110.0012 120.8532 120.6391 118.5073 120.6473 119.1784 120.1738 120.5861 118.7584 120.6553 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 19 19 2 2 19 19 2 2 2 6 6 6 1 1 7 7 2 2 8 8 3 3 39 39 3 3 5 5 4 4 9 9 4 4 6 6 1 5 5 5 37 37 5 5 11 11 6 6 9 9 13 13 9 9 12 12 10 10 11 11 11 11 42 42 12 12 20 20 12 12 16 16 13 13 17 17 1 1 1 25 25 25 44 44 44 1 1 1 21 21 21 44 44 44 14 14 14 33 33 33 14 14 14 29 29 29 9 9 43 43 37 37 40 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 4 4 4 4 5 5 5 5 5 5 5 5 6 6 9 9 9 9 9 9 9 9 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 37 37 37 37 38 38 38 2 2 2 2 6 6 6 6 19 19 19 19 19 19 3 3 3 3 4 4 4 4 5 5 5 5 39 39 39 39 6 6 6 6 9 9 9 9 10 10 11 11 11 11 37 37 37 37 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 20 20 20 20 16 16 16 16 21 21 21 21 21 21 21 21 21 25 25 25 25 25 25 25 25 25 29 29 29 29 29 29 33 33 33 33 33 33 38 38 38 38 39 39 39 3 7 3 7 5 10 5 10 21 25 44 21 25 44 4 8 4 8 5 39 5 39 6 9 6 9 38 41 38 41 1 10 1 10 11 37 11 37 12 12 12 13 12 13 38 43 38 43 11 14 10 14 10 14 15 42 15 42 16 20 16 20 16 17 16 17 15 18 15 18 29 33 29 33 14 18 14 18 22 23 24 22 23 24 22 23 24 26 27 28 26 27 28 26 27 28 30 31 32 30 31 32 34 35 36 34 35 36 39 40 39 40 4 41 4 -0.6965 179.3609 175.1667 -4.7759 1.9461 -177.983 -173.7801 6.2908 26.8817 -93.6746 147.1729 -157.6786 81.7651 -37.3874 -0.5964 179.8348 179.3458 -0.223 0.7181 -179.1229 -179.7057 0.4533 0.4268 -178.7442 -179.7248 1.1042 179.4028 -0.4087 -0.4375 179.751 -1.8693 178.0587 177.29 -2.7821 178.2744 -1.1019 -0.8729 179.7508 -174.7093 5.3572 2.1789 -178.943 -178.4755 0.4026 0.4246 -179.8125 -178.9073 0.8556 -4.1219 177.6041 0.2036 178.3823 -178.7204 -0.5417 -178.502 1.2159 0.3688 -179.9133 178.9254 2.0449 0.6346 -176.2459 -0.3077 -179.8503 179.9733 0.4306 -0.5672 179.1692 176.2628 -4.0008 164.8265 -58.3656 -11.9027 124.9051 0.4186 -179.3196 179.9643 0.226 174.7326 -66.542 55.1679 -65.7604 52.965 174.6748 54.3346 173.06 -65.2301 64.4305 -176.6263 -55.4711 -57.6257 61.3175 -177.5274 -177.0252 -58.082 63.0732 72.541 -167.9546 -49.6533 -66.4969 53.0075 171.3088 169.8024 -70.6811 52.0941 -51.4985 68.018 -169.2068 0.2478 179.9907 -179.52 0.2229 -0.238 179.5698 -179.9784 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1.418561 0.000000 2.469245 1.374357 0.000000 2.881497 2.413111 1.410211 0.000000 2.476868 2.772016 2.429544 1.421587 0.000000 1.383050 2.353800 2.764758 2.439411 1.415653 0.000000 2.147043 1.086156 2.117887 3.388430 3.858139 3.337329 0.000000 3.447218 2.144361 1.086456 2.158272 3.414776 3.851094 2.446201 0.000000 3.768825 4.197329 3.739149 2.466052 1.425631 2.477645 5.283406 4.618595 0.000000 2.356492 3.619085 4.147192 3.697129 2.406748 1.382756 4.493725 5.233418 2.821480 0.000000 4.212673 5.033940 4.900218 3.787654 2.472649 2.834512 6.089914 5.878499 1.473902 2.406684 0.000000 3.614188 4.743890 4.998611 4.203015 2.782146 2.390794 5.702905 6.064709 2.463022 1.349538 1.396016 0.000000 5.609237 6.421846 6.200405 4.986402 3.781188 4.234143 7.484123 7.128309 2.525996 3.663754 1.401683 2.409268 0.000000 4.694705 5.958439 6.355205 5.619319 4.199820 3.648736 6.838089 7.432672 3.786388 2.348654 2.457871 1.420175 2.816696 0.000000 6.343292 7.343002 7.308145 6.190514 4.884072 5.030335 8.362860 8.291785 3.781392 4.123838 2.413411 2.775639 1.378318 2.432901 0.000000 5.959303 7.142600 7.369324 6.448523 5.044790 4.791972 8.080364 8.419060 4.263962 3.610956 2.791050 2.403747 2.403511 1.394290 1.393851 0.000000 7.419783 8.391204 8.291840 7.116017 5.863004 6.095936 9.421864 9.246682 4.662937 5.207993 3.397799 3.860013 2.140163 3.407068 1.084407 2.147033 0.000000 6.838930 8.083515 8.388791 7.510110 6.099153 5.749814 8.980282 9.449223 5.346017 4.489313 3.872917 3.392645 3.374409 2.145993 2.137910 1.082084 2.451332 0.000000 1.641144 2.669579 3.962985 4.519005 4.001147 2.675676 2.807582 4.812341 5.145903 2.936850 5.240908 4.270629 6.566984 4.953845 7.025776 6.332662 8.105115 7.030860 0.000000 4.810588 6.196843 6.862653 6.378441 5.010642 4.102392 6.920102 7.947345 4.912610 2.724906 3.735215 2.452485 4.219249 1.403887 3.724975 2.448069 4.592539 2.686522 4.594931 0.000000 2.723032 3.075674 4.433558 5.355789 5.179227 4.007925 2.625783 5.011108 6.457615 4.467705 6.721406 5.814436 8.075445 6.500034 8.578544 7.884633 9.659811 8.559178 1.644042 6.043780 0.000000 3.671476 4.159682 5.524595 6.409553 6.128426 4.867347 3.690876 6.100523 7.341241 5.095918 7.449929 6.409979 8.757013 6.898327 9.122293 8.291909 10.189946 8.856686 2.274643 6.230673 1.099299 0.000000 3.062264 2.982161 4.274465 5.385003 5.450266 4.436443 2.227055 4.665094 6.806660 5.111141 7.237940 6.452660 8.619656 7.250387 9.224974 8.618495 10.308355 9.341934 2.314095 6.893522 1.102320 1.757801 0.000000 2.970185 3.144857 4.385531 5.324215 5.238365 4.180269 2.693615 4.894285 6.518728 4.713113 6.859889 6.030795 8.211032 6.767705 8.761456 8.124784 9.835584 8.824958 2.310167 6.370751 1.100198 1.764783 1.767227 0.000000 2.659318 3.534480 4.707961 5.199819 4.656045 3.436058 3.622401 5.509027 5.673134 3.533033 5.659714 4.682371 6.894134 5.216891 7.264962 6.530864 8.305544 7.154063 1.650821 4.813625 2.691761 2.970791 2.912843 3.673043 0.000000 2.931672 3.376922 4.473076 5.136995 4.864948 3.846041 3.287573 5.116517 5.977879 4.252149 6.184863 5.387098 7.447240 6.074508 7.951556 7.345698 8.985787 8.028530 2.289347 5.812618 2.913529 3.306581 2.703260 3.918653 1.101865 0.000000 3.636159 4.518496 5.752141 6.282314 5.696217 4.415991 4.466243 6.520060 6.661754 4.309558 6.507883 5.407559 7.678531 5.709354 7.897352 7.017519 8.912846 7.507817 2.297011 5.056984 2.953320 2.811185 3.234043 3.994317 1.100575 1.767533 0.000000 2.901017 3.915574 4.890063 5.098626 4.362929 3.232380 4.255151 5.775253 5.165952 3.099613 4.996974 4.037264 6.134473 4.500961 6.445632 5.733403 7.453395 6.347989 2.324532 4.215051 3.677561 3.994541 3.943215 4.569277 1.099089 1.761180 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4.290736 6.532347 5.681410 7.591021 6.274226 1.234520 3.710606 2.351757 2.627201 3.298243 2.741765 2.373746 3.296574 2.696353 2.762244 4.846408 5.640128 4.711355 5.412760 3.170257 3.105806 4.112364 2.419855 6.564318 7.101032 6.492814 8.183648 7.213139 7.186790 7.364846 0.000000 0.3278350 0.2614149 0.1513805 1 -929.630152634 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111111111111111111111 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 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 4.55D-14 1.00D-09 XBig12= 1.84D+02 6.37D+00. AX will form 43 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 4.55D-14 1.00D-09 XBig12= 1.79D+01 6.41D-01. 132 vectors produced by pass 2 Test12= 4.55D-14 1.00D-09 XBig12= 6.21D-01 1.55D-01. 132 vectors produced by pass 3 Test12= 4.55D-14 1.00D-09 XBig12= 7.92D-03 9.82D-03. 132 vectors produced by pass 4 Test12= 4.55D-14 1.00D-09 XBig12= 7.69D-05 6.65D-04. 132 vectors produced by pass 5 Test12= 4.55D-14 1.00D-09 XBig12= 6.20D-07 5.21D-05. 132 vectors produced by pass 6 Test12= 4.55D-14 1.00D-09 XBig12= 4.54D-09 3.95D-06. 68 vectors produced by pass 7 Test12= 4.55D-14 1.00D-09 XBig12= 3.01D-11 2.82D-07. 6 vectors produced by pass 8 Test12= 4.55D-14 1.00D-09 XBig12= 2.06D-13 2.37D-08. 3 vectors produced by pass 9 Test12= 4.55D-14 1.00D-09 XBig12= 1.36D-15 2.27D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 1001 with 135 vectors. Isotropic polarizability for W= 0.000000 337.28 Bohr**3. 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0.20272 0.75193 0.51983 0.50939 0.49298 0.37123 0.20943 0.23281 0.29211 -0.40820 -0.11136 -0.22229 -0.17138 0.01158 0.01501 0.00964 0.01729 0.01738 1.10454 0.88462 0.23551 0.20247 0.18445 0.75853 0.53758 0.48482 0.46090 0.44214 0.19142 0.11235 0.18794 0.51071 0.12723 -0.10357 -0.06563 0.02377 0.01961 0.02199 0.02759 0.02485 1.10435 0.88471 0.23116 0.21201 0.20003 0.74956 0.51825 0.49428 0.47972 0.43931 0.20810 0.27282 0.30134 0.43293 0.09638 0.14398 0.06018 0.01049 0.01184 0.00735 0.01142 0.01747 1.10446 0.88480 0.22004 0.21014 0.19882 0.75681 0.51208 0.49932 0.48363 0.37319 0.15110 0.17308 0.24254 0.50447 -0.11889 -0.02541 0.10620 0.01732 0.01872 0.01727 0.02104 0.02058 1.10437 0.88471 0.23233 0.21290 0.19639 0.75098 0.52172 0.49597 0.47271 0.43216 0.18892 0.26670 0.32848 0.15860 0.10625 0.04503 0.01402 0.00616 0.01309 0.00937 0.01586 0.01598 1.10435 0.88470 0.22664 0.22057 0.19656 0.74858 0.51504 0.50756 0.47164 0.45499 0.28801 0.23650 0.30283 -0.33921 0.11111 0.05264 -0.12376 0.00974 0.00879 0.01029 0.01642 0.01094 0.27299 0.49909 0.03757 -0.06355 0.00562 0.00961 0.00957 0.27381 0.48864 0.05554 -0.01662 0.01378 0.00527 0.00688 1.13188 0.85529 0.16601 0.15836 0.16473 0.58444 0.37623 0.36793 0.37394 0.18245 0.19335 0.10909 0.09927 0.21861 0.01486 -0.02519 0.06014 0.02758 0.01211 0.02847 0.01691 0.02567 1.09532 0.89604 0.23011 0.23325 0.33025 0.83839 0.54820 0.55660 0.71618 0.69918 0.29752 0.31013 0.61949 -0.38241 -0.02770 -0.11865 -0.04306 0.00312 0.00630 0.00597 0.01004 0.00952 1.10437 0.88491 0.20314 0.20938 0.22294 0.73344 0.47969 0.49346 0.52394 0.51745 0.34245 0.37185 0.39580 0.03483 0.00593 0.01815 -0.03292 0.00932 0.00216 0.00853 0.00335 0.01206 0.27102 0.49035 0.10274 -0.01325 0.00838 0.00881 0.00630 0.27115 0.49378 0.11861 -0.01304 0.01051 0.00681 0.00622 0.27107 0.48816 0.10947 -0.01530 0.00509 0.00814 0.01006 1.10439 0.88488 0.20299 0.21269 0.21827 0.73553 0.47982 0.50025 0.51294 0.51227 0.34548 0.38269 0.37625 0.05580 0.04471 0.00609 -0.00615 0.01235 0.00207 0.00487 0.00437 0.01201 0.27069 0.49000 0.10847 -0.02116 0.01086 0.00647 0.00590 0.27086 0.49150 0.10920 -0.00217 0.00779 0.00947 0.00600 0.27202 0.48894 0.11635 -0.00768 0.00549 0.00726 0.01116 1.10436 0.88492 0.19012 0.22716 0.21928 0.73844 0.46926 0.53158 0.52057 0.48089 0.17330 0.36225 0.33911 0.03244 -0.03394 0.02298 -0.00378 0.01472 0.01880 0.00612 0.01578 0.01209 0.27191 0.48475 0.07887 0.00340 0.00358 0.00476 0.01244 0.27351 0.48035 0.05421 -0.01175 0.00533 0.00862 0.00746 0.27351 0.47859 0.06511 0.00665 0.00396 0.01215 0.00541 1.10436 0.88485 0.23439 0.18265 0.21984 0.73936 0.54580 0.45612 0.52157 0.49361 0.36811 0.16783 0.32167 0.18598 -0.03494 -0.03143 0.06081 0.01394 0.00606 0.01743 0.01479 0.01205 0.27365 0.48676 0.05986 -0.00111 0.00761 0.00661 0.00735 0.27224 0.49030 0.08001 -0.00873 0.00479 0.00371 0.01208 0.27079 0.43893 0.07958 -0.01548 0.01483 0.00370 0.00711 1.10434 0.88474 0.22817 0.21701 0.19821 0.74777 0.51838 0.49892 0.47625 0.44656 0.19240 0.27667 0.33653 0.27346 0.04328 0.00622 0.06670 0.00582 0.01143 0.00953 0.01567 0.01464 1.10439 0.88471 0.22431 0.21749 0.19773 0.75283 0.51387 0.49869 0.47276 0.42923 0.21956 0.26504 0.29419 0.09592 0.11129 0.06604 0.04343 0.01120 0.01157 0.00731 0.01214 0.01776 1.10439 0.88469 0.22108 0.22036 0.19839 0.75302 0.50756 0.50615 0.47301 0.45801 0.26574 0.20943 0.30059 0.05958 0.05902 -0.00855 0.05324 0.00917 0.01016 0.00956 0.01685 0.01282 0.27310 0.49972 0.03938 -0.06413 0.00861 0.01005 0.00593 0.27256 0.49806 0.05570 -0.00270 0.01302 0.00473 0.00693 0.27345 0.50093 0.06398 0.03114 0.00834 0.01085 0.00652 0.27363 0.50301 0.07092 0.04692 0.00535 0.01071 0.00965 0.26265 0.52888 0.35462 0.05906 0.00651 0.00257 0.00206 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 44 C C C C C C H H C O C C C C C C H H B N C H H H C H H H C H H H C H H H C C C H H H H H 0.214059 0.092200 -0.217758 0.117345 0.195575 -0.651764 0.161684 0.177505 0.887753 0.066420 0.832715 -0.373814 -0.887681 -0.371326 -0.472698 0.085062 0.229104 0.172693 -0.142116 0.166204 -0.544235 0.125642 0.105964 0.123309 -0.604567 0.128756 0.107354 0.106455 -0.326430 0.140296 0.182261 0.154618 -0.484866 0.159267 0.145609 0.200548 -0.572674 -0.451462 -0.324285 0.227344 0.151699 0.104786 0.079798 -0.216348 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 9 10 11 12 13 14 15 16 19 20 21 25 29 33 37 38 39 C C C C C C C O C C C C C C B N C C C C C C C 0.214059 0.253884 -0.040253 0.117345 0.195575 -0.651764 0.887753 0.066420 0.832715 -0.373814 -0.782895 -0.371326 -0.243593 0.257755 -0.358465 0.166204 -0.189319 -0.262003 0.150744 0.020558 -0.492875 -0.224118 -0.172586 -1.00000 388.387 43.768 355.184 59.531 -85.092 268.280 344.412 33.537 325.822 36.950 -68.614 261.855 -0.0005 -0.0005 -0.0003 7.8722 15.9061 24.7692 45.8918 58.6558 82.3146 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 44.2473 56.6196 81.9874 99.2238 129.1879 141.0349 155.5717 164.4586 180.8906 198.8310 212.3835 250.9275 267.5182 273.2568 296.0106 306.6624 314.0906 321.0606 338.7834 352.4361 367.7797 376.3412 396.6295 438.3059 449.9743 490.3574 505.9557 517.0509 536.8693 549.1939 557.3641 593.9051 596.4671 619.2744 642.6191 657.2852 686.9587 698.5443 746.9214 758.3012 763.7527 768.9142 773.4055 794.0701 803.7772 815.5167 841.7281 844.3464 875.8362 894.2662 898.5650 902.8871 915.5801 946.6317 971.4754 972.8159 988.9961 994.3833 1017.6325 1031.5106 1081.4671 1086.6565 1114.5516 1124.1371 1127.3133 1146.3684 1167.7170 1172.5044 1178.4591 1182.0091 1197.7723 1226.6405 1231.9247 1246.1383 1259.4020 1282.7487 1293.2869 1294.6012 1300.6953 1329.3489 1354.9889 1357.9879 1385.6179 1396.5665 1434.9455 1449.4279 1457.9647 1469.0474 1475.5866 1484.3235 1485.6261 1489.0354 1491.8420 1493.9536 1502.3882 1509.0990 1513.5156 1524.4927 1541.2081 1560.3555 1638.2302 1651.2758 1654.6918 1663.7698 1692.0359 2316.4974 2942.2409 2958.3427 2964.4738 2971.9613 3020.4315 3027.8702 3042.1995 3049.4115 3080.2704 3105.7548 3128.6613 3162.7890 3172.2467 3182.9106 3187.6751 3190.8667 3205.7852 3220.3632 3221.3545 3226.9293 3.8663 4.4912 3.3630 3.4581 2.1039 2.8458 3.1549 2.6534 2.3730 2.8843 2.7624 3.5062 3.7715 4.1134 1.9563 1.3121 1.5870 1.2818 1.8560 2.9263 4.0692 2.9153 3.3070 3.2399 4.1814 4.6639 5.5893 3.3245 3.5027 4.4973 3.7801 4.0227 4.4638 7.6055 4.7712 4.1450 6.3315 3.3331 1.6769 1.1719 2.4956 5.3383 1.3931 1.9611 2.1706 2.6962 4.1460 2.0988 5.0564 4.0765 1.4885 1.4524 1.6296 2.1557 4.3356 1.2913 1.3209 1.3332 1.9652 3.1054 2.7786 1.4352 1.8196 1.5431 1.4085 2.0752 1.5328 1.3305 1.4618 2.3592 1.4691 1.6663 2.0457 2.3346 1.8564 2.4757 1.3474 2.9998 1.2923 2.1591 4.4421 3.6226 3.2395 3.9089 6.2391 1.1793 2.5918 2.3001 1.2658 1.0792 1.1303 1.1141 1.0672 1.0852 1.0561 1.0521 2.5952 1.1759 2.5210 3.7234 7.4136 6.3217 5.7781 6.9793 7.5947 1.0822 1.0591 1.0596 1.0402 1.0377 1.0938 1.0970 1.0996 1.0972 1.0730 1.0831 1.1040 1.0858 1.0858 1.0947 1.0883 1.0929 1.0953 1.0937 1.0902 1.0936 0.0045 0.0085 0.0133 0.0201 0.0207 0.0334 0.0450 0.0423 0.0457 0.0672 0.0734 0.1301 0.1590 0.1810 0.1010 0.0727 0.0922 0.0778 0.1255 0.2142 0.3243 0.2433 0.3065 0.3667 0.4988 0.6607 0.8430 0.5236 0.5948 0.7992 0.6919 0.8360 0.9357 1.7185 1.1609 1.0551 1.7604 0.9583 0.5512 0.3970 0.8577 1.8596 0.4910 0.7286 0.8262 1.0565 1.7307 0.8816 2.2853 1.9208 0.7081 0.6976 0.8049 1.1381 2.4108 0.7200 0.7612 0.7767 1.1990 1.9468 1.9147 0.9985 1.3318 1.1489 1.0547 1.6068 1.2314 1.0777 1.1961 1.9420 1.2418 1.4772 1.8292 2.1359 1.7348 2.4002 1.3278 2.9622 1.2881 2.2480 4.8052 3.9360 3.6645 4.4919 7.5691 1.4597 3.2460 2.9246 1.6238 1.4009 1.4698 1.4554 1.3994 1.4270 1.4045 1.4117 3.5026 1.6102 3.5281 5.3411 11.7227 10.1560 9.3211 11.3828 12.8110 3.4216 5.4018 5.4637 5.3859 5.4004 5.8793 5.9258 5.9961 6.0115 5.9983 6.1556 6.3673 6.3992 6.4379 6.5340 6.5158 6.5563 6.6319 6.6826 6.6653 6.7095 1.7424 0.0979 1.6511 0.9801 3.6906 0.1947 3.1203 0.5458 0.4945 1.2061 2.2535 2.5839 7.8497 2.1877 0.3952 0.2198 0.1742 0.9780 1.3412 1.9529 2.1812 0.6554 0.6647 1.1933 2.6902 0.6264 3.9519 4.0716 1.7716 1.6032 1.0304 5.3990 9.5078 2.5679 0.8309 6.0755 1.7600 4.7950 31.5824 6.1125 2.1746 2.6128 57.3207 0.7228 9.6616 21.0237 10.7245 53.3823 10.2572 24.9368 0.5141 1.4258 1.3322 7.3122 58.4286 0.6813 0.3735 0.4149 17.9800 33.2822 49.8994 13.7088 20.5172 91.4656 38.5226 86.7881 84.8982 42.9191 45.4874 76.8897 15.2680 0.4814 4.6263 60.5376 15.2924 11.5201 24.6720 229.1396 10.1012 112.6790 31.0026 260.1310 68.6567 86.8087 10.4287 6.2223 143.1725 23.0243 5.7584 3.3703 24.3400 11.4337 14.3855 13.7475 10.5174 10.2073 66.3906 6.2197 110.3028 26.1838 132.4599 40.8701 42.5190 15.6174 1.3515 381.1744 138.3417 175.9945 89.9245 139.9655 70.5216 150.4045 110.4125 142.6152 42.1477 41.3269 33.9178 9.4138 1.4352 61.1044 33.7869 48.1153 9.1614 10.8484 26.7491 24.9000 0.01 0.01 0.02 -0.03 0.08 0.12 -0.05 0.10 0.15 -0.03 0.06 0.08 0.00 -0.00 0.00 0.01 -0.02 -0.01 -0.05 0.12 0.17 -0.08 0.15 0.22 0.02 -0.04 -0.05 0.04 -0.07 -0.08 0.03 -0.06 -0.07 0.03 -0.05 -0.05 0.03 -0.06 -0.08 0.00 -0.01 0.00 0.02 -0.04 -0.05 0.01 -0.01 -0.00 0.02 -0.05 -0.05 -0.01 0.01 0.03 0.02 -0.02 -0.03 -0.02 0.04 0.06 0.09 -0.14 -0.12 0.12 -0.17 -0.16 0.10 -0.12 -0.21 0.12 -0.22 -0.06 -0.03 0.07 -0.11 -0.04 0.04 -0.16 -0.05 0.08 -0.15 -0.05 0.13 -0.08 -0.03 0.12 0.17 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