Gaussian 16 GINC-IRENE5106 PENASFRA tbu_nmeimidazole_h2 ES64L-G16RevC.02 12-Mar-2023 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 RwB97XD GenECP FOpt # opt freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosymm pop=(regular,orbitals=20,nbo) optcyc=300 scfcyc=300 182.95279999999997 0 1 AuxInfo=1/0/N:17,21,25,29,33,37,1,2,13,4,15,16,7,6,5/E:(1,2,3,4,5,6)(11,12)/CRV:8.3,9.3,10.3,13.4/rA:40nCC3HC3NNB4HHHHHC3HCCCHHHCHHHCHHHCHHHCHHHCHHH/rB:;s2;s2;s1s2;s4;s4;s6;s7;s1;s1;s1;s5s6;s13;s7;s7;s15;s17;s17;s17;s15;s21;s21;s21;s15;s25;s25;s25;s16;s29;s29;s29;s16;s33;s33;s33;s16;s37;s37;s37;/rC:-4.3912,-.021,.7433;-1.8656,-.0546,.8363;-1.8481,-.1138,1.9122;-.8608,-.0097,-.0797;-3.0626,.0027,.1407;-1.4602,.0693,-1.3205;.7468,.0057,-.3188;-.632,.092,-1.8974;.6706,.0596,-1.6225;-4.5046,.8263,1.4154;-5.1375,.0455,-.047;-4.5299,-.9507,1.2907;-2.7884,.0761,-1.1704;-3.5324,.1258,-1.9422;1.4233,-1.454,.0123;1.4408,1.4481,.0574;.7553,-2.526,-.8727;-.3277,-2.5601,-.7172;.933,-2.3295,-1.9363;1.1518,-3.5261,-.6438;1.1728,-1.8535,1.4771;.1025,-1.8912,1.703;1.5885,-2.8494,1.6867;1.6379,-1.1525,2.1786;2.9343,-1.5196,-.2519;3.3018,-2.5457,-.1172;3.1785,-1.2109,-1.2727;3.4946,-.8823,.4376;2.721,1.7095,-.7582;3.5212,1.0079,-.5211;2.5228,1.6372,-1.8305;3.1048,2.7198,-.5562;.4704,2.5984,-.2745;.1699,2.5751,-1.3272;-.4386,2.5538,.3323;.9423,3.574,-.0892;1.779,1.5361,1.5515;2.565,.8245,1.8296;2.1383,2.538,1.8199;.9023,1.3213,2.175; /ccc/products/gaussian-16-C.02/system/default/g16/g16 Output=tbu_nmeimidazole_h2.log nprocshared=128 mem=30GB chk=tbu_nmeimidazole_h2.chk # opt freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosymm pop=(regula 1/6=300,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=7,11=2,16=1,17=8,25=1,30=1,70=2201,71=1,72=13,74=-58/1,2,3 4//1 5/5=2,7=300,38=5,53=13/2 6/28=1,40=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 tbu_nmeimidazole_h2 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 1 1 2 2 2 4 4 5 6 6 7 7 7 13 15 15 15 16 16 16 17 17 17 21 21 21 25 25 25 29 29 29 33 33 33 37 37 37 5 10 11 12 3 4 5 6 7 13 8 13 9 15 16 14 17 21 25 29 33 37 18 19 20 22 23 24 26 27 28 30 31 32 34 35 36 38 39 40 1.459 1.0874 1.089 1.0877 1.0776 1.3604 1.3857 1.3804 1.6253 1.3415 1.0096 1.3366 1.307 1.6426 1.6444 1.0732 1.5423 1.5389 1.5353 1.5403 1.5411 1.5344 1.0947 1.096 1.0999 1.0945 1.0994 1.0954 1.0982 1.094 1.0934 1.0903 1.0929 1.0994 1.095 1.0938 1.0994 1.0962 1.0977 1.097 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 10 10 11 3 3 4 2 2 6 1 1 2 4 4 8 4 4 4 9 9 15 5 5 6 7 7 7 17 17 21 7 7 7 29 29 33 15 15 15 18 18 19 15 15 15 22 22 23 15 15 15 26 26 27 16 16 16 30 30 31 16 16 16 34 34 35 16 16 16 38 38 39 1 1 1 1 1 1 2 2 2 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 13 13 13 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 21 21 21 21 21 21 25 25 25 25 25 25 29 29 29 29 29 29 33 33 33 33 33 33 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D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 11 11 12 12 3 3 5 5 3 3 4 4 2 2 7 7 2 2 2 6 6 6 1 1 2 2 4 4 8 8 4 4 4 9 9 9 16 16 16 4 4 4 9 9 9 15 15 15 7 7 7 21 21 21 25 25 25 7 7 7 17 17 17 25 25 25 7 7 7 17 17 17 21 21 21 7 7 7 33 33 33 37 37 37 7 7 7 29 29 29 37 37 37 7 7 7 29 29 29 33 33 33 1 1 1 1 1 1 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 5 5 5 5 5 5 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 21 21 21 21 21 21 21 21 21 25 25 25 25 25 25 25 25 25 29 29 29 29 29 29 29 29 29 33 33 33 33 33 33 33 33 33 37 37 37 37 37 37 37 37 37 2 13 2 13 2 13 6 7 6 7 1 13 1 13 8 13 8 13 9 15 16 9 15 16 6 14 6 14 5 14 5 14 17 21 25 17 21 25 17 21 25 29 33 37 29 33 37 29 33 37 18 19 20 18 19 20 18 19 20 22 23 24 22 23 24 22 23 24 26 27 28 26 27 28 26 27 28 30 31 32 30 31 32 30 31 32 34 35 36 34 35 36 34 35 36 38 39 40 38 39 40 38 39 40 60.0512 -120.3089 179.5518 -0.8083 -60.9023 118.7375 -179.6684 -0.6824 -0.2185 178.7674 -0.578 179.7283 179.9038 0.2101 -179.7789 0.1531 0.8134 -179.2546 179.7387 71.1641 -74.3181 -1.2787 -109.8533 104.6645 -179.8055 -0.0728 -0.1151 179.6176 -0.0229 -179.7447 179.8361 0.1143 57.6861 -59.9564 177.5492 -44.2954 -161.9379 75.5677 -161.2888 81.0687 -41.4257 -152.1975 -34.0071 85.4257 -50.9986 67.1918 -173.3753 67.2506 -174.5589 -55.1261 -57.6623 62.6456 -177.3446 62.2668 -177.4253 -57.4154 178.3447 -61.3474 58.6625 58.0796 177.5781 -62.6852 -60.5991 58.8994 178.6361 -176.0679 -56.5694 63.1673 -173.801 -54.1151 66.9882 -53.0676 66.6183 -172.2784 62.3041 -178.01 -56.9067 -65.7306 55.113 174.4658 174.061 -65.0954 54.2573 58.1371 178.9808 -61.6665 -56.9211 63.7141 -176.3903 64.8152 -174.5497 -54.6541 -178.5755 -57.9404 61.9552 66.6136 -173.7054 -53.6702 -57.7092 61.9718 -177.9931 -172.7394 -53.0584 66.9767 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00069 0.00204 0.00237 0.00242 0.00273 0.00283 0.00323 0.00391 0.00638 0.00938 0.00991 0.01598 0.02114 0.02211 0.02453 0.02486 0.02698 0.03648 0.04108 0.04286 0.04806 0.05071 0.05219 0.05279 0.05298 0.05326 0.05359 0.05390 0.05410 0.05428 0.05430 0.05452 0.05469 0.05525 0.05817 0.06005 0.06624 0.07050 0.07593 0.07616 0.09624 0.13336 0.14063 0.15133 0.15589 0.15681 0.15920 0.15967 0.15975 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16002 0.16005 0.16015 0.16025 0.16031 0.16046 0.16061 0.16104 0.16183 0.16377 0.16968 0.18291 0.18860 0.19266 0.20235 0.23282 0.24229 0.25134 0.26068 0.28017 0.28238 0.28465 0.28852 0.29031 0.29197 0.29805 0.32265 0.33705 0.33749 0.33761 0.33779 0.33896 0.33944 0.34115 0.34133 0.34149 0.34238 0.34286 0.34330 0.34388 0.34491 0.34625 0.34845 0.34938 0.34986 0.35087 0.35114 0.36387 0.36829 0.37144 0.37432 0.39767 0.43736 0.47982 0.49538 0.54427 0.61489 -3.72935873e-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 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 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 2.74956 2.05938 2.05720 2.05920 2.03412 2.59030 2.61696 2.61703 3.07792 2.50691 1.90716 2.51619 2.34822 3.15050 3.15318 2.03433 2.90986 2.90904 2.90118 2.90692 2.91130 2.90163 2.07309 2.06947 2.07831 2.06936 2.07793 2.06536 2.07859 2.06941 2.06749 2.06197 2.06948 2.07888 2.07258 2.07044 2.07726 2.06738 2.07859 2.07241 1.91240 1.90859 1.91057 1.90935 1.91442 1.90846 2.27560 2.10225 1.90530 1.79890 2.38380 2.10006 2.19132 2.19942 1.89245 2.12942 1.95785 2.19590 1.80313 1.89844 1.90518 1.86425 1.84367 2.12205 1.87027 2.19759 2.21531 1.88610 2.00454 1.95835 1.86338 1.86909 1.87566 1.94438 1.90570 1.99299 1.85029 1.88675 1.87723 1.94677 1.93774 1.94365 1.87864 1.87180 1.88203 1.94782 1.93188 1.96139 1.86314 1.88221 1.87291 1.93471 1.94555 1.94816 1.88127 1.86931 1.88154 1.96367 1.93359 1.93454 1.87568 1.87203 1.88083 1.93678 1.95561 1.93944 1.87999 1.87631 1.87220 1.94575 1.94143 1.95124 1.87193 1.87820 1.87131 1.08273 -2.05885 -3.10780 0.03380 -1.01736 2.12424 -3.13351 -0.02510 -0.00219 3.10623 -0.00726 3.13433 -3.13978 0.00181 3.13839 0.00191 0.02321 -3.11327 -3.13045 1.17656 -1.17485 -0.02630 -2.00248 1.92931 3.14102 -0.00599 -0.00057 3.13561 -0.00087 -3.13698 -3.13711 0.00996 1.11461 -0.96303 -3.11183 -0.82097 -2.89861 1.23577 -2.93428 1.27127 -0.87753 -2.77847 -0.74074 1.36116 -0.84974 1.18799 -2.99329 1.27339 -2.97207 -0.87016 -1.04071 1.05450 -3.13126 1.12439 -3.06357 -0.96615 3.12929 -1.05868 1.03874 1.08905 -3.12169 -1.02794 -1.00124 1.07121 -3.11822 -3.00169 -0.92925 1.16450 -2.96616 -0.87049 1.23472 -0.89934 1.19634 -2.98164 1.09731 -3.09021 -0.98500 -1.15601 0.94403 3.03114 3.05597 -1.12718 0.95994 1.04731 -3.13584 -1.04873 -0.93820 1.16406 -3.02495 1.15840 -3.02253 -0.92836 -3.10964 -1.00738 1.08679 1.16329 -3.03137 -0.93992 -1.01129 1.07723 -3.11451 -3.00218 -0.91366 1.17779 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00002 0.00001 -0.00001 -0.00001 0.00001 -0.00000 0.00001 -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 -0.00002 0.00002 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 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 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-0.00000 0.00011 0.00012 0.00011 0.00006 0.00001 0.00001 -0.00004 -0.00001 0.00003 -0.00000 0.00003 -0.00002 -0.00005 0.00010 0.00006 -0.00004 -0.00002 -0.00002 -0.00003 -0.00001 -0.00001 -0.00000 0.00002 0.00002 0.00004 0.00005 0.00004 -0.00001 -0.00000 -0.00001 -0.00003 -0.00002 -0.00003 -0.00003 -0.00005 -0.00004 -0.00006 -0.00007 -0.00006 -0.00008 -0.00009 -0.00008 -0.00003 -0.00003 -0.00005 -0.00001 -0.00000 -0.00003 -0.00001 0.00000 -0.00002 -0.00002 -0.00004 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00003 -0.00002 0.00007 0.00007 0.00008 0.00006 0.00006 0.00006 0.00007 0.00007 0.00007 -0.00002 -0.00002 -0.00001 -0.00002 -0.00003 -0.00002 -0.00002 -0.00003 -0.00002 0.00007 0.00007 0.00006 0.00008 0.00008 0.00007 0.00008 0.00008 0.00007 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00002 -0.00002 -0.00002 -0.00006 -0.00000 -0.00002 -0.00000 0.00002 -0.00007 0.00009 -0.00000 -0.00001 0.00003 -0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00003 0.00002 0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00001 -0.00009 0.00009 0.00002 -0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00005 0.00014 -0.00011 0.00008 -0.00006 -0.00001 0.00000 -0.00000 -0.00000 -0.00003 -0.00006 0.00011 -0.00002 -0.00000 -0.00000 -0.00005 0.00005 0.00000 -0.00001 0.00001 -0.00001 -0.00003 -0.00001 0.00001 -0.00001 0.00003 0.00002 0.00000 -0.00000 0.00002 -0.00003 0.00001 -0.00001 -0.00003 0.00000 0.00004 -0.00001 -0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00002 -0.00000 0.00001 -0.00001 -0.00001 0.00003 -0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00054 0.00060 0.00056 0.00062 0.00054 0.00060 -0.00019 -0.00062 -0.00006 -0.00048 0.00021 0.00016 0.00009 0.00004 -0.00003 0.00007 0.00031 0.00041 0.00018 0.00006 0.00004 -0.00030 -0.00042 -0.00044 -0.00005 -0.00009 0.00001 -0.00004 -0.00005 0.00000 0.00006 0.00011 0.00011 0.00019 0.00015 0.00007 0.00015 0.00011 0.00009 0.00017 0.00013 0.00003 0.00003 0.00005 -0.00010 -0.00011 -0.00008 -0.00006 -0.00006 -0.00004 0.00023 0.00018 0.00021 0.00013 0.00008 0.00011 0.00012 0.00007 0.00010 0.00030 0.00025 0.00026 0.00038 0.00034 0.00035 0.00040 0.00035 0.00036 -0.00002 -0.00006 -0.00002 0.00000 -0.00004 -0.00000 -0.00002 -0.00006 -0.00002 0.00011 0.00011 0.00010 0.00007 0.00007 0.00007 0.00009 0.00008 0.00008 0.00003 0.00005 0.00005 -0.00000 0.00002 0.00002 0.00001 0.00003 0.00002 -0.00006 -0.00005 -0.00008 -0.00000 0.00000 -0.00002 0.00000 0.00001 -0.00002 2.74958 2.05938 2.05720 2.05919 2.03412 2.59032 2.61694 2.61701 3.07786 2.50691 1.90713 2.51618 2.34824 3.15043 3.15327 2.03433 2.90985 2.90907 2.90117 2.90693 2.91128 2.90162 2.07309 2.06947 2.07830 2.06936 2.07793 2.06537 2.07859 2.06941 2.06748 2.06197 2.06947 2.07888 2.07258 2.07044 2.07726 2.06737 2.07859 2.07242 1.91242 1.90857 1.91054 1.90936 1.91443 1.90846 2.27558 2.10225 1.90531 1.79889 2.38371 2.10015 2.19135 2.19940 1.89244 2.12941 1.95786 2.19590 1.80307 1.89858 1.90507 1.86433 1.84361 2.12204 1.87028 2.19759 2.21531 1.88607 2.00448 1.95846 1.86336 1.86909 1.87566 1.94433 1.90576 1.99299 1.85028 1.88676 1.87722 1.94673 1.93773 1.94366 1.87863 1.87183 1.88205 1.94782 1.93188 1.96141 1.86310 1.88223 1.87290 1.93468 1.94555 1.94820 1.88125 1.86931 1.88154 1.96368 1.93358 1.93455 1.87568 1.87203 1.88082 1.93678 1.95562 1.93944 1.87999 1.87630 1.87219 1.94577 1.94142 1.95123 1.87193 1.87821 1.87130 1.08328 -2.05825 -3.10724 0.03442 -1.01682 2.12484 -3.13371 -0.02571 -0.00225 3.10575 -0.00705 3.13449 -3.13969 0.00184 3.13835 0.00198 0.02352 -3.11286 -3.13027 1.17661 -1.17481 -0.02660 -2.00290 1.92887 3.14097 -0.00608 -0.00056 3.13557 -0.00092 -3.13698 -3.13705 0.01007 1.11472 -0.96284 -3.11168 -0.82090 -2.89846 1.23588 -2.93418 1.27144 -0.87740 -2.77844 -0.74071 1.36121 -0.84984 1.18789 -2.99337 1.27333 -2.97213 -0.87020 -1.04049 1.05468 -3.13106 1.12453 -3.06349 -0.96604 3.12941 -1.05861 1.03884 1.08935 -3.12144 -1.02767 -1.00085 1.07155 -3.11788 -3.00130 -0.92890 1.16486 -2.96618 -0.87054 1.23470 -0.89934 1.19630 -2.98164 1.09729 -3.09026 -0.98502 -1.15590 0.94413 3.03124 3.05604 -1.12711 0.96000 1.04739 -3.13576 -1.04865 -0.93816 1.16412 -3.02490 1.15840 -3.02251 -0.92834 -3.10964 -1.00736 1.08681 1.16324 -3.03141 -0.94000 -1.01129 1.07724 -3.11453 -3.00218 -0.91364 1.17777 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000003 0.001647 0.000375 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.677043e-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 1 1 1 1 2 2 2 4 4 5 6 6 7 7 7 13 15 15 15 16 16 16 17 17 17 21 21 21 25 25 25 29 29 29 33 33 33 37 37 37 5 10 11 12 3 4 5 6 7 13 8 13 9 15 16 14 17 21 25 29 33 37 18 19 20 22 23 24 26 27 28 30 31 32 34 35 36 38 39 40 1.455 1.0898 1.0886 1.0897 1.0764 1.3707 1.3848 1.3849 1.6288 1.3266 1.0092 1.3315 1.2426 1.6672 1.6686 1.0765 1.5398 1.5394 1.5352 1.5383 1.5406 1.5355 1.097 1.0951 1.0998 1.0951 1.0996 1.0929 1.0999 1.0951 1.0941 1.0911 1.0951 1.1001 1.0968 1.0956 1.0992 1.094 1.0999 1.0967 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 5 10 10 11 3 3 4 2 2 6 1 1 2 4 4 8 4 4 4 9 9 15 5 5 6 7 7 7 17 17 21 7 7 7 29 29 33 15 15 15 18 18 19 15 15 15 22 22 23 15 15 15 26 26 27 16 16 16 30 30 31 16 16 16 34 34 35 16 16 16 38 38 39 1 1 1 1 1 1 2 2 2 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 13 13 13 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 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 37 37 37 10 11 12 11 12 12 4 5 5 6 7 7 2 13 13 8 13 13 9 15 16 15 16 16 6 14 14 17 21 25 21 25 25 29 33 37 33 37 37 18 19 20 19 20 20 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 39 40 39 40 40 109.5726 109.3539 109.4676 109.3976 109.6883 109.3465 130.3821 120.4498 109.1656 103.0696 136.5814 120.3245 125.5537 126.0172 108.4291 122.0069 112.1766 125.8157 103.3115 108.7725 109.1588 106.8138 105.6345 121.5847 107.1588 125.9125 126.9279 108.0659 114.8515 112.2052 106.7637 107.0911 107.4675 111.4046 109.1886 114.1899 106.0136 108.1027 107.5576 111.5415 111.0242 111.3629 107.6381 107.2462 107.8325 111.6021 110.6887 112.3793 106.75 107.8429 107.3096 110.8505 111.4717 111.6211 107.7886 107.1037 107.804 112.5101 110.7867 110.8412 107.4687 107.2595 107.7633 110.9692 112.0479 111.1219 107.7153 107.5047 107.2693 111.483 111.2359 111.798 107.2537 107.613 107.2182 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 11 11 12 12 3 3 5 5 3 3 4 4 2 2 7 7 2 2 2 6 6 6 1 1 2 2 4 4 8 8 4 4 4 9 9 9 16 16 16 4 4 4 9 9 9 15 15 15 7 7 7 21 21 21 25 25 25 7 7 7 17 17 17 25 25 25 7 7 7 17 17 17 21 21 21 7 7 7 33 33 33 37 37 37 7 7 7 29 29 29 37 37 37 7 7 7 29 29 29 33 33 1 1 1 1 1 1 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 5 5 5 5 5 5 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 21 21 21 21 21 21 21 21 21 25 25 25 25 25 25 25 25 25 29 29 29 29 29 29 29 29 29 33 33 33 33 33 33 33 33 33 37 37 37 37 37 37 37 37 2 13 2 13 2 13 6 7 6 7 1 13 1 13 8 13 8 13 9 15 16 9 15 16 6 14 6 14 5 14 5 14 17 21 25 17 21 25 17 21 25 29 33 37 29 33 37 29 33 37 18 19 20 18 19 20 18 19 20 22 23 24 22 23 24 22 23 24 26 27 28 26 27 28 26 27 28 30 31 32 30 31 32 30 31 32 34 35 36 34 35 36 34 35 36 38 39 40 38 39 40 38 39 62.036 -117.9636 -178.064 1.9364 -58.2903 121.71 -179.5372 -1.438 -0.1253 177.9739 -0.4158 179.5839 -179.8961 0.1036 179.8164 0.1095 1.3299 -178.3771 -179.3616 67.4117 -67.3138 -1.5068 -114.7334 110.5411 179.967 -0.3431 -0.0327 179.6572 -0.0498 -179.7356 -179.7433 0.5708 63.8625 -55.1775 -178.2948 -47.0384 -166.0783 70.8044 -168.1216 72.8385 -50.2789 -159.1946 -42.4413 77.9889 -48.6865 68.0669 -171.503 72.9597 -170.2869 -49.8568 -59.6285 60.4186 -179.408 64.4231 -175.5298 -55.3564 179.2949 -60.658 59.5154 62.3982 -178.8596 -58.8964 -57.3666 61.3757 -178.6611 -171.9844 -53.2421 66.7211 -169.9485 -49.8752 70.7443 -51.5282 68.5451 -170.8354 62.871 -177.0557 -56.4362 -66.2346 54.0887 173.6715 175.0942 -64.5825 55.0004 60.0063 -179.6704 -60.0876 -53.7546 66.696 -173.3168 66.3712 -173.1782 -53.1909 -178.1695 -57.7189 62.2683 66.6518 -173.6846 -53.8536 -57.9427 61.7209 -178.4481 -172.0123 -52.3487 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 7 No pseudopotential on this center. 6 7 No pseudopotential on this center. 7 5 No pseudopotential on this center. 8 1 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 1 No pseudopotential on this center. 12 1 No pseudopotential on this center. 13 6 No pseudopotential on this center. 14 1 No pseudopotential on this center. 15 6 No pseudopotential on this center. 16 6 No pseudopotential on this center. 17 6 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 1 No pseudopotential on this center. 20 1 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 1 No pseudopotential on this center. 39 1 No pseudopotential on this center. 40 1 No pseudopotential on this center. 40 40 40 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 0 182.95279999999997 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0.01044 0.00525 1.10434 0.88485 0.21263 0.21357 0.21360 0.73691 0.50223 0.50311 0.50818 0.48003 0.33893 0.35008 0.26543 0.13964 0.01634 0.01828 0.02404 0.00946 0.01203 0.01080 0.00789 0.00807 0.27379 0.47752 0.08311 -0.01412 0.00852 0.00852 0.00541 0.27226 0.48173 0.08473 -0.00631 0.00543 0.01114 0.00505 0.27378 0.48271 0.10003 0.00227 0.01063 0.00529 0.00603 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 C C H C N N B H H H H H C H C C C H H H C H H H C H H H C H H H C H H H C H H H -0.368984 -0.289112 0.257111 -1.037509 0.122054 0.044248 0.125372 0.422671 0.005863 0.224401 0.178950 0.217071 0.160544 0.277656 0.253820 0.210872 -0.635180 0.158234 0.167815 0.135474 -0.622765 0.129385 0.150988 0.127405 -0.489191 0.135843 0.170469 0.138189 -0.507324 0.111023 0.176153 0.129825 -0.601829 0.156110 0.150385 0.151937 -0.560484 0.157263 0.145976 0.119269 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 54 55 56 57 58 59 60 61 62 63 O O O O O V V V V V -0.364859 -0.343839 -0.339772 -0.306715 -0.289120 0.028808 0.034852 0.043867 0.048903 0.056247 1.296462 1.318688 1.261641 1.133906 1.321743 0.144891 1.216429 0.148092 0.149181 0.382971 6.037242056603D+02 -12.3546 0.1969 -0.2935 12.3597 -72.8545 -110.5860 -92.6176 -0.7212 3.0732 -0.5353 19.1649 -18.5666 -0.5983 -0.7212 3.0732 -0.5353 -193.7172 0.4459 -10.2552 -20.1384 0.6360 5.5632 -45.7714 2.5067 6.5491 1.4081 -2414.5651 -1594.7929 -684.5815 -1.2075 14.8053 12.4209 -6.3239 36.1650 -10.5191 -769.4472 -531.4074 -395.3675 -2.4438 0.4533 -0.9692 0 -606.6628354 9.355E-9 7.081E-6 14.2486064,-13.803815,-0.4447915,-0.5361772,2.2848743,-0.3980084 C01 [X(C12H25B1N2)] -4.8606916 0.0774749 -0.115481 -0.000005633 0.000003093 0.000002379 -0.000003517 0.000010066 0.000003704 0.000000588 -0.000007518 -0.000002113 0.000019437 0.000001844 -0.000032552 0.000002247 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0.000002058 0.000003528 -0.000002643 0.000003266 0.000004347 -0.000000575 0.000008012 0.000003081 0.000001999 0.000002043 0.000003332 0.000001386 0.000002385 0.000003491 -0.000000505 0.000003188 0.000005855 -0.000004602 -0.000000276 0.000000379 -0.000002176 0.000001286 0.000002420 -0.000003533 0.000001502 -0.000001390 -0.000002684 0.000001369 182.95279999999997 AuxInfo=1/0/N:17,21,25,29,33,37,1,2,13,4,15,16,7,6,5/E:(1,2,3,4,5,6)(11,12)/CRV:8.3,9.3,10.3,13.4/rA:40nCC3HC3NNB4HHHHHC3HCCCHHHCHHHCHHHCHHHCHHHCHHH/rB:;s2;s2;s1s2;s4;s4;s6;s7;s1;s1;s1;s5s6;s13;s7;s7;s15;s17;s17;s17;s15;s21;s21;s21;s15;s25;s25;s25;s16;s29;s29;s29;s16;s33;s33;s33;s16;s37;s37;s37;/rC:-4.1911,.023,1.0184;-1.6866,-.0305,.6978;-1.5045,-.0742,1.7578;-.8079,-.0066,-.354;-2.9814,.0252,.2099;-1.642,.0616,-1.4574;.8097,-.0009,-.5442;-1.2813,.0962,-2.3993;.9525,.0398,-1.778;-4.203,.9038,1.6599;-5.0617,.0397,.3651;-4.2167,-.8778,1.6311;-2.9285,.0807,-1.1145;-3.7743,.1267,-1.7789;1.4148,-1.4692,-.0369;1.4232,1.4417,.0273;.8499,-2.5636,-.9612;-.2465,-2.5898,-.931;1.1492,-2.393,-2.0007;1.2081,-3.5608,-.6668;1.0346,-1.8633,1.4018;-.0486,-1.9766,1.5159;1.4845,-2.8297,1.6716;1.374,-1.1299,2.1376;2.9449,-1.5342,-.1435;3.3058,-2.5598,.0236;3.2919,-1.2143,-1.1316;3.4285,-.8973,.6032;2.8111,1.7363,-.5671;3.5672,1.0225,-.2362;2.7811,1.6999,-1.6612;3.1578,2.7384,-.274;.5114,2.5963,-.4299;.3675,2.5759,-1.517;-.478,2.5491,.0383;.9481,3.5717,-.1724;1.5336,1.5165,1.5569;2.2782,.8124,1.9398;1.8356,2.5217,1.8859;.5788,1.2882,2.0458; Gaussian 16 GINC-IRENE5106 PENASFRA tbu_nmeimidazole_h2 ES64L-G16RevC.02 RwB97XD GenECP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/GenECP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 182.95279999999997 AuxInfo=1/0/N:17,21,25,29,33,37,1,2,13,4,15,16,7,6,5/E:(1,2,3,4,5,6)(11,12)/CRV:8.3,9.3,10.3,13.4/rA:40nCC3HC3NNB4HHHHHC3HCCCHHHCHHHCHHHCHHHCHHHCHHH/rB:;s2;s2;s1s2;s4;s4;s6;s7;s1;s1;s1;s5s6;s13;s7;s7;s15;s17;s17;s17;s15;s21;s21;s21;s15;s25;s25;s25;s16;s29;s29;s29;s16;s33;s33;s33;s16;s37;s37;s37;/rC:-4.1911,.023,1.0184;-1.6866,-.0305,.6978;-1.5045,-.0742,1.7578;-.8079,-.0066,-.354;-2.9814,.0252,.2099;-1.642,.0616,-1.4574;.8097,-.0009,-.5442;-1.2813,.0962,-2.3993;.9525,.0398,-1.778;-4.203,.9038,1.6599;-5.0617,.0397,.3651;-4.2167,-.8778,1.6311;-2.9285,.0807,-1.1145;-3.7743,.1267,-1.7789;1.4148,-1.4692,-.0369;1.4232,1.4417,.0273;.8499,-2.5636,-.9612;-.2465,-2.5898,-.931;1.1492,-2.393,-2.0007;1.2081,-3.5608,-.6668;1.0346,-1.8633,1.4018;-.0486,-1.9766,1.5159;1.4845,-2.8297,1.6716;1.374,-1.1299,2.1376;2.9449,-1.5342,-.1435;3.3058,-2.5598,.0236;3.2919,-1.2143,-1.1316;3.4285,-.8973,.6032;2.8111,1.7363,-.5671;3.5672,1.0225,-.2362;2.7811,1.6999,-1.6612;3.1578,2.7384,-.274;.5114,2.5963,-.4299;.3675,2.5759,-1.517;-.478,2.5491,.0383;.9481,3.5717,-.1724;1.5336,1.5165,1.5569;2.2782,.8124,1.9398;1.8356,2.5217,1.8859;.5788,1.2882,2.0458; tbu_nmeimidazole_h2 Redundant internal coordinates found in file. (old form). Charge = 0 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 1 1 2 2 2 4 4 5 6 6 7 7 7 13 15 15 15 16 16 16 17 17 17 21 21 21 25 25 25 29 29 29 33 33 33 37 37 37 5 10 11 12 3 4 5 6 7 13 8 13 9 15 16 14 17 21 25 29 33 37 18 19 20 22 23 24 26 27 28 30 31 32 34 35 36 38 39 40 1.455 1.0898 1.0886 1.0897 1.0764 1.3707 1.3848 1.3849 1.6288 1.3266 1.0092 1.3315 1.2426 1.6672 1.6686 1.0765 1.5398 1.5394 1.5352 1.5383 1.5406 1.5355 1.097 1.0951 1.0998 1.0951 1.0996 1.0929 1.0999 1.0951 1.0941 1.0911 1.0951 1.1001 1.0968 1.0956 1.0992 1.094 1.0999 1.0967 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 5 5 5 10 10 11 3 3 4 2 2 6 1 1 2 4 4 8 4 4 4 9 9 15 5 5 6 7 7 7 17 17 21 7 7 7 29 29 33 15 15 15 18 18 19 15 15 15 22 22 23 15 15 15 26 26 27 16 16 16 30 30 31 16 16 16 34 34 35 16 16 16 38 38 39 1 1 1 1 1 1 2 2 2 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 13 13 13 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 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 37 37 37 10 11 12 11 12 12 4 5 5 6 7 7 2 13 13 8 13 13 9 15 16 15 16 16 6 14 14 17 21 25 21 25 25 29 33 37 33 37 37 18 19 20 19 20 20 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 39 40 39 40 40 109.5726 109.3539 109.4676 109.3976 109.6883 109.3465 130.3821 120.4498 109.1656 103.0696 136.5814 120.3245 125.5537 126.0172 108.4291 122.0069 112.1766 125.8157 103.3115 108.7725 109.1588 106.8138 105.6345 121.5847 107.1588 125.9125 126.9279 108.0659 114.8515 112.2052 106.7637 107.0911 107.4675 111.4046 109.1886 114.1899 106.0136 108.1027 107.5576 111.5415 111.0242 111.3629 107.6381 107.2462 107.8325 111.6021 110.6887 112.3793 106.75 107.8429 107.3096 110.8505 111.4717 111.6211 107.7886 107.1037 107.804 112.5101 110.7867 110.8412 107.4687 107.2595 107.7633 110.9692 112.0479 111.1219 107.7153 107.5047 107.2693 111.483 111.2359 111.798 107.2537 107.613 107.2182 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 10 10 11 11 12 12 3 3 5 5 3 3 4 4 2 2 7 7 2 2 2 6 6 6 1 1 2 2 4 4 8 8 4 4 4 9 9 9 16 16 16 4 4 4 9 9 9 15 15 15 7 7 7 21 21 21 25 25 25 7 7 7 17 17 17 25 25 25 7 7 7 17 17 17 21 21 21 7 7 7 33 33 33 37 37 37 7 7 7 29 29 29 37 37 37 7 7 7 29 29 29 33 33 33 1 1 1 1 1 1 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 5 5 5 5 5 5 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 21 21 21 21 21 21 21 21 21 25 25 25 25 25 25 25 25 25 29 29 29 29 29 29 29 29 29 33 33 33 33 33 33 33 33 33 37 37 37 37 37 37 37 37 37 2 13 2 13 2 13 6 7 6 7 1 13 1 13 8 13 8 13 9 15 16 9 15 16 6 14 6 14 5 14 5 14 17 21 25 17 21 25 17 21 25 29 33 37 29 33 37 29 33 37 18 19 20 18 19 20 18 19 20 22 23 24 22 23 24 22 23 24 26 27 28 26 27 28 26 27 28 30 31 32 30 31 32 30 31 32 34 35 36 34 35 36 34 35 36 38 39 40 38 39 40 38 39 40 62.036 -117.9636 -178.064 1.9364 -58.2903 121.71 -179.5372 -1.438 -0.1253 177.9739 -0.4158 179.5839 -179.8961 0.1036 179.8164 0.1095 1.3299 -178.3771 -179.3616 67.4117 -67.3138 -1.5068 -114.7334 110.5411 179.967 -0.3431 -0.0327 179.6572 -0.0498 -179.7356 -179.7433 0.5708 63.8625 -55.1775 -178.2948 -47.0384 -166.0783 70.8044 -168.1216 72.8385 -50.2789 -159.1946 -42.4413 77.9889 -48.6865 68.0669 -171.503 72.9597 -170.2869 -49.8568 -59.6285 60.4186 -179.408 64.4231 -175.5298 -55.3564 179.2949 -60.658 59.5154 62.3982 -178.8596 -58.8964 -57.3666 61.3757 -178.6611 -171.9844 -53.2421 66.7211 -169.9485 -49.8752 70.7443 -51.5282 68.5451 -170.8354 62.871 -177.0557 -56.4362 -66.2346 54.0887 173.6715 175.0942 -64.5825 55.0004 60.0063 -179.6704 -60.0876 -53.7546 66.696 -173.3168 66.3712 -173.1782 -53.1909 -178.1695 -57.7189 62.2683 66.6518 -173.6846 -53.8536 -57.9427 61.7209 -178.4481 -172.0123 -52.3487 67.4824 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00072 0.00183 0.00219 0.00344 0.00387 0.00391 0.00432 0.00528 0.00749 0.00783 0.00850 0.01000 0.01164 0.01312 0.01823 0.03166 0.03500 0.03812 0.04239 0.04327 0.04471 0.04479 0.04521 0.04543 0.04578 0.04601 0.04614 0.04644 0.04674 0.04688 0.04705 0.04732 0.04904 0.05003 0.05223 0.05318 0.05492 0.06012 0.06142 0.06255 0.09910 0.10503 0.11193 0.11434 0.11500 0.11525 0.11585 0.11655 0.12004 0.12025 0.12281 0.12435 0.13068 0.13492 0.13509 0.13694 0.13940 0.14141 0.14247 0.14279 0.14748 0.15145 0.15179 0.15311 0.15685 0.16541 0.16750 0.16858 0.17736 0.17998 0.18047 0.19145 0.19514 0.21918 0.23307 0.25618 0.26080 0.27120 0.27497 0.27655 0.27704 0.30187 0.30562 0.31815 0.32187 0.32218 0.32297 0.32345 0.32508 0.32692 0.33046 0.33065 0.33316 0.33460 0.33597 0.33772 0.33802 0.33879 0.33934 0.34171 0.34177 0.34661 0.34810 0.34906 0.35390 0.37553 0.38199 0.38257 0.38608 0.40709 0.43510 0.47910 0.50095 0.59011 Angle between quadratic step and forces= 75.25 degrees. 1 2 0.00044575 0.00000013 0.00000009 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 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 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 2.74956 2.05938 2.05720 2.05920 2.03412 2.59030 2.61696 2.61703 3.07792 2.50691 1.90716 2.51619 2.34822 3.15050 3.15318 2.03433 2.90986 2.90904 2.90118 2.90692 2.91130 2.90163 2.07309 2.06947 2.07831 2.06936 2.07793 2.06536 2.07859 2.06941 2.06749 2.06197 2.06948 2.07888 2.07258 2.07044 2.07726 2.06738 2.07859 2.07241 1.91240 1.90859 1.91057 1.90935 1.91442 1.90846 2.27560 2.10225 1.90530 1.79890 2.38380 2.10006 2.19132 2.19942 1.89245 2.12942 1.95785 2.19590 1.80313 1.89844 1.90518 1.86425 1.84367 2.12205 1.87027 2.19759 2.21531 1.88610 2.00454 1.95835 1.86338 1.86909 1.87566 1.94438 1.90570 1.99299 1.85029 1.88675 1.87723 1.94677 1.93774 1.94365 1.87864 1.87180 1.88203 1.94782 1.93188 1.96139 1.86314 1.88221 1.87291 1.93471 1.94555 1.94816 1.88127 1.86931 1.88154 1.96367 1.93359 1.93454 1.87568 1.87203 1.88083 1.93678 1.95561 1.93944 1.87999 1.87631 1.87220 1.94575 1.94143 1.95124 1.87193 1.87820 1.87131 1.08273 -2.05885 -3.10780 0.03380 -1.01736 2.12424 -3.13351 -0.02510 -0.00219 3.10623 -0.00726 3.13433 -3.13978 0.00181 3.13839 0.00191 0.02321 -3.11327 -3.13045 1.17656 -1.17485 -0.02630 -2.00248 1.92931 3.14102 -0.00599 -0.00057 3.13561 -0.00087 -3.13698 -3.13711 0.00996 1.11461 -0.96303 -3.11183 -0.82097 -2.89861 1.23577 -2.93428 1.27127 -0.87753 -2.77847 -0.74074 1.36116 -0.84974 1.18799 -2.99329 1.27339 -2.97207 -0.87016 -1.04071 1.05450 -3.13126 1.12439 -3.06357 -0.96615 3.12929 -1.05868 1.03874 1.08905 -3.12169 -1.02794 -1.00124 1.07121 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3.794223 2.595490 3.204804 1.096674 1.767942 1.768250 0.000000 0.7990750 0.4283314 0.3541196 1 -606.662835390 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111111111111111111111111 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 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 2.59D-14 1.00D-09 XBig12= 7.89D+01 2.23D+00. AX will form 59 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 2.59D-14 1.00D-09 XBig12= 7.05D+00 2.34D-01. 120 vectors produced by pass 2 Test12= 2.59D-14 1.00D-09 XBig12= 1.29D-01 4.56D-02. 120 vectors produced by pass 3 Test12= 2.59D-14 1.00D-09 XBig12= 1.11D-03 5.59D-03. 120 vectors produced by pass 4 Test12= 2.59D-14 1.00D-09 XBig12= 7.93D-06 3.95D-04. 120 vectors produced by pass 5 Test12= 2.59D-14 1.00D-09 XBig12= 4.34D-08 1.67D-05. 116 vectors produced by pass 6 Test12= 2.59D-14 1.00D-09 XBig12= 2.69D-10 1.48D-06. 27 vectors produced by pass 7 Test12= 2.59D-14 1.00D-09 XBig12= 1.49D-12 1.29D-07. 3 vectors produced by pass 8 Test12= 2.59D-14 1.00D-09 XBig12= 6.93D-15 9.02D-09. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 866 with 123 vectors. Isotropic polarizability for W= 0.000000 200.03 Bohr**3. 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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 H 1S 2S 3S 4S 5PX 5PY 5PZ 39 H 1S 2S 3S 4S 5PX 5PY 5PZ 40 H 1S 2S 3S 4S 5PX 5PY 5PZ 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 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 H 1S|2S|3S|4S|5PX|5PY|5PZ|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 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|6 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|7 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|8 H 1S|2S|3S|4S|5PX|5PY|5PZ|9 H 1S|2S|3S|4S|5PX|5PY|5PZ|10 H 1S|2S|3S|4S|5PX|5PY|5PZ|11 H 1S|2S|3S|4S|5PX|5PY|5PZ|12 H 1S|2S|3S|4S|5PX|5PY|5PZ|13 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|14 H 1S|2S|3S|4S|5PX|5PY|5PZ|15 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|16 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|17 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|18 H 1S|2S|3S|4S|5PX|5PY|5PZ|19 H 1S|2S|3S|4S|5PX|5PY|5PZ|20 H 1S|2S|3S|4S|5PX|5PY|5PZ|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 H 1S|2S|3S|4S|5PX|5PY|5PZ|39 H 1S|2S|3S|4S|5PX|5PY|5PZ|40 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10433 0.88494 0.19047 0.23322 0.21520 0.73868 0.47134 0.55159 0.51814 0.48772 0.18006 0.35639 0.27952 0.10732 -0.01250 0.01249 -0.00905 0.00343 0.01895 0.01508 0.01567 0.00599 1.10436 0.88464 0.19716 0.20140 0.24343 0.74998 0.46151 0.49836 0.52892 0.46081 0.09012 0.39143 0.23647 0.04626 0.06034 0.05580 0.00701 0.02137 0.01867 0.00623 0.01200 0.01285 0.27043 0.47602 0.02552 -0.05527 0.00386 0.00743 0.01489 1.10475 0.88435 0.25626 0.15711 0.19679 0.77852 0.57535 0.39797 0.46182 0.52708 0.18204 0.32820 0.10744 0.65062 0.15201 0.12042 0.07664 0.01140 0.03465 0.01254 0.00716 0.01438 1.09531 0.89601 0.25777 0.28156 0.25817 0.85650 0.59638 0.63852 0.59112 0.61493 0.33003 0.53183 0.29780 -0.31523 0.00290 -0.07230 -0.02552 0.01099 0.01016 0.00859 0.00562 0.00680 1.09528 0.89589 0.25712 0.28131 0.26529 0.85594 0.58972 0.64014 0.60556 0.62809 0.26951 0.54450 0.36163 -0.43508 0.00777 -0.03211 0.09097 0.01056 0.00854 0.00262 0.00519 0.00734 1.13197 0.85487 0.14816 0.17522 0.16426 0.58734 0.34613 0.38399 0.37191 0.16954 0.05209 0.07766 0.21280 -0.26362 -0.03950 0.00021 0.39514 0.03067 0.00636 0.01408 0.03689 0.01844 0.26413 0.38479 -0.07686 -0.03453 0.00904 0.01096 0.01981 0.26254 0.52155 0.36779 -0.16836 0.00191 0.00179 0.00691 0.27067 0.47410 0.01442 -0.00542 0.00348 0.01072 0.00762 0.27083 0.48183 0.03720 0.00892 0.01033 0.00520 0.00675 0.27065 0.47417 0.01669 -0.00043 0.00350 0.01100 0.00735 1.10437 0.88474 0.22985 0.19118 0.22066 0.75753 0.50763 0.47506 0.49027 0.44668 0.11531 0.32254 0.07802 -0.17992 0.07301 0.02371 -0.00329 0.02528 0.02843 0.01921 0.01335 0.01584 0.26726 0.48061 0.00707 -0.05866 0.01143 0.00659 0.00804 1.10447 0.88515 0.19988 0.22038 0.19567 0.72350 0.48755 0.52987 0.48209 0.53398 0.27050 0.35491 0.24731 -0.42098 -0.15825 0.07509 -0.05378 0.01616 0.01173 0.01507 0.01515 0.01073 1.10447 0.88515 0.19929 0.21897 0.19750 0.72372 0.48694 0.52790 0.48476 0.53462 0.27156 0.34378 0.25528 -0.39600 -0.12201 0.11380 -0.10940 0.01876 0.01279 0.01071 0.01222 0.01430 1.10435 0.88486 0.21300 0.21077 0.21496 0.73872 0.50288 0.50060 0.50746 0.48302 0.32826 0.30632 0.32014 0.22937 0.00200 0.01700 0.02326 0.01599 0.00399 0.00642 0.01639 0.00542 0.27335 0.48429 0.07837 -0.01642 0.01239 0.00492 0.00488 0.27283 0.47912 0.06745 -0.00910 0.00539 0.00501 0.01147 0.27241 0.48194 0.08525 0.00333 0.00562 0.01075 0.00523 1.10433 0.88487 0.21398 0.21299 0.21362 0.73599 0.50368 0.50292 0.50805 0.48496 0.33440 0.34759 0.27690 0.18308 0.01480 0.01125 0.04160 0.01074 0.00651 0.01373 0.01154 0.00521 0.27405 0.48125 0.09795 -0.00516 0.01264 0.00517 0.00472 0.27226 0.48066 0.08327 -0.00882 0.00618 0.01060 0.00487 0.27391 0.47585 0.08468 0.01542 0.00574 0.00905 0.00793 1.10433 0.88490 0.21205 0.21338 0.21474 0.73715 0.50622 0.50270 0.50645 0.47905 0.25452 0.34320 0.34424 0.13756 -0.02907 0.01624 0.01350 0.00939 0.01045 0.00661 0.00971 0.01188 0.27254 0.48331 0.08761 -0.00096 0.00522 0.01138 0.00506 0.27295 0.47762 0.06711 -0.00996 0.00516 0.00560 0.01103 0.27389 0.48138 0.08486 -0.00089 0.00608 0.00794 0.00856 1.10433 0.88489 0.21247 0.21317 0.21484 0.73761 0.50613 0.50272 0.50699 0.47765 0.26766 0.33400 0.33444 0.15870 -0.00855 -0.00198 0.01456 0.01574 0.00612 0.00300 0.00837 0.01448 0.27434 0.47838 0.08786 0.02526 0.00836 0.00907 0.00572 0.27276 0.48004 0.06770 -0.01858 0.00457 0.00494 0.01240 0.27255 0.48439 0.09145 0.00011 0.00525 0.01107 0.00535 1.10435 0.88487 0.21444 0.21080 0.21373 0.73801 0.50566 0.50090 0.50479 0.48394 0.31161 0.30686 0.34152 0.17850 -0.02758 0.04343 0.03767 0.01448 0.00688 0.00400 0.01468 0.00829 0.27278 0.48028 0.07470 -0.00561 0.00483 0.00472 0.01219 0.27361 0.48310 0.07594 -0.00535 0.01102 0.00495 0.00635 0.27248 0.48059 0.08088 -0.00752 0.00594 0.01044 0.00525 1.10434 0.88485 0.21263 0.21357 0.21360 0.73691 0.50223 0.50311 0.50818 0.48003 0.33893 0.35008 0.26543 0.13964 0.01634 0.01828 0.02404 0.00946 0.01203 0.01080 0.00789 0.00807 0.27379 0.47752 0.08311 -0.01412 0.00852 0.00852 0.00541 0.27226 0.48173 0.08473 -0.00631 0.00543 0.01114 0.00505 0.27378 0.48271 0.10003 0.00227 0.01063 0.00529 0.00603 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 C C H C N N B H H H H H C H C C C H H H C H H H C H H H C H H H C H H H C H H H -0.368984 -0.289112 0.257111 -1.037509 0.122054 0.044247 0.125372 0.422671 0.005863 0.224401 0.178950 0.217071 0.160544 0.277656 0.253820 0.210872 -0.635180 0.158234 0.167815 0.135474 -0.622765 0.129385 0.150988 0.127405 -0.489191 0.135843 0.170469 0.138189 -0.507324 0.111023 0.176153 0.129825 -0.601829 0.156110 0.150385 0.151937 -0.560483 0.157263 0.145976 0.119269 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 4 5 6 7 13 15 16 17 21 25 29 33 37 C C C N N B C C C C C C C C C 0.251438 -0.032001 -1.037509 0.122054 0.466919 0.131235 0.438200 0.253820 0.210872 -0.173657 -0.214987 -0.044690 -0.090324 -0.143395 -0.137974 0.00000 224.698 -0.788 184.910 0.049 -0.933 190.487 197.540 -0.610 168.931 0.593 -1.381 196.334 -10.4464 -4.3036 -0.0007 -0.0005 -0.0005 9.8269 44.3361 60.9622 66.4266 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 44.2869 60.8869 66.3939 76.6307 104.8373 132.8923 180.1532 204.8990 220.8539 234.5432 251.2924 253.9469 261.6315 275.2670 285.5777 307.3521 315.5424 329.5510 349.1883 354.8063 376.1437 394.1840 408.8995 412.6306 420.1269 486.2783 542.8336 634.1160 667.6027 699.4714 723.9512 730.1643 762.3121 769.8137 798.9822 823.8380 867.1133 905.9660 943.0023 946.0587 947.3201 949.6438 952.6704 954.5291 1001.4028 1010.1732 1031.8274 1037.2033 1046.8888 1060.1667 1093.6900 1098.4744 1101.0525 1157.4575 1159.7830 1168.7995 1212.0955 1224.9230 1231.4287 1234.5642 1241.8156 1246.5429 1253.5713 1362.1249 1383.7831 1386.2242 1389.6150 1391.0422 1411.4307 1417.5843 1420.5025 1440.2802 1468.6178 1478.3198 1479.5809 1482.1308 1486.4786 1487.3737 1488.0877 1491.5961 1498.6031 1501.0365 1507.6398 1513.3020 1515.6439 1519.2732 1521.8794 1586.0411 1644.5061 2244.5725 2990.6337 2992.0485 2992.9102 2994.3035 2999.7333 3003.9725 3055.1841 3057.5510 3060.7064 3067.7128 3072.0886 3074.6014 3078.8698 3084.2715 3088.3622 3099.3803 3105.3098 3119.0323 3132.3163 3165.6585 3178.5771 3298.1064 3305.3312 3667.8867 3.5037 3.2177 2.7143 2.6346 1.0731 3.2863 3.4026 2.6966 1.5146 1.3244 2.1696 1.7826 1.6068 1.7259 1.6208 1.6750 1.5881 1.2093 1.5020 1.8143 2.4996 2.2524 2.2569 2.1982 2.0203 2.3082 2.3018 2.7641 4.1837 3.6886 4.1771 1.1991 1.8884 3.2479 2.2091 1.3863 2.3749 2.0363 1.6575 1.6935 1.6164 1.5411 1.2766 1.3236 3.9214 1.3660 1.3362 1.3832 1.3815 4.0837 1.3626 1.3649 1.4925 1.3108 1.3282 1.5968 2.6529 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