Gaussian 16 GINC-IRENE4393 PENASFRA me_Bbenzoxanthene_prot 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:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.4/rA:44nC3C3C3C3C3C3HHC3OC3C3C3C3C3C3HHBN4CHHHCHHHCHHHCHHHC3C3C3HHHHH/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;s20;/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;-5.3475,1.8349,-.3339; /ccc/products/gaussian-16-C.02/system/default/g16/g16 Output=me_Bbenzoxanthene_prot.log nprocshared=128 mem=30GB chk=me_Bbenzoxanthene_prot.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_prot 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 20 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 29 33 44 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 1.4864 1.4936 1.0512 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 21 14 14 14 29 29 33 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 20 20 20 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 25 29 33 44 33 44 44 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 110.911 111.761 113.858 112.2545 105.4904 112.2007 106.8683 105.4044 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 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 12 16 16 16 13 13 17 17 1 1 1 25 25 25 1 1 1 21 21 21 14 14 14 33 33 33 44 44 44 14 14 14 29 29 29 44 44 44 9 9 43 43 37 37 40 40 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 14 14 15 15 15 15 19 19 19 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 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 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 20 20 16 16 16 16 21 21 21 21 21 21 25 25 25 25 25 25 29 29 29 29 29 29 29 29 29 33 33 33 33 33 33 33 33 33 38 38 38 38 39 39 39 39 3 7 3 7 5 10 5 10 21 25 21 25 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 44 29 33 44 14 18 14 18 22 23 24 22 23 24 26 27 28 26 27 28 30 31 32 30 31 32 30 31 32 34 35 36 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 -158.2685 76.1565 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 22.1888 -39.0749 89.7824 -155.935 -2.1136 176.6427 -179.8734 -1.117 175.1265 -66.2378 54.4703 -59.7667 58.869 179.5771 65.6011 -175.6683 -54.2961 -60.074 58.6566 -179.9712 70.1152 -170.0915 -50.8499 -58.7694 61.0239 -179.7345 -173.828 -54.0347 65.2069 173.3325 -65.9601 54.4278 -56.9491 63.7584 -175.8538 58.9974 179.7048 -59.9073 -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 23 out of a maximum of 264 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00228 0.00381 0.00412 0.00517 0.00781 0.01172 0.01496 0.01541 0.01625 0.01745 0.01790 0.01847 0.01869 0.01959 0.01993 0.02020 0.02065 0.02100 0.02105 0.02147 0.02176 0.02182 0.02190 0.02201 0.02214 0.02282 0.02309 0.02610 0.02652 0.03925 0.04304 0.05076 0.05406 0.05841 0.05862 0.05997 0.06089 0.06161 0.06537 0.06988 0.07287 0.07897 0.13376 0.14254 0.15365 0.15663 0.15896 0.15984 0.16000 0.16001 0.16002 0.16004 0.16009 0.16010 0.16017 0.16041 0.16096 0.16141 0.16303 0.16364 0.17009 0.17375 0.19292 0.20467 0.21120 0.21757 0.22101 0.22160 0.22582 0.23596 0.23726 0.24153 0.24614 0.24867 0.24977 0.25021 0.25537 0.26040 0.26899 0.29483 0.33050 0.33431 0.33481 0.33697 0.33802 0.33857 0.34030 0.34171 0.34476 0.34790 0.34984 0.35027 0.35123 0.35190 0.35298 0.35319 0.35365 0.35376 0.35464 0.35500 0.35540 0.35594 0.35654 0.35805 0.36450 0.38050 0.39275 0.39938 0.40649 0.41472 0.42224 0.42973 0.43159 0.43461 0.45188 0.45441 0.46308 0.46767 0.47224 0.48255 0.48544 0.49206 0.49842 0.54558 0.67731 1.10156 -9.58090182e-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 2.69663 2.60959 2.96838 2.57795 2.04809 2.67758 2.04827 2.67882 2.67506 2.67599 2.69510 2.60922 2.77723 2.59837 2.55968 2.63303 2.63937 2.62733 2.62072 2.04544 2.60970 2.77783 2.62540 2.04506 2.04651 2.96973 2.98934 2.82739 2.82604 1.94244 2.06679 2.08043 2.06439 2.06623 2.08318 2.06561 2.05619 2.05703 2.05553 2.05705 2.05648 2.05584 2.66098 2.04586 2.58690 2.04757 2.04869 2.01871 2.07868 2.18565 2.14571 2.06398 2.07342 2.10050 2.10597 2.07668 2.07712 2.13674 2.06930 2.05885 2.09710 2.12723 2.16531 2.04828 2.06918 2.04290 2.08132 2.15892 2.11473 2.05013 2.18523 2.04781 2.16011 2.01454 2.10853 2.12428 2.08714 2.07176 2.11860 2.03662 2.12796 2.10073 2.09362 2.08883 2.06639 2.11360 2.10319 2.08545 2.15110 2.04615 1.96154 1.97080 1.83317 1.95947 1.86895 1.85909 1.96193 1.87198 2.00995 1.84495 1.90257 1.86214 1.94827 1.86085 2.00073 1.83743 1.89846 1.91053 1.89805 1.89458 1.89116 1.92346 1.92399 1.93174 1.88742 1.90159 1.89233 1.92682 1.92991 1.92482 2.10561 2.10759 2.06999 2.10916 2.07915 2.09488 2.10386 2.07474 2.10459 -0.02087 3.13449 3.10347 -0.02435 0.00907 -3.10081 -3.11407 0.05923 0.36448 -2.74268 -2.79614 0.37989 0.01987 -3.13006 -3.13557 -0.00231 -0.00618 3.12764 -3.13957 -0.00576 -0.00499 3.13973 -3.13911 0.00561 -3.13320 0.00644 0.00065 3.14029 0.00322 3.11274 -3.14156 -0.03203 3.12378 -0.00792 -0.01456 3.13692 -3.10121 0.07029 0.02465 -3.11023 -3.12731 0.02099 0.00399 -3.13845 -3.12702 0.01373 -0.06219 3.08300 0.01251 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0.00007 -0.00007 -0.00003 -0.00012 -0.00006 -0.00001 0.00004 -0.00004 0.00009 -0.00008 0.00005 0.00001 0.00005 0.00005 0.00009 0.00000 -0.00012 -0.00009 -0.00011 -0.00013 -0.00015 -0.00004 -0.00011 0.00001 -0.00006 0.00008 0.00007 0.00003 0.00004 0.00004 0.00005 0.00003 -0.00000 0.00001 -0.00002 -0.00007 -0.00021 -0.00008 -0.00021 -0.00005 0.00002 -0.00002 0.00005 0.00004 0.00004 0.00018 0.00018 -0.00034 -0.00025 -0.00031 -0.00047 -0.00038 -0.00044 0.00002 0.00002 -0.00005 -0.00005 0.00016 0.00016 0.00021 0.00023 0.00023 0.00028 -0.00015 -0.00002 0.00006 -0.00022 -0.00009 -0.00001 0.00023 0.00015 0.00020 0.00012 0.00004 0.00009 0.00013 0.00005 0.00011 -0.00011 -0.00011 -0.00020 0.00006 0.00005 -0.00004 0.00003 0.00003 -0.00007 -0.00000 -0.00003 0.00007 0.00004 0.00003 -0.00003 0.00006 -0.00000 0.00000 0.00003 0.00003 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00003 0.00001 0.00000 0.00003 -0.00001 0.00000 0.00004 -0.00001 -0.00000 0.00001 0.00004 0.00001 0.00000 -0.00000 0.00004 -0.00003 0.00005 -0.00003 -0.00002 -0.00002 0.00001 0.00000 0.00002 -0.00001 0.00002 0.00000 0.00002 -0.00001 -0.00001 -0.00002 -0.00001 0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00002 -0.00005 0.00007 0.00003 -0.00001 -0.00003 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00000 -0.00001 0.00002 -0.00001 -0.00000 0.00000 0.00000 0.00002 0.00001 0.00001 -0.00001 -0.00003 0.00000 0.00002 0.00000 -0.00000 -0.00000 -0.00002 -0.00004 0.00006 0.00002 -0.00002 -0.00000 -0.00001 0.00005 -0.00004 -0.00003 0.00001 0.00002 0.00011 0.00002 -0.00011 -0.00001 0.00000 -0.00003 -0.00001 0.00003 0.00001 0.00001 0.00000 -0.00004 0.00005 0.00006 -0.00006 0.00002 -0.00006 -0.00000 0.00005 0.00007 0.00001 -0.00009 -0.00002 -0.00002 0.00008 -0.00008 0.00004 -0.00001 -0.00000 -0.00003 0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00013 0.00005 0.00006 -0.00002 -0.00003 -0.00005 0.00004 0.00002 -0.00021 -0.00033 -0.00029 -0.00040 -0.00013 -0.00011 -0.00004 -0.00002 0.00001 0.00008 -0.00000 0.00007 0.00008 0.00010 0.00001 0.00004 -0.00008 -0.00004 -0.00000 0.00004 -0.00008 -0.00005 -0.00010 -0.00007 -0.00014 -0.00004 -0.00012 -0.00002 0.00030 0.00028 0.00011 0.00016 0.00001 0.00006 0.00002 -0.00005 0.00012 0.00005 -0.00029 -0.00028 0.00008 0.00007 0.00004 0.00003 -0.00002 -0.00002 0.00003 0.00003 -0.00007 -0.00019 -0.00006 -0.00018 -0.00005 0.00002 -0.00006 0.00002 0.00003 0.00004 0.00016 0.00016 -0.00036 -0.00027 -0.00036 -0.00048 -0.00039 -0.00048 0.00002 0.00002 -0.00005 -0.00006 0.00027 0.00029 0.00027 0.00038 0.00040 0.00037 0.00048 0.00057 0.00057 0.00037 0.00046 0.00046 0.00057 0.00054 0.00056 0.00046 0.00043 0.00045 0.00050 0.00047 0.00049 0.00019 0.00018 0.00012 0.00034 0.00033 0.00028 0.00032 0.00031 0.00026 0.00001 -0.00003 0.00008 0.00004 -0.00002 -0.00006 0.00002 -0.00002 2.69663 2.60962 2.96841 2.57795 2.04809 2.67757 2.04827 2.67882 2.67506 2.67599 2.69511 2.60919 2.77724 2.59837 2.55970 2.63302 2.63937 2.62737 2.62071 2.04544 2.60971 2.77787 2.62542 2.04506 2.04651 2.96977 2.98932 2.82744 2.82601 1.94242 2.06677 2.08044 2.06440 2.06625 2.08317 2.06563 2.05619 2.05705 2.05552 2.05704 2.05647 2.05583 2.66098 2.04586 2.58689 2.04757 2.04869 2.01868 2.07863 2.18572 2.14574 2.06397 2.07339 2.10049 2.10598 2.07669 2.07712 2.13673 2.06931 2.05886 2.09709 2.12723 2.16529 2.04830 2.06917 2.04290 2.08132 2.15892 2.11475 2.05014 2.18523 2.04779 2.16008 2.01454 2.10856 2.12429 2.08713 2.07176 2.11858 2.03658 2.12803 2.10075 2.09360 2.08883 2.06639 2.11365 2.10315 2.08542 2.15111 2.04617 1.96164 1.97083 1.83306 1.95945 1.86895 1.85906 1.96192 1.87201 2.00995 1.84496 1.90257 1.86211 1.94832 1.86091 2.00067 1.83745 1.89840 1.91053 1.89810 1.89465 1.89117 1.92337 1.92397 1.93172 1.88750 1.90151 1.89237 1.92680 1.92991 1.92479 2.10561 2.10760 2.06998 2.10916 2.07915 2.09488 2.10386 2.07474 2.10459 -0.02074 3.13454 3.10354 -0.02437 0.00904 -3.10086 -3.11403 0.05926 0.36427 -2.74300 -2.79643 0.37949 0.01974 -3.13017 -3.13561 -0.00233 -0.00616 3.12772 -3.13958 -0.00569 -0.00491 3.13983 -3.13910 0.00564 -3.13327 0.00641 0.00065 3.14033 0.00315 3.11269 3.14153 -0.03211 3.12364 -0.00797 -0.01468 3.13690 -3.10091 0.07057 0.02477 -3.11008 -3.12730 0.02104 0.00400 -3.13850 -3.12690 0.01378 -0.06248 3.08273 0.01260 -3.13280 -3.13521 0.00258 3.13745 -0.00159 0.00260 -3.13644 3.13155 -0.00789 -0.00654 3.13721 -0.00399 3.14041 3.13507 -0.00371 0.00509 -3.14016 -3.13877 -0.00083 1.98098 -2.06367 -0.04495 -1.15845 1.08008 3.09881 0.00011 -3.13785 3.13890 0.00094 2.71369 -1.54892 0.52050 -0.46019 1.56039 -2.65338 2.63711 -1.64820 0.46878 -0.47088 1.52699 -2.63921 1.14459 -3.04577 -0.94693 -1.09991 0.99291 3.09176 -3.13437 -1.04154 1.05730 3.01481 -1.17362 0.92157 -1.02870 1.06606 -3.12194 1.01169 3.10644 -1.08155 0.00231 -3.14108 -3.13839 0.00141 -0.00467 3.13887 3.13873 -0.00091 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000036 0.000007 0.001726 0.000353 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.597540e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 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 20 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 29 33 44 22 23 24 26 27 28 30 31 32 34 35 36 38 43 39 40 41 1.427 1.3809 1.5708 1.3642 1.0838 1.4169 1.0839 1.4176 1.4156 1.4161 1.4262 1.3807 1.4696 1.375 1.3545 1.3933 1.3967 1.3903 1.3868 1.0824 1.381 1.47 1.3893 1.0822 1.083 1.5715 1.5819 1.4962 1.4955 1.0279 1.0937 1.1009 1.0924 1.0934 1.1024 1.0931 1.0881 1.0885 1.0877 1.0885 1.0882 1.0879 1.4081 1.0826 1.3689 1.0835 1.0841 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 21 14 14 14 29 29 33 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 20 20 20 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 25 29 33 44 33 44 44 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 41 115.6633 119.0999 125.2286 122.94 118.2573 118.7981 120.35 120.6633 118.985 119.0102 122.4264 118.562 117.9632 120.1552 121.8814 124.0629 117.358 118.5551 117.0495 119.2509 123.697 121.1651 117.4639 125.2043 117.3308 123.765 115.4246 120.8101 121.7125 119.5841 118.7033 121.387 116.6895 121.9233 120.363 119.9555 119.6814 118.3955 121.1001 120.5041 119.4874 123.2489 117.2359 112.3878 112.9188 105.0329 112.2691 107.0829 106.5182 112.4103 107.2567 115.1615 105.7079 109.0092 106.693 111.6277 106.6189 114.6333 105.2768 108.7738 109.4651 108.7502 108.5512 108.3554 110.2062 110.2367 110.6806 108.1412 108.953 108.4225 110.3985 110.5758 110.2841 120.6423 120.7563 118.6014 120.846 119.1263 120.0277 120.542 118.874 120.5839 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 12 16 16 16 13 13 17 17 1 1 1 25 25 25 1 1 1 21 21 21 14 14 14 33 33 33 44 44 44 14 14 14 29 29 29 44 44 44 9 9 43 43 37 37 40 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 14 14 15 15 15 15 19 19 19 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 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 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 20 20 16 16 16 16 21 21 21 21 21 21 25 25 25 25 25 25 29 29 29 29 29 29 29 29 29 33 33 33 33 33 33 33 33 33 38 38 38 38 39 39 39 3 7 3 7 5 10 5 10 21 25 21 25 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 44 29 33 44 14 18 14 18 22 23 24 22 23 24 26 27 28 26 27 28 30 31 32 30 31 32 30 31 32 34 35 36 34 35 36 34 35 36 39 40 39 40 4 41 4 -1.196 179.5931 177.8158 -1.3951 0.5196 -177.6632 -178.4233 3.3938 20.8832 -157.1437 -160.2072 21.7659 1.1384 -179.3392 -179.6548 -0.1324 -0.3538 179.2005 -179.8842 -0.3299 -0.2861 179.8931 -179.8578 0.3213 -179.5191 0.3692 0.0372 179.9254 0.1845 178.3471 180.0021 -1.8353 178.9794 -0.4539 -0.8343 179.7324 -177.6864 4.0274 1.4125 -178.2032 -179.1818 1.2025 0.2284 -179.8202 -179.165 0.7865 -3.5635 176.6431 0.7169 -179.5003 -179.6366 0.1462 179.7637 -0.0902 0.1475 -179.7063 179.4288 -0.4409 -0.3712 179.759 -0.2258 179.931 179.6293 -0.2139 0.2896 -179.9202 -179.8475 -0.0573 113.5222 -118.2246 -2.5552 -66.3468 61.9064 177.5757 0.0049 -179.7866 179.8484 0.0569 155.4673 -88.7631 29.807 -26.3885 89.3811 -152.0488 151.0676 -94.4677 26.8268 -27.0008 87.464 -151.2416 65.5472 -174.5409 -54.2872 -63.0468 56.8651 177.1188 -179.6149 -59.703 60.5507 172.7253 -67.2534 52.7952 -58.9597 61.0615 -178.8898 57.9468 177.9681 -61.9833 0.1316 -179.9687 -179.8209 0.0787 -0.2663 179.8474 179.835 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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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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 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 1.10436 0.88475 0.22139 0.22331 0.19462 0.74518 0.52410 0.52447 0.47157 0.48212 0.23576 0.22056 0.30775 0.10948 -0.15525 -0.08209 -0.06265 0.00997 0.00881 0.01112 0.01041 0.01265 1.10446 0.88462 0.22301 0.22080 0.19044 0.75891 0.51148 0.50287 0.46108 0.45600 0.19256 0.26534 0.31435 -0.22294 -0.20615 0.12596 0.02602 0.00637 0.01144 0.01141 0.01644 0.01529 1.10437 0.88467 0.22434 0.22202 0.19622 0.75257 0.51106 0.50824 0.47547 0.46083 0.26844 0.19089 0.29183 0.04194 0.04435 -0.04238 -0.02390 0.00727 0.00964 0.01132 0.01703 0.01200 1.10443 0.88479 0.21943 0.22146 0.19374 0.76414 0.51449 0.51690 0.47700 0.34811 0.22654 0.19404 0.27608 0.09857 -0.04133 -0.02609 -0.03008 0.01193 0.01336 0.01255 0.01977 0.01740 1.10433 0.88481 0.22475 0.21703 0.20107 0.75468 0.52341 0.51043 0.49325 0.37938 0.26334 0.22163 0.30385 -0.17350 -0.02199 -0.06878 -0.06353 0.01160 0.01257 0.01082 0.01561 0.01849 1.10465 0.88447 0.17774 0.24049 0.19572 0.76582 0.44423 0.54152 0.47527 0.44941 0.02006 0.22236 0.25421 0.22849 -0.07023 0.29497 -0.04281 0.01835 0.02531 0.01406 0.03203 0.02578 0.27304 0.48500 0.02761 -0.06168 0.00533 0.01027 0.00926 0.27118 0.49212 0.02784 -0.03918 0.01300 0.00457 0.00743 1.10438 0.88481 0.21606 0.22454 0.19605 0.75672 0.51154 0.51854 0.48377 0.36104 0.20343 0.22495 0.29810 -0.48418 -0.18935 -0.30374 -0.00868 0.01058 0.01292 0.01340 0.02051 0.01640 1.08445 0.90857 0.31038 0.33975 0.32815 0.98149 0.67005 0.71621 0.69921 0.87498 0.48390 0.53906 0.50407 -0.15842 -0.12939 -0.13527 -0.10548 0.00270 0.00238 0.00356 0.00401 0.00262 1.10435 0.88480 0.21932 0.21810 0.20307 0.75622 0.51954 0.51033 0.49404 0.36170 0.23693 0.22054 0.28136 -0.51495 0.07867 -0.18050 -0.13784 0.01191 0.01509 0.01051 0.01742 0.01737 1.10450 0.88458 0.23002 0.21043 0.18695 0.75965 0.52530 0.49500 0.46643 0.41243 0.18807 0.08607 0.15147 0.24111 0.23768 -0.03655 0.03033 0.02390 0.01874 0.02426 0.02748 0.02442 1.10442 0.88465 0.22568 0.21654 0.19548 0.75761 0.51387 0.50199 0.47073 0.44700 0.21128 0.25625 0.26660 0.42017 0.00231 0.13569 0.02804 0.01085 0.01133 0.00820 0.01182 0.01587 1.10436 0.88464 0.22206 0.19540 0.22214 0.74649 0.51140 0.47773 0.52326 0.39878 0.21471 0.12736 0.30382 0.01254 0.03079 0.25699 -0.12525 0.01383 0.01455 0.01346 0.02036 0.02056 1.10439 0.88470 0.22443 0.21717 0.19840 0.75410 0.51320 0.50373 0.47816 0.44845 0.20358 0.24642 0.31728 0.16157 0.04595 0.03438 0.03782 0.00696 0.01103 0.01034 0.01453 0.01555 1.10437 0.88462 0.22373 0.22115 0.19777 0.75365 0.51098 0.50869 0.47455 0.45758 0.26996 0.20874 0.27239 0.22296 0.11741 0.01519 0.02131 0.01073 0.00841 0.01148 0.01455 0.01293 0.27071 0.48785 -0.00118 -0.07031 0.00590 0.00927 0.00977 0.27019 0.48650 0.01507 -0.01808 0.01354 0.00490 0.00714 1.13281 0.85398 0.12545 0.15344 0.17275 0.66248 0.27419 0.33080 0.36557 0.30842 0.05663 0.04155 0.02003 0.05165 -0.02010 0.02038 0.01616 0.02602 0.02264 0.02541 0.02007 0.02228 1.09541 0.89597 0.26374 0.25797 0.26322 0.85777 0.61345 0.60679 0.61405 0.67813 0.41134 0.38124 0.40065 -0.49319 -0.00637 0.04182 -0.00535 0.00572 0.00923 0.00830 0.00674 0.00839 1.10420 0.88491 0.21174 0.21756 0.22323 0.72212 0.50225 0.51560 0.52792 0.52878 0.38326 0.38089 0.34074 0.18712 0.01709 -0.02410 -0.00923 0.00549 0.00595 0.00799 0.00146 0.00958 0.26817 0.47857 0.05015 0.00107 0.01001 0.00768 0.00632 0.26172 0.48029 0.02035 0.00225 0.00890 0.00923 0.00659 0.26896 0.47467 0.06136 0.01245 0.00608 0.00765 0.01040 1.10423 0.88487 0.21738 0.21523 0.21692 0.72457 0.51754 0.50794 0.50984 0.53470 0.37612 0.40088 0.35299 0.17978 -0.05360 0.07706 -0.02995 0.01111 0.00441 0.00324 0.00765 0.00491 0.26802 0.47179 0.03429 -0.00787 0.00582 0.01292 0.00504 0.26372 0.49511 0.04345 0.04755 0.01184 0.00651 0.00678 0.27040 0.48114 0.05954 0.00103 0.00620 0.00570 0.01258 1.10440 0.88478 0.18553 0.23376 0.21644 0.74224 0.46036 0.54964 0.51682 0.53985 0.18424 0.34585 0.28874 0.07696 -0.01176 0.03744 -0.01633 0.00529 0.01717 0.01126 0.01094 0.01043 0.27055 0.46479 -0.00664 -0.00006 0.00795 0.00699 0.00692 0.27001 0.46765 0.00119 -0.00660 0.00529 0.01101 0.00554 0.26935 0.47082 -0.01834 0.00034 0.00350 0.00825 0.01007 1.10440 0.88479 0.23453 0.20656 0.19466 0.74211 0.55098 0.49899 0.47736 0.54219 0.34618 0.25366 0.21680 0.06031 0.02195 0.00333 -0.02972 0.00692 0.01272 0.01820 0.00949 0.00782 0.27001 0.46610 -0.00331 -0.00492 0.00613 0.01130 0.00430 0.27057 0.46485 -0.00265 0.00853 0.00876 0.00515 0.00797 0.26935 0.47068 -0.02266 0.00607 0.01136 0.00419 0.00625 1.10438 0.88468 0.22475 0.22003 0.19662 0.75303 0.51413 0.50405 0.47323 0.45948 0.20516 0.25181 0.31293 0.28019 0.02619 0.01343 0.07329 0.00638 0.01054 0.01047 0.01504 0.01497 1.10443 0.88466 0.22124 0.22138 0.19516 0.75800 0.51045 0.50662 0.46827 0.43684 0.22111 0.26023 0.27061 0.14610 0.11737 0.06136 0.06956 0.01110 0.01106 0.00799 0.01270 0.01648 1.10440 0.88466 0.22041 0.22092 0.19818 0.75630 0.50863 0.50754 0.47306 0.46310 0.27023 0.18809 0.28962 -0.02889 0.07400 -0.02648 0.05873 0.00856 0.01012 0.00987 0.01583 0.01314 0.27153 0.49163 0.00792 -0.07265 0.00818 0.01111 0.00525 0.27107 0.49125 0.02587 -0.01194 0.01315 0.00450 0.00713 0.27116 0.49327 0.02576 0.01911 0.00739 0.01223 0.00575 0.27209 0.49873 0.04267 0.03816 0.00536 0.01074 0.00939 0.25914 0.37107 0.00217 -0.18747 0.01599 0.01146 0.01446 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 -0.002380 0.130240 -0.168216 -0.017251 0.176753 -0.301915 0.251158 0.223034 0.928206 0.073003 0.672028 -0.292278 -0.696371 -0.189971 -0.432149 -0.523155 0.287980 0.220746 0.317378 0.084972 -0.744567 0.178032 0.210678 0.158435 -0.767842 0.210000 0.125034 0.163419 -0.394056 0.249496 0.245932 0.256011 -0.364227 0.250388 0.236831 0.254762 -0.554752 -0.512708 -0.220022 0.277023 0.198970 0.165325 0.122848 0.513180 1.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 76 77 78 79 80 81 82 83 84 85 O O O O O V V V V V -0.432307 -0.404344 -0.391765 -0.373922 -0.319164 -0.057266 -0.033540 -0.018307 -0.005911 0.000569 1.286874 1.209374 1.331048 1.150000 1.392585 1.299979 1.171903 1.386682 0.233449 1.398249 9.253859251014D+02 -25.3774 12.6986 -6.1289 29.0315 40.1891 -73.7367 -113.7182 -53.6665 44.8742 -25.6148 89.2777 -24.6481 -64.6296 -53.6665 44.8742 -25.6148 98.2518 -880.8272 93.6845 242.8342 -23.6716 -224.8570 307.3226 -341.9517 -96.9864 140.1060 -4183.3063 -8559.5733 -2157.5792 863.0254 537.5432 2636.5459 205.2424 -939.7215 933.0127 -2610.6164 -1664.3718 -1800.1283 -389.9718 214.4761 756.0790 0 -929.3773597 3.423E-9 9.794E-6 66.3757631,-18.3252737,-48.0504895,-39.8997163,33.3628317,-19.0440078 C01 [X(C20H21B1N1O1)] -3.87353 -0.7408394 -1.680775 -0.000016455 0.000008443 -0.000002279 -0.000005793 -0.000005037 0.000003295 -0.000000942 -0.000009827 0.000005705 -0.000003365 -0.000005511 0.000010341 0.000002108 -0.000007442 0.000005507 0.000002011 0.000001637 -0.000000729 -0.000005938 -0.000008180 0.000001298 -0.000004588 -0.000010682 0.000010192 0.000007022 0.000001116 0.000005545 0.000007692 0.000009255 0.000012474 0.000009306 -0.000003325 0.000005795 0.000004766 0.000017039 -0.000014260 0.000005235 0.000003713 -0.000001046 0.000001867 0.000009746 -0.000002381 0.000011112 0.000009895 0.000004633 0.000005751 0.000005949 -0.000002027 0.000015497 0.000007336 -0.000002283 0.000017608 0.000015576 -0.000006593 0.000005716 -0.000035954 0.000002966 -0.000002036 -0.000011519 -0.000013377 -0.000015403 0.000006168 0.000005783 -0.000010763 -0.000005569 -0.000006115 -0.000009800 -0.000007409 -0.000003338 -0.000010910 -0.000010545 -0.000001573 -0.000033613 0.000009348 0.000005115 -0.000006909 -0.000003725 -0.000011838 -0.000002192 -0.000005229 -0.000016075 -0.000000581 -0.000003439 -0.000006839 0.000004849 0.000001113 0.000000112 -0.000011681 0.000004593 -0.000001261 -0.000010548 0.000002933 0.000003347 -0.000006773 0.000006324 -0.000012995 0.000002678 0.000002522 0.000015689 0.000002277 0.000015811 -0.000022799 0.000008056 0.000014791 -0.000003583 -0.000001153 0.000004360 -0.000007478 0.000001421 -0.000002608 0.000010114 0.000009906 -0.000006887 0.000013618 0.000001525 -0.000005425 0.000009098 0.000007491 -0.000007044 0.000014819 0.000001691 -0.000011105 0.000013453 0.000009724 0.000003445 0.000006207 0.000012252 -0.000003175 0.000008269 0.000001879 0.000008521 -0.000034505 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:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.4/rA:44nC3C3C3C3C3C3HHC3OC3C3C3C3C3C3HHBN4CHHHCHHHCHHHCHHHC3C3C3HHHHH/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;s20;/rC:-2.0936,1.6229,1.159;-.8166,1.7555,1.7821;.0186,2.8077,1.5453;-.3717,3.8478,.6659;-1.6375,3.7735,.0321;-2.4532,2.6493,.3081;-.495,.9766,2.4637;.9858,2.866,2.0312;-2.056,4.808,-.8559;-3.7027,2.5813,-.2755;-3.3709,4.6504,-1.4932;-4.1163,3.5219,-1.1581;-3.9307,5.5383,-2.4146;-5.3648,3.2983,-1.7275;-5.179,5.3153,-2.9761;-5.911,4.1851,-2.6343;-5.5861,6.0229,-3.6866;-6.8845,4.0069,-3.074;-2.9606,.3476,1.4577;-6.07,2.0768,-1.3135;-2.6791,-.4927,2.7555;-3.5552,-1.0592,3.0836;-1.917,-1.2446,2.4988;-2.2861,.0764,3.6011;-4.0944,-.1771,.4873;-4.2225,-1.2601,.5655;-5.0426,.2543,.8479;-3.9515,.0852,-.5642;-7.3126,2.3724,-.5344;-8.0231,2.8758,-1.1869;-7.73,1.4323,-.1782;-7.0479,3.0164,.3013;-6.3232,1.1373,-2.4492;-6.7267,.2125,-2.0405;-7.0369,1.5931,-3.1326;-5.3799,.9509,-2.958;-1.2227,5.8784,-1.0807;.0329,5.9557,-.448;.4528,4.9677,.4014;.6697,6.8105,-.6424;1.4214,5.0303,.8844;-3.381,6.4245,-2.7046;-1.5171,6.6787,-1.7477;-5.4212,1.5972,-.6766; Gaussian 16 GINC-IRENE4393 PENASFRA me_Bbenzoxanthene_prot 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:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.4/rA:44nC3C3C3C3C3C3HHC3OC3C3C3C3C3C3HHBN4CHHHCHHHCHHHCHHHC3C3C3HHHHH/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;s20;/rC:-2.0936,1.6229,1.159;-.8166,1.7555,1.7821;.0186,2.8077,1.5453;-.3717,3.8478,.6659;-1.6375,3.7735,.0321;-2.4532,2.6493,.3081;-.495,.9766,2.4637;.9858,2.866,2.0312;-2.056,4.808,-.8559;-3.7027,2.5813,-.2755;-3.3709,4.6504,-1.4932;-4.1163,3.5219,-1.1581;-3.9307,5.5383,-2.4146;-5.3648,3.2983,-1.7275;-5.179,5.3153,-2.9761;-5.911,4.1851,-2.6343;-5.5861,6.0229,-3.6866;-6.8845,4.0069,-3.074;-2.9606,.3476,1.4577;-6.07,2.0768,-1.3135;-2.6791,-.4927,2.7555;-3.5552,-1.0592,3.0836;-1.917,-1.2446,2.4988;-2.2861,.0764,3.6011;-4.0944,-.1771,.4873;-4.2225,-1.2601,.5655;-5.0426,.2543,.8479;-3.9515,.0852,-.5642;-7.3126,2.3724,-.5344;-8.0231,2.8758,-1.1869;-7.73,1.4323,-.1782;-7.0479,3.0164,.3013;-6.3232,1.1373,-2.4492;-6.7267,.2125,-2.0405;-7.0369,1.5931,-3.1326;-5.3799,.9509,-2.958;-1.2227,5.8784,-1.0807;.0329,5.9557,-.448;.4528,4.9677,.4014;.6697,6.8105,-.6424;1.4214,5.0303,.8844;-3.381,6.4245,-2.7046;-1.5171,6.6787,-1.7477;-5.4212,1.5972,-.6766; me_Bbenzoxanthene_prot 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 20 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 29 33 44 22 23 24 26 27 28 30 31 32 34 35 36 38 43 39 40 41 1.427 1.3809 1.5708 1.3642 1.0838 1.4169 1.0839 1.4176 1.4156 1.4161 1.4262 1.3807 1.4696 1.375 1.3545 1.3933 1.3967 1.3903 1.3868 1.0824 1.381 1.47 1.3893 1.0822 1.083 1.5715 1.5819 1.4962 1.4955 1.0279 1.0937 1.1009 1.0924 1.0934 1.1024 1.0931 1.0881 1.0885 1.0877 1.0885 1.0882 1.0879 1.4081 1.0826 1.3689 1.0835 1.0841 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 21 14 14 14 29 29 33 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 20 20 20 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 25 29 33 44 33 44 44 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 41 115.6633 119.0999 125.2286 122.94 118.2573 118.7981 120.35 120.6633 118.985 119.0102 122.4264 118.562 117.9632 120.1552 121.8814 124.0629 117.358 118.5551 117.0495 119.2509 123.697 121.1651 117.4639 125.2043 117.3308 123.765 115.4246 120.8101 121.7125 119.5841 118.7033 121.387 116.6895 121.9233 120.363 119.9555 119.6814 118.3955 121.1001 120.5041 119.4874 123.2489 117.2359 112.3878 112.9188 105.0329 112.2691 107.0829 106.5182 112.4103 107.2567 115.1615 105.7079 109.0092 106.693 111.6277 106.6189 114.6333 105.2768 108.7738 109.4651 108.7502 108.5512 108.3554 110.2062 110.2367 110.6806 108.1412 108.953 108.4225 110.3985 110.5758 110.2841 120.6423 120.7563 118.6014 120.846 119.1263 120.0277 120.542 118.874 120.5839 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 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 12 16 16 16 13 13 17 17 1 1 1 25 25 25 1 1 1 21 21 21 14 14 14 33 33 33 44 44 44 14 14 14 29 29 29 44 44 44 9 9 43 43 37 37 40 40 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 14 14 15 15 15 15 19 19 19 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 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 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 20 20 16 16 16 16 21 21 21 21 21 21 25 25 25 25 25 25 29 29 29 29 29 29 29 29 29 33 33 33 33 33 33 33 33 33 38 38 38 38 39 39 39 39 3 7 3 7 5 10 5 10 21 25 21 25 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 44 29 33 44 14 18 14 18 22 23 24 22 23 24 26 27 28 26 27 28 30 31 32 30 31 32 30 31 32 34 35 36 34 35 36 34 35 36 39 40 39 40 4 41 4 41 -1.196 179.5931 177.8158 -1.3951 0.5196 -177.6632 -178.4233 3.3938 20.8832 -157.1437 -160.2072 21.7659 1.1384 -179.3392 -179.6548 -0.1324 -0.3538 179.2005 -179.8842 -0.3299 -0.2861 179.8931 -179.8578 0.3213 -179.5191 0.3692 0.0372 179.9254 0.1845 178.3471 -179.9979 -1.8353 178.9794 -0.4539 -0.8343 179.7324 -177.6864 4.0274 1.4125 -178.2032 -179.1818 1.2025 0.2284 -179.8202 -179.165 0.7865 -3.5635 176.6431 0.7169 -179.5003 -179.6366 0.1462 179.7637 -0.0902 0.1475 -179.7063 179.4288 -0.4409 -0.3712 179.759 -0.2258 179.931 179.6293 -0.2139 0.2896 -179.9202 -179.8475 -0.0573 113.5222 -118.2246 -2.5552 -66.3468 61.9064 177.5757 0.0049 -179.7866 179.8484 0.0569 155.4673 -88.7631 29.807 -26.3885 89.3811 -152.0488 151.0676 -94.4677 26.8268 -27.0008 87.464 -151.2416 65.5472 -174.5409 -54.2872 -63.0468 56.8651 177.1188 -179.6149 -59.703 60.5507 172.7253 -67.2534 52.7952 -58.9597 61.0615 -178.8898 57.9468 177.9681 -61.9833 0.1316 -179.9687 -179.8209 0.0787 -0.2663 179.8474 179.835 -0.0513 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00140 0.00236 0.00291 0.00378 0.00470 0.01005 0.01138 0.01208 0.01476 0.01507 0.01689 0.01734 0.01794 0.01837 0.01902 0.01952 0.02013 0.02116 0.02182 0.02205 0.02365 0.02417 0.02472 0.02504 0.02575 0.02666 0.02738 0.02855 0.03128 0.03628 0.04000 0.04224 0.04479 0.04756 0.04787 0.04942 0.05075 0.05133 0.05383 0.05514 0.05850 0.07750 0.09984 0.10812 0.10972 0.11205 0.11345 0.11418 0.11653 0.11820 0.12064 0.12277 0.12359 0.12467 0.12703 0.12800 0.13125 0.13907 0.14941 0.15363 0.16452 0.17273 0.17393 0.17657 0.18253 0.18782 0.18999 0.19152 0.19276 0.19438 0.19992 0.20187 0.20278 0.20500 0.21120 0.21585 0.22580 0.24093 0.24964 0.26048 0.26706 0.27972 0.28495 0.30130 0.31800 0.32268 0.32623 0.32652 0.32822 0.33685 0.34082 0.34195 0.34392 0.34573 0.34728 0.35137 0.35282 0.35402 0.35483 0.35641 0.35666 0.35858 0.36227 0.36319 0.36427 0.36440 0.36528 0.36711 0.37057 0.37246 0.37898 0.39906 0.40265 0.40963 0.41629 0.43413 0.44471 0.46023 0.46988 0.48197 0.50409 0.51158 0.51581 0.52250 0.60561 1.04513 Angle between quadratic step and forces= 75.22 degrees. 1 2 0.00098284 0.00000062 0.00000035 0.00000003 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 2.69663 2.60959 2.96838 2.57795 2.04809 2.67758 2.04827 2.67882 2.67506 2.67599 2.69510 2.60922 2.77723 2.59837 2.55968 2.63303 2.63937 2.62733 2.62072 2.04544 2.60970 2.77783 2.62540 2.04506 2.04651 2.96973 2.98934 2.82739 2.82604 1.94244 2.06679 2.08043 2.06439 2.06623 2.08318 2.06561 2.05619 2.05703 2.05553 2.05705 2.05648 2.05584 2.66098 2.04586 2.58690 2.04757 2.04869 2.01871 2.07868 2.18565 2.14571 2.06398 2.07342 2.10050 2.10597 2.07668 2.07712 2.13674 2.06930 2.05885 2.09710 2.12723 2.16531 2.04828 2.06918 2.04290 2.08132 2.15892 2.11473 2.05013 2.18523 2.04781 2.16011 2.01454 2.10853 2.12428 2.08714 2.07176 2.11860 2.03662 2.12796 2.10073 2.09362 2.08883 2.06639 2.11360 2.10319 2.08545 2.15110 2.04615 1.96154 1.97080 1.83317 1.95947 1.86895 1.85909 1.96193 1.87198 2.00995 1.84495 1.90257 1.86214 1.94827 1.86085 2.00073 1.83743 1.89846 1.91053 1.89805 1.89458 1.89116 1.92346 1.92399 1.93174 1.88742 1.90159 1.89233 1.92682 1.92991 1.92482 2.10561 2.10759 2.06999 2.10916 2.07915 2.09488 2.10386 2.07474 2.10459 -0.02087 3.13449 3.10347 -0.02435 0.00907 -3.10081 -3.11407 0.05923 0.36448 -2.74268 -2.79614 0.37989 0.01987 -3.13006 -3.13557 -0.00231 -0.00618 3.12764 -3.13957 -0.00576 -0.00499 3.13973 -3.13911 0.00561 -3.13320 0.00644 0.00065 3.14029 0.00322 3.11274 -3.14156 -0.03203 3.12378 -0.00792 -0.01456 3.13692 -3.10121 0.07029 0.02465 -3.11023 -3.12731 0.02099 0.00399 -3.13845 -3.12702 0.01373 -0.06219 3.08300 0.01251 -3.13287 -3.13525 0.00255 3.13747 -0.00157 0.00257 -3.13647 3.13162 -0.00770 -0.00648 3.13739 -0.00394 3.14039 3.13512 -0.00373 0.00505 -3.14020 -3.13893 -0.00100 1.98134 -2.06341 -0.04460 -1.15797 1.08047 3.09928 0.00009 -3.13787 3.13895 0.00099 2.71342 -1.54921 0.52023 -0.46057 1.55999 -2.65375 2.63663 -1.64877 0.46822 -0.47125 1.52653 -2.63966 1.14401 -3.04631 -0.94749 -1.10037 0.99248 3.09131 -3.13487 -1.04201 1.05681 3.01463 -1.17379 0.92145 -1.02904 1.06572 -3.12222 1.01136 3.10613 -1.08181 0.00230 -3.14105 -3.13847 0.00137 -0.00465 3.13893 3.13871 -0.00090 0.00000 0.00001 0.00003 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00002 0.00003 -0.00001 -0.00002 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00003 0.00004 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00002 0.00003 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00000 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0.00000 0.00001 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00007 0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00003 0.00001 -0.00002 0.00002 -0.00000 0.00004 -0.00002 0.00001 0.00004 -0.00001 -0.00000 0.00000 0.00008 0.00003 0.00000 -0.00002 -0.00003 0.00008 0.00007 -0.00012 -0.00004 -0.00001 0.00001 -0.00001 0.00001 -0.00005 0.00006 0.00002 0.00005 -0.00002 -0.00003 -0.00003 -0.00000 0.00002 -0.00000 -0.00001 -0.00000 0.00000 -0.00003 -0.00003 0.00005 0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00000 0.00002 -0.00002 0.00003 -0.00002 -0.00001 -0.00001 -0.00002 0.00002 0.00000 0.00002 0.00003 -0.00005 -0.00006 -0.00002 0.00008 -0.00001 0.00001 0.00000 -0.00006 -0.00012 0.00018 0.00005 -0.00004 -0.00001 -0.00002 0.00009 -0.00007 -0.00002 -0.00015 0.00017 0.00001 0.00018 -0.00021 0.00005 0.00004 -0.00011 0.00003 -0.00002 0.00000 -0.00003 0.00003 -0.00002 0.00008 0.00002 -0.00008 0.00008 -0.00008 -0.00001 0.00004 0.00023 -0.00002 -0.00008 -0.00010 -0.00006 0.00005 0.00002 0.00005 -0.00002 -0.00006 -0.00003 -0.00000 0.00002 -0.00002 0.00001 -0.00000 -0.00001 -0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00030 -0.00028 0.00028 0.00044 0.00059 0.00074 0.00043 0.00034 0.00012 0.00003 -0.00017 -0.00009 -0.00018 -0.00011 0.00009 0.00017 0.00002 0.00010 0.00016 0.00027 0.00008 0.00020 -0.00017 -0.00011 -0.00009 -0.00004 -0.00036 -0.00051 -0.00047 -0.00063 -0.00037 -0.00016 -0.00025 -0.00004 0.00120 0.00134 0.00046 0.00054 0.00024 0.00032 0.00002 -0.00010 0.00025 0.00013 -0.00118 -0.00107 0.00023 0.00012 0.00016 0.00005 -0.00003 -0.00007 0.00005 0.00002 -0.00023 -0.00010 -0.00013 0.00000 -0.00007 0.00002 -0.00004 0.00006 0.00011 0.00013 -0.00003 -0.00001 -0.00170 -0.00146 -0.00163 -0.00156 -0.00132 -0.00149 -0.00001 -0.00003 -0.00011 -0.00013 -0.00010 -0.00012 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1.97964 -2.06487 -0.04623 -1.15953 1.07915 3.09779 0.00007 -3.13790 3.13884 0.00087 2.71332 -1.54933 0.52007 -0.46059 1.55995 -2.65383 2.63706 -1.64819 0.46875 -0.47091 1.52703 -2.63921 1.14532 -3.04494 -0.94606 -1.09937 0.99355 3.09243 -3.13379 -1.04086 1.05801 3.01503 -1.17337 0.92187 -1.02842 1.06636 -3.12158 1.01200 3.10678 -1.08116 0.00238 -3.14103 -3.13826 0.00151 -0.00470 3.13882 3.13873 -0.00093 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000036 0.000007 0.005703 0.000983 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -9.557257e-08 0.000000 1.426994 0.000000 2.452429 1.364194 0.000000 2.856288 2.412889 1.416916 0.000000 2.470384 2.794396 2.442404 1.417571 0.000000 1.380934 2.377002 2.768758 2.428437 1.416072 0.000000 2.162256 1.083805 2.111903 3.389882 3.878190 3.358478 0.000000 3.433406 2.131678 1.083897 2.161229 3.420759 3.852649 2.439131 0.000000 3.769114 4.220570 3.751172 2.464692 1.426185 2.484471 5.304356 4.621629 0.000000 2.359209 3.639408 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5.255878 5.337195 4.394706 3.095214 4.680854 6.232612 5.097342 2.525082 4.694835 3.491562 5.758577 3.697927 5.888850 4.993434 6.904892 5.502920 2.266852 3.002672 3.601835 3.843622 3.910172 4.485916 1.093073 1.777534 1.792513 0.000000 5.537893 6.924216 7.632979 7.196820 5.872886 4.939670 7.577432 8.699988 5.802360 3.625199 4.652504 3.453554 4.999559 2.464694 4.378942 3.108037 5.122790 3.050339 5.196968 1.496189 6.364131 6.243771 7.169120 6.902207 4.230962 4.894354 3.398574 4.065689 0.000000 6.498698 7.874250 8.493534 7.932374 6.562633 5.771510 8.579461 9.566469 6.280901 4.425304 4.988649 3.960044 5.034347 2.745455 4.152348 2.875819 4.700196 2.477322 6.246176 2.114031 7.446345 7.326944 8.236928 7.979695 5.249561 5.884040 4.460509 4.975289 1.088089 0.000000 5.796005 7.193145 8.056261 7.790485 6.530185 5.437067 7.715733 9.105021 6.636900 4.189084 5.575578 4.287838 6.024580 3.387664 5.423461 4.113271 6.162667 3.966027 5.157468 2.111827 6.150091 5.854563 6.937070 6.764430 4.031194 4.483873 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9.625428 6.350442 4.500724 5.047219 4.018578 5.072350 2.770896 4.163059 2.869508 4.694054 2.419291 6.264051 2.116102 7.616501 7.602573 8.122762 8.379376 4.989567 5.453321 4.649108 4.288429 2.726538 2.530484 3.038885 3.717204 1.088244 1.787452 0.000000 5.310556 6.628715 7.271365 6.826983 5.560009 4.702944 7.297853 8.311571 5.508615 3.559140 4.457437 3.383317 4.841542 2.650443 4.369131 3.293489 5.128215 3.408353 5.071025 2.109094 6.482475 6.623570 6.825601 7.304707 3.846416 4.317833 3.883802 2.918941 3.410316 3.718681 3.671797 4.203772 1.087904 1.789092 1.785685 0.000000 4.887095 5.035765 4.226801 2.810301 2.416825 3.724203 6.092578 4.861675 1.374996 4.203485 2.508527 3.732505 3.037775 4.922609 4.422874 5.221233 5.084394 6.287450 6.328756 6.164636 7.578102 8.420908 8.001963 7.530793 6.882851 7.916244 7.066866 6.424491 7.048194 7.434561 7.932614 6.635756 7.096919 7.957211 7.508577 6.714717 0.000000 5.086960 4.830823 3.726008 2.418125 2.789767 4.205289 5.792026 4.074388 2.418074 5.036942 3.792345 4.862411 4.444288 6.150925 5.827967 6.576106 6.485870 7.651444 6.636508 7.282891 7.694049 8.634516 8.020562 7.505911 7.451168 8.438199 7.742414 7.095876 8.173354 8.656298 8.988641 7.703112 8.223271 9.011783 8.730477 7.787632 1.408129 0.000000 4.271510 3.719731 2.482452 1.415583 2.435614 3.718726 4.591304 2.712461 2.810837 4.839608 4.279163 5.039778 5.241280 6.415935 6.576191 7.094163 7.368487 8.175524 5.840620 7.338001 6.720597 7.718933 6.971921 6.454811 6.866846 7.789186 7.253612 6.646020 8.240987 8.873639 8.932723 7.751017 8.289358 8.951032 8.942807 7.838513 2.415263 1.368926 0.000000 6.147500 5.800073 4.607847 3.401966 3.873206 5.288806 6.711068 4.775703 3.388956 6.094133 4.660048 5.829764 5.091417 7.065978 6.472153 7.359774 7.001622 8.416601 7.704452 8.263300 8.723323 9.678053 9.024551 8.490699 8.532229 9.514590 8.822369 8.160348 9.133745 9.557393 9.984717 8.651379 9.184282 10.009736 9.633997 8.734733 2.154558 1.083525 2.128966 0.000000 4.903185 4.066914 2.710117 2.159011 3.415152 4.584149 4.753899 2.487869 3.894956 5.796550 5.363165 6.092072 6.307653 7.474942 7.651813 8.176835 8.425251 9.257731 6.438883 8.347221 7.128756 8.166140 7.288774 6.757807 7.596005 8.457264 8.037105 7.444541 9.239119 9.906186 9.890560 8.724959 9.287004 9.907508 9.974685 8.812761 3.401785 2.135294 1.084121 2.462747 0.000000 6.296088 6.964679 6.534588 5.201485 4.190171 4.918261 8.044892 7.359350 2.790416 4.557873 2.148275 3.370075 1.082401 3.829307 2.129968 3.379499 2.447079 4.272705 7.377696 5.298007 8.840426 9.462560 9.382648 9.014416 7.367375 8.393797 7.311111 6.715202 6.048713 6.037098 7.086508 5.839283 6.056154 7.086860 6.073804 5.832741 2.755654 4.119083 5.144727 4.561773 6.155319 0.000000 5.860229 6.098227 5.309136 3.892428 3.409189 4.619355 7.161999 5.922948 2.141304 4.871620 2.759565 4.131410 2.751469 5.121752 4.095998 5.129399 4.554825 6.140594 7.241612 6.488082 8.547369 9.347207 8.998389 8.531786 7.657619 8.700284 7.774216 7.127494 7.321482 7.556806 8.281769 6.942660 7.368741 8.308853 7.632116 7.013871 1.082621 2.148131 3.380371 2.453789 4.275491 2.110551 0.000000 3.800461 5.222297 5.999532 5.689055 4.422076 3.299315 5.874909 7.070478 4.654666 2.020542 3.767324 2.374703 4.557933 2.000294 4.378461 3.281720 5.354794 3.700774 3.488727 1.027897 4.864790 4.967688 5.517121 5.517313 2.502636 3.338314 2.066584 2.111626 2.049074 2.943662 2.367704 2.369875 2.041356 2.341340 2.939810 2.371569 6.009915 6.985396 6.857624 8.017395 7.813124 5.619450 6.496984 0.000000 0.3386603 0.2606994 0.1529149 1 -929.377359735 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= 4.50D-14 1.00D-09 XBig12= 1.58D+02 6.12D+00. AX will form 43 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 4.50D-14 1.00D-09 XBig12= 1.49D+01 4.43D-01. 132 vectors produced by pass 2 Test12= 4.50D-14 1.00D-09 XBig12= 4.49D-01 1.55D-01. 132 vectors produced by pass 3 Test12= 4.50D-14 1.00D-09 XBig12= 5.17D-03 9.88D-03. 132 vectors produced by pass 4 Test12= 4.50D-14 1.00D-09 XBig12= 4.50D-05 4.95D-04. 132 vectors produced by pass 5 Test12= 4.50D-14 1.00D-09 XBig12= 3.35D-07 3.46D-05. 132 vectors produced by pass 6 Test12= 4.50D-14 1.00D-09 XBig12= 2.50D-09 3.59D-06. 60 vectors produced by pass 7 Test12= 4.50D-14 1.00D-09 XBig12= 1.63D-11 2.85D-07. 4 vectors produced by pass 8 Test12= 4.50D-14 1.00D-09 XBig12= 1.02D-13 2.30D-08. 3 vectors produced by pass 9 Test12= 4.50D-14 1.00D-09 XBig12= 6.14D-16 1.90D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 991 with 135 vectors. Isotropic polarizability for W= 0.000000 302.90 Bohr**3. 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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 1.10436 0.88475 0.22139 0.22331 0.19462 0.74518 0.52410 0.52447 0.47157 0.48212 0.23576 0.22056 0.30775 0.10948 -0.15525 -0.08209 -0.06265 0.00997 0.00881 0.01112 0.01041 0.01265 1.10446 0.88462 0.22301 0.22080 0.19044 0.75891 0.51148 0.50287 0.46108 0.45600 0.19256 0.26534 0.31435 -0.22294 -0.20615 0.12596 0.02602 0.00637 0.01144 0.01141 0.01644 0.01529 1.10437 0.88467 0.22434 0.22202 0.19622 0.75257 0.51106 0.50824 0.47547 0.46083 0.26844 0.19089 0.29183 0.04194 0.04435 -0.04238 -0.02390 0.00727 0.00964 0.01132 0.01703 0.01200 1.10443 0.88479 0.21943 0.22146 0.19374 0.76414 0.51449 0.51690 0.47700 0.34811 0.22654 0.19404 0.27608 0.09857 -0.04133 -0.02609 -0.03008 0.01193 0.01336 0.01255 0.01977 0.01740 1.10433 0.88481 0.22475 0.21703 0.20107 0.75468 0.52341 0.51043 0.49325 0.37938 0.26334 0.22163 0.30385 -0.17350 -0.02199 -0.06878 -0.06353 0.01160 0.01257 0.01082 0.01561 0.01849 1.10465 0.88447 0.17774 0.24049 0.19572 0.76582 0.44423 0.54152 0.47527 0.44941 0.02006 0.22236 0.25421 0.22849 -0.07023 0.29497 -0.04281 0.01835 0.02531 0.01406 0.03203 0.02578 0.27304 0.48500 0.02761 -0.06168 0.00533 0.01027 0.00926 0.27118 0.49212 0.02784 -0.03918 0.01300 0.00457 0.00743 1.10438 0.88481 0.21606 0.22454 0.19605 0.75672 0.51154 0.51854 0.48377 0.36104 0.20343 0.22495 0.29810 -0.48418 -0.18935 -0.30374 -0.00868 0.01058 0.01292 0.01340 0.02051 0.01640 1.08445 0.90857 0.31038 0.33975 0.32815 0.98149 0.67005 0.71621 0.69921 0.87498 0.48390 0.53906 0.50407 -0.15842 -0.12939 -0.13527 -0.10548 0.00270 0.00238 0.00356 0.00401 0.00262 1.10435 0.88480 0.21932 0.21810 0.20307 0.75622 0.51954 0.51033 0.49404 0.36170 0.23693 0.22054 0.28136 -0.51495 0.07867 -0.18050 -0.13784 0.01191 0.01509 0.01051 0.01742 0.01737 1.10450 0.88458 0.23002 0.21043 0.18695 0.75965 0.52530 0.49500 0.46643 0.41243 0.18807 0.08607 0.15147 0.24111 0.23768 -0.03655 0.03033 0.02390 0.01874 0.02426 0.02748 0.02442 1.10442 0.88465 0.22568 0.21654 0.19548 0.75761 0.51387 0.50199 0.47073 0.44700 0.21128 0.25625 0.26660 0.42017 0.00231 0.13569 0.02804 0.01085 0.01133 0.00820 0.01182 0.01587 1.10436 0.88464 0.22206 0.19540 0.22214 0.74649 0.51140 0.47773 0.52326 0.39878 0.21471 0.12736 0.30382 0.01254 0.03079 0.25699 -0.12525 0.01383 0.01455 0.01346 0.02036 0.02056 1.10439 0.88470 0.22443 0.21717 0.19840 0.75410 0.51320 0.50373 0.47816 0.44845 0.20358 0.24642 0.31728 0.16157 0.04595 0.03438 0.03782 0.00696 0.01103 0.01034 0.01453 0.01555 1.10437 0.88462 0.22373 0.22115 0.19777 0.75365 0.51098 0.50869 0.47455 0.45758 0.26996 0.20874 0.27239 0.22296 0.11741 0.01519 0.02131 0.01073 0.00841 0.01148 0.01455 0.01293 0.27071 0.48785 -0.00118 -0.07031 0.00590 0.00927 0.00977 0.27019 0.48650 0.01507 -0.01808 0.01354 0.00490 0.00714 1.13281 0.85398 0.12545 0.15344 0.17275 0.66248 0.27419 0.33080 0.36557 0.30842 0.05663 0.04155 0.02003 0.05165 -0.02010 0.02038 0.01616 0.02602 0.02264 0.02541 0.02007 0.02228 1.09541 0.89597 0.26374 0.25797 0.26322 0.85777 0.61345 0.60679 0.61405 0.67813 0.41134 0.38124 0.40065 -0.49319 -0.00637 0.04182 -0.00535 0.00572 0.00923 0.00830 0.00674 0.00839 1.10420 0.88491 0.21174 0.21756 0.22323 0.72212 0.50225 0.51560 0.52792 0.52878 0.38326 0.38089 0.34074 0.18712 0.01709 -0.02410 -0.00923 0.00549 0.00595 0.00799 0.00146 0.00958 0.26817 0.47857 0.05015 0.00107 0.01001 0.00768 0.00632 0.26172 0.48029 0.02035 0.00225 0.00890 0.00923 0.00659 0.26896 0.47467 0.06136 0.01245 0.00608 0.00765 0.01040 1.10423 0.88487 0.21738 0.21523 0.21692 0.72457 0.51754 0.50794 0.50984 0.53470 0.37612 0.40088 0.35299 0.17978 -0.05360 0.07706 -0.02995 0.01111 0.00441 0.00324 0.00765 0.00491 0.26802 0.47179 0.03429 -0.00787 0.00582 0.01292 0.00504 0.26372 0.49511 0.04345 0.04755 0.01184 0.00651 0.00678 0.27040 0.48114 0.05954 0.00103 0.00620 0.00570 0.01258 1.10440 0.88478 0.18553 0.23376 0.21644 0.74224 0.46036 0.54964 0.51682 0.53985 0.18424 0.34585 0.28874 0.07696 -0.01176 0.03744 -0.01633 0.00529 0.01717 0.01126 0.01094 0.01043 0.27055 0.46479 -0.00664 -0.00006 0.00795 0.00699 0.00692 0.27001 0.46765 0.00119 -0.00660 0.00529 0.01101 0.00554 0.26935 0.47082 -0.01834 0.00034 0.00350 0.00825 0.01007 1.10440 0.88479 0.23453 0.20656 0.19466 0.74211 0.55098 0.49899 0.47736 0.54219 0.34618 0.25366 0.21680 0.06031 0.02195 0.00333 -0.02972 0.00692 0.01272 0.01820 0.00949 0.00782 0.27001 0.46610 -0.00331 -0.00492 0.00613 0.01130 0.00430 0.27057 0.46485 -0.00265 0.00853 0.00876 0.00515 0.00797 0.26935 0.47068 -0.02266 0.00607 0.01136 0.00419 0.00625 1.10438 0.88468 0.22475 0.22003 0.19662 0.75303 0.51413 0.50405 0.47323 0.45948 0.20516 0.25181 0.31293 0.28019 0.02619 0.01343 0.07329 0.00638 0.01054 0.01047 0.01504 0.01497 1.10443 0.88466 0.22124 0.22138 0.19516 0.75800 0.51045 0.50662 0.46827 0.43684 0.22111 0.26023 0.27061 0.14610 0.11737 0.06136 0.06956 0.01110 0.01106 0.00799 0.01270 0.01648 1.10440 0.88466 0.22041 0.22092 0.19818 0.75630 0.50863 0.50754 0.47306 0.46310 0.27023 0.18809 0.28962 -0.02889 0.07400 -0.02648 0.05873 0.00856 0.01012 0.00987 0.01583 0.01314 0.27153 0.49163 0.00792 -0.07265 0.00818 0.01111 0.00525 0.27107 0.49125 0.02587 -0.01194 0.01315 0.00450 0.00713 0.27116 0.49327 0.02576 0.01911 0.00739 0.01223 0.00575 0.27209 0.49873 0.04267 0.03816 0.00536 0.01074 0.00939 0.25914 0.37107 0.00217 -0.18747 0.01599 0.01146 0.01446 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 -0.002380 0.130240 -0.168216 -0.017251 0.176753 -0.301915 0.251158 0.223034 0.928206 0.073003 0.672028 -0.292278 -0.696371 -0.189971 -0.432149 -0.523155 0.287980 0.220746 0.317378 0.084972 -0.744567 0.178032 0.210678 0.158435 -0.767842 0.210000 0.125034 0.163419 -0.394056 0.249496 0.245932 0.256011 -0.364227 0.250388 0.236831 0.254762 -0.554752 -0.512708 -0.220022 0.277023 0.198970 0.165325 0.122848 0.513180 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 -0.002380 0.381398 0.054818 -0.017251 0.176753 -0.301915 0.928206 0.073003 0.672028 -0.292278 -0.531046 -0.189971 -0.144169 -0.302409 0.317378 0.598152 -0.197423 -0.269389 0.357383 0.377754 -0.431904 -0.235685 -0.021052 1.00000 335.804 47.872 322.876 71.438 -81.671 250.030 307.897 36.194 305.684 49.830 -64.225 245.713 -10.6696 -0.0002 0.0003 0.0004 7.1797 15.0148 47.5790 64.7051 74.9366 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 43.5033 64.3092 74.7476 83.4580 122.9470 135.3330 147.4773 154.5038 185.1092 192.9825 222.1089 257.5768 267.8006 268.2960 282.0311 299.7905 304.4974 316.5884 330.9641 378.5048 390.1455 408.8797 425.3791 432.4195 453.0571 493.5455 496.6212 510.1077 519.7172 551.6453 554.7325 590.1423 614.1613 625.9055 648.7595 652.4109 686.8452 687.4385 720.6928 760.0756 772.8816 787.0544 804.7811 821.4686 825.4641 849.9047 856.6400 870.5832 877.7558 912.9918 932.3913 942.5653 947.7540 951.9489 1006.6489 1008.0565 1016.3684 1022.1700 1026.1372 1069.9303 1081.1643 1108.3931 1116.5930 1133.9889 1155.6412 1178.8341 1181.6875 1193.2370 1205.2210 1211.4479 1238.0859 1246.8759 1268.8663 1276.9794 1289.9302 1316.2167 1334.9068 1336.7559 1345.5404 1348.5519 1383.5218 1396.8139 1436.1230 1437.0375 1444.8370 1450.1679 1462.2444 1474.9771 1480.2127 1485.6147 1490.5288 1494.5971 1496.5026 1505.1211 1516.8499 1520.5861 1528.6568 1537.0046 1550.5014 1559.2473 1647.8737 1666.0670 1669.5567 1700.4139 1710.1678 3005.4460 3014.8481 3086.8426 3088.8274 3092.8606 3095.6638 3129.9680 3132.8155 3190.6775 3197.9099 3198.1781 3198.9051 3200.7912 3203.0957 3211.1604 3214.7539 3217.8311 3223.5692 3228.5029 3238.0564 3396.5204 4.0488 4.4995 5.2498 2.9981 3.4773 1.2035 2.9377 2.4162 4.0867 3.5053 4.0962 1.5818 4.4069 2.8464 3.1554 2.4983 1.2593 2.3574 3.3474 1.9169 1.9465 3.3018 2.4336 4.1691 2.5475 4.3925 3.8131 4.3259 3.3315 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