Gaussian 16 GINC-HAMILTON38 ALCAMI Optimization imazaquin CONF2 gas EM64L-G16RevC.01 6-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 40 40 82 82 608 (5D, 7F) 6-311+G(d,p) 114 114 C1[X(C17H17N3O3)] C1[X(C17H17N3O3)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 294.2001999999998 0 1 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;4;5;6;1;2;3;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nO0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.1213,2.8013,-.1742;.0678,-2.9191,1.4588;.3922,-2.9006,-.7557;1.654,-.3606,.4896;1.0913,1.7151,-.1283;-1.5534,1.0289,-.0148;2.8945,.4019,.412;3.8191,-.2649,-.6365;2.4566,1.8135,-.0053;3.5345,.4546,1.7979;3.1865,-.2992,-2.0247;5.2104,.3584,-.6979;.7108,.4261,.1706;-.7053,.0456,.1142;-1.0903,-1.3153,.2137;-2.875,.7633,-.0381;-3.3696,-.5578,.0757;-2.4257,-1.5974,.2002;-.1014,-2.4391,.2315;-3.7851,1.8337,-.174;-4.7624,-.7797,.0496;-5.1296,1.59,-.1949;-5.6232,.2738,-.0832;3.9212,-1.3002,-.2934;4.3738,1.1471,1.817;2.8126,.7805,2.5465;3.8891,-.536,2.0829;2.2171,-.796,-2.0224;3.0672,.7035,-2.4411;3.8284,-.8532,-2.7105;5.811,-.1631,-1.4442;5.7429,.2825,.2496;5.1738,1.41,-.9793;.4554,2.4581,-.3687;-2.7732,-2.6214,.2716;-3.3896,2.837,-.2567;-5.1388,-1.7915,.1345;-5.8257,2.4116,-.2979;-6.6908,.1013,-.1036;.7235,-3.6287,1.4191; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6478480/Gau-531353.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6478480/" chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization imazaquin CONF2 gas 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 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 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 1 2 2 3 4 4 5 5 5 6 6 7 7 7 8 8 8 10 10 10 11 11 11 12 12 12 13 14 15 15 16 16 17 17 18 20 20 21 21 22 22 23 9 19 40 19 7 13 9 13 34 14 16 8 9 10 11 12 24 25 26 27 28 29 30 31 32 33 14 15 18 19 17 20 18 21 35 22 36 23 37 23 38 39 1.2025 1.3287 0.967 1.1963 1.4581 1.269 1.3744 1.3769 1.007 1.3049 1.3482 1.5488 1.5357 1.5275 1.526 1.5258 1.0954 1.0883 1.0898 1.09 1.0893 1.0922 1.0905 1.0907 1.0895 1.0892 1.4675 1.4178 1.3649 1.4971 1.4153 1.4115 1.4096 1.4106 1.0837 1.3666 1.0816 1.367 1.0828 1.4101 1.0817 1.0816 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 7 9 9 13 14 4 4 4 8 8 9 7 7 7 11 11 12 1 1 5 7 7 7 25 25 26 8 8 8 28 28 29 8 8 8 31 31 32 4 4 5 6 6 13 14 14 18 6 6 17 16 16 18 15 15 17 2 2 3 16 16 22 17 17 23 20 20 23 21 21 22 2 4 5 5 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 40 13 13 34 34 16 8 9 10 9 10 10 11 12 24 12 24 24 5 7 7 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 5 14 14 13 15 15 18 19 19 17 20 20 18 21 21 17 35 35 3 15 15 22 36 36 23 37 37 23 38 38 22 39 39 108.2666 107.1443 108.7885 126.5757 124.612 119.3648 108.5896 104.6285 109.0358 112.4594 112.2686 109.5279 112.2108 113.311 104.5083 110.5197 107.6004 108.2862 126.534 129.4657 103.9917 111.162 110.8579 110.0071 107.9699 108.8294 107.9193 112.1579 111.8082 109.8485 108.8029 107.0597 106.9191 109.5302 112.467 111.9759 107.0147 107.66 107.9603 115.4412 124.4856 120.0725 115.8227 123.6258 120.5469 117.6007 122.8195 119.426 121.6718 118.9681 119.3596 117.4839 119.3671 123.147 120.2391 120.5509 119.2051 124.7812 111.4824 123.5249 120.0377 118.3631 121.599 120.1558 119.2596 120.5845 120.6417 119.9412 119.4171 120.438 120.0321 119.5299 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 40 40 13 13 13 7 7 13 13 34 34 9 9 34 34 16 16 14 14 4 4 4 9 9 9 10 10 10 4 4 8 8 10 10 4 4 4 8 8 8 9 9 9 7 7 7 12 12 12 24 24 24 7 7 7 11 11 11 24 24 24 4 4 5 5 6 6 13 13 14 14 19 19 14 14 18 18 6 6 20 20 6 6 17 17 16 16 21 21 16 16 18 18 16 16 36 36 17 17 37 37 20 20 38 38 2 2 4 4 4 4 4 5 5 5 5 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 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 19 19 7 7 7 13 13 9 9 9 9 13 13 13 13 14 14 16 16 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 17 17 17 17 20 20 20 20 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 3 15 8 9 10 5 14 1 7 1 7 4 14 4 14 13 15 17 20 11 12 24 11 12 24 11 12 24 1 5 1 5 1 5 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 6 15 6 15 18 19 18 19 17 35 17 35 2 3 2 3 18 21 18 21 22 36 22 36 15 35 15 35 23 37 23 37 23 38 23 38 22 39 22 39 21 39 21 39 6.097 -179.0434 -119.5364 0.7517 117.8492 -0.7438 179.569 -178.8916 0.1225 -0.6117 178.4024 0.4004 -179.8976 -177.9212 1.7809 -178.2367 0.9898 0.0857 179.8129 60.1727 -173.7967 -56.1247 -55.1273 70.9033 -171.4247 -179.192 -53.1614 64.5106 178.4586 -0.5152 -63.8695 117.1566 61.7001 -117.2738 -170.7724 -50.6713 68.6124 68.8503 -171.0487 -51.7649 -56.8289 63.2721 -177.4441 -56.0434 66.4899 -174.9754 176.4237 -61.0429 57.4918 58.3762 -179.0905 -60.5558 179.34 60.4801 -61.3032 -53.7346 -172.5945 65.6222 63.8924 -54.9675 -176.7508 169.0481 -10.2041 -10.6255 170.1223 -1.3897 174.0714 177.8019 -6.737 0.6959 179.8821 -174.925 4.2612 103.1938 -81.8706 -81.4246 93.5111 -0.7027 179.7963 179.5711 0.0701 -179.7428 0.0882 -0.0092 179.8219 0.2676 -178.9295 179.7482 0.5511 -0.0558 179.8579 -179.5271 0.3866 -0.0665 179.9289 -179.8919 0.1034 -0.0191 179.9584 -179.9317 0.0459 0.0817 -179.8959 -179.9136 0.1087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 631 A 608 A 964 631 1917.2684475166 40 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 608 RedAO= T EigKep= 1.12D-06 NBF= 608 NBsUse= 604 1.00D-06 EigRej= 8.12D-07 NBFU= 604 Berny optimization. local minimum Step number 23 out of a maximum of 229 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00143 0.00358 0.00407 0.00421 0.00640 0.00791 0.01115 0.01471 0.01800 0.01851 0.01873 0.01956 0.02009 0.02119 0.02142 0.02154 0.02243 0.02245 0.02269 0.02303 0.02382 0.02507 0.02580 0.02918 0.03066 0.03334 0.03771 0.04765 0.04979 0.05328 0.05455 0.05471 0.05679 0.05714 0.05716 0.05740 0.06048 0.07724 0.09776 0.14424 0.15087 0.15754 0.15875 0.15919 0.15970 0.15994 0.16000 0.16000 0.16000 0.16002 0.16009 0.16034 0.16037 0.16053 0.16106 0.16196 0.17648 0.19028 0.21267 0.21471 0.21995 0.22596 0.23544 0.24025 0.24506 0.24700 0.24889 0.25085 0.25322 0.25410 0.27232 0.27694 0.29434 0.29881 0.30132 0.31235 0.32665 0.32893 0.34148 0.34418 0.34631 0.34736 0.34793 0.34827 0.34910 0.35014 0.35042 0.35223 0.35336 0.35592 0.35683 0.35789 0.35803 0.35867 0.37551 0.40171 0.41293 0.42377 0.43415 0.44267 0.45994 0.46369 0.48059 0.48714 0.49663 0.50081 0.50903 0.51935 0.53997 0.55636 0.63320 0.72626 1.03599 1.03816 -1.37533227e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 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 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 2.28673 2.55199 1.83248 2.27495 2.79005 2.41711 2.61612 2.63011 1.90763 2.48836 2.57115 2.94990 2.92278 2.90147 2.90190 2.90082 2.07218 2.06055 2.06406 2.06397 2.06206 2.06942 2.06582 2.06642 2.06340 2.06376 2.79032 2.69844 2.59423 2.83207 2.69914 2.67758 2.67415 2.67714 2.04964 2.59820 2.04700 2.59847 2.04983 2.67527 2.04832 2.04805 1.87152 1.87036 1.90203 2.19955 2.17737 2.08023 1.90035 1.82503 1.90388 1.95374 1.96735 1.90757 1.95234 1.96781 1.82160 1.93351 1.88357 1.89913 2.20895 2.25803 1.81615 1.92575 1.92402 1.91742 1.89219 1.91249 1.89145 1.95026 1.93788 1.91722 1.90266 1.88043 1.87288 1.91030 1.95955 1.93841 1.87614 1.88972 1.88741 2.01091 2.17641 2.09533 2.02087 2.15126 2.10974 2.06019 2.13504 2.08186 2.12541 2.07671 2.08095 2.04950 2.08237 2.15109 2.09707 2.09770 2.08799 2.15988 1.95370 2.16591 2.09656 2.06154 2.12507 2.09820 2.07824 2.10674 2.10642 2.09279 2.08398 2.10184 2.09526 2.08609 0.05341 3.10599 -2.07033 0.02049 2.05937 -0.01174 -3.11811 -3.11508 0.01603 -0.06880 3.06231 -0.00348 3.10466 -3.05125 0.05688 -3.04961 0.03740 0.02650 -3.13179 1.03006 -3.06021 -1.00196 -0.97897 1.21395 -3.01099 -3.13801 -0.94509 1.11316 3.10875 -0.02195 -1.11983 2.03265 1.07242 -2.05828 -2.95887 -0.86941 1.21386 1.21121 -2.98252 -0.89924 -0.97316 1.11629 -3.08362 -0.97038 1.15799 -3.05638 3.10116 -1.05366 1.01516 1.02375 -3.13107 -1.06226 -3.11958 1.08166 -1.03399 -0.91652 -2.99847 1.16907 1.15149 -0.93047 -3.04611 2.75873 -0.32969 -0.34605 2.84872 -0.07696 2.94524 3.00738 -0.25361 0.05109 -3.12203 -2.97486 0.13521 2.18170 -1.04927 -1.08071 1.97150 -0.04850 3.11500 3.10982 -0.00986 -3.11929 0.01571 0.00604 3.14104 0.00713 -3.10311 3.12588 0.01564 0.00643 -3.13916 -3.11192 0.02569 0.00129 3.13949 -3.13346 0.00473 0.00090 3.14114 -3.13663 0.00361 -0.00488 3.13806 3.14009 -0.00015 0.00000 0.00000 -0.00000 -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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-0.00006 -0.00010 0.00004 0.00002 0.00009 0.00007 0.00025 0.00026 0.00020 0.00022 -0.00004 -0.00003 -0.00002 -0.00001 0.00002 0.00002 0.00000 -0.00000 0.00001 0.00003 -0.00001 0.00001 0.00000 0.00000 0.00002 0.00002 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 2.28674 2.55199 1.83247 2.27495 2.79005 2.41711 2.61611 2.63011 1.90763 2.48837 2.57114 2.94992 2.92278 2.90146 2.90190 2.90082 2.07218 2.06055 2.06406 2.06397 2.06206 2.06942 2.06582 2.06642 2.06340 2.06376 2.79031 2.69844 2.59423 2.83206 2.69914 2.67758 2.67415 2.67714 2.04964 2.59820 2.04700 2.59847 2.04983 2.67528 2.04832 2.04805 1.87152 1.87036 1.90204 2.19955 2.17740 2.08022 1.90033 1.82504 1.90387 1.95374 1.96735 1.90758 1.95235 1.96783 1.82158 1.93352 1.88356 1.89912 2.20895 2.25803 1.81615 1.92575 1.92402 1.91743 1.89219 1.91248 1.89145 1.95026 1.93788 1.91723 1.90266 1.88043 1.87287 1.91030 1.95956 1.93841 1.87613 1.88972 1.88741 2.01091 2.17640 2.09534 2.02087 2.15127 2.10975 2.06019 2.13503 2.08186 2.12541 2.07671 2.08095 2.04950 2.08237 2.15109 2.09706 2.09769 2.08800 2.15988 1.95370 2.16591 2.09656 2.06154 2.12507 2.09820 2.07824 2.10674 2.10642 2.09279 2.08397 2.10184 2.09526 2.08609 0.05336 3.10596 -2.07029 0.02052 2.05941 -0.01182 -3.11812 -3.11516 0.01596 -0.06854 3.06259 -0.00338 3.10469 -3.05149 0.05657 -3.04959 0.03744 0.02652 -3.13179 1.03007 -3.06016 -1.00193 -0.97895 1.21399 -3.01095 -3.13801 -0.94506 1.11318 3.10879 -0.02193 -1.11981 2.03266 1.07245 -2.05826 -2.95883 -0.86938 1.21390 1.21127 -2.98246 -0.89918 -0.97313 1.11633 -3.08358 -0.97037 1.15800 -3.05638 3.10114 -1.05368 1.01513 1.02373 -3.13108 -1.06228 -3.11961 1.08163 -1.03402 -0.91652 -2.99847 1.16907 1.15147 -0.93048 -3.04613 2.75863 -0.32980 -0.34607 2.84868 -0.07703 2.94512 3.00732 -0.25371 0.05113 -3.12201 -2.97477 0.13528 2.18195 -1.04900 -1.08051 1.97172 -0.04855 3.11497 3.10980 -0.00987 -3.11926 0.01573 0.00605 3.14104 0.00714 -3.10308 3.12587 0.01565 0.00643 -3.13916 -3.11189 0.02571 0.00130 3.13949 -3.13346 0.00474 0.00090 3.14114 -3.13663 0.00361 -0.00488 3.13806 3.14009 -0.00015 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000004 0.000001 0.000952 0.000143 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.853171e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 2 2 3 4 4 5 5 5 6 6 7 7 7 8 8 8 10 10 10 11 11 11 12 12 12 13 14 15 15 16 16 17 17 18 20 20 21 21 22 22 23 9 19 40 19 7 13 9 13 34 14 16 8 9 10 11 12 24 25 26 27 28 29 30 31 32 33 14 15 18 19 17 20 18 21 35 22 36 23 37 23 38 39 1.2101 1.3505 0.9697 1.2039 1.4764 1.2791 1.3844 1.3918 1.0095 1.3168 1.3606 1.561 1.5467 1.5354 1.5356 1.535 1.0965 1.0904 1.0923 1.0922 1.0912 1.0951 1.0932 1.0935 1.0919 1.0921 1.4766 1.428 1.3728 1.4987 1.4283 1.4169 1.4151 1.4167 1.0846 1.3749 1.0832 1.3751 1.0847 1.4157 1.0839 1.0838 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 7 9 9 13 14 4 4 4 8 8 9 7 7 7 11 11 12 1 1 5 7 7 7 25 25 26 8 8 8 28 28 29 8 8 8 31 31 32 4 4 5 6 6 13 14 14 18 6 6 17 16 16 18 15 15 17 2 2 3 16 16 22 17 17 23 20 20 23 21 21 22 2 4 5 5 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 40 13 13 34 34 16 8 9 10 9 10 10 11 12 24 12 24 24 5 7 7 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 5 14 14 13 15 15 18 19 19 17 20 20 18 21 21 17 35 35 3 15 15 22 36 36 23 37 37 23 38 38 22 39 39 107.2302 107.1637 108.9785 126.0251 124.7539 119.1883 108.8818 104.5667 109.0842 111.9409 112.7207 109.2959 111.861 112.7473 104.37 110.7817 107.9208 108.8123 126.5637 129.3755 104.0576 110.3375 110.2383 109.8603 108.4145 109.5775 108.372 111.7415 111.0323 109.8488 109.0142 107.7406 107.3083 109.4521 112.274 111.0627 107.4947 108.2732 108.1406 115.2167 124.6992 120.0535 115.7874 123.2583 120.8794 118.0401 122.3286 119.282 121.7768 118.9866 119.2298 117.4276 119.3112 123.2485 120.1532 120.1891 119.6332 123.7522 111.9386 124.0977 120.1238 118.1175 121.7576 120.2177 119.0744 120.7074 120.6887 119.908 119.403 120.4264 120.0494 119.5241 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 40 40 13 13 13 7 7 13 13 34 34 9 9 34 34 16 16 14 14 4 4 4 9 9 9 10 10 10 4 4 8 8 10 10 4 4 4 8 8 8 9 9 9 7 7 7 12 12 12 24 24 24 7 7 7 11 11 11 24 24 24 4 4 5 5 6 6 13 13 14 14 19 19 14 14 18 18 6 6 20 20 6 6 17 17 16 16 21 21 16 16 18 18 16 16 36 36 17 17 37 37 20 20 38 2 2 4 4 4 4 4 5 5 5 5 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 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 19 19 7 7 7 13 13 9 9 9 9 13 13 13 13 14 14 16 16 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 17 17 17 17 20 20 20 20 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 3 15 8 9 10 5 14 1 7 1 7 4 14 4 14 13 15 17 20 11 12 24 11 12 24 11 12 24 1 5 1 5 1 5 25 26 27 25 26 27 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AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;4;5;6;1;2;3;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nO0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.2495,-2.6803,.1728;-.3754,3.2839,-.933;.4031,2.6169,1.0742;1.573,.3797,-.6193;1.1657,-1.6656,.2415;-1.5544,-1.1338,.0654;2.8647,-.3348,-.59;3.8552,.4496,.3267;2.5249,-1.7293,-.0136;3.3839,-.4924,-2.0263;3.319,.5912,1.7587;5.266,-.1553,.3306;.6918,-.4137,-.1395;-.7454,-.098,-.0161;-1.2048,1.2535,-.0545;-2.8991,-.9264,.0721;-3.4589,.3829,-.0389;-2.5592,1.4737,-.0967;-.2769,2.4201,.1004;-3.7655,-2.0431,.1721;-4.8671,.5357,-.0589;-5.1284,-1.8628,.1546;-5.6842,-.5662,.0356;3.9012,1.4514,-.117;4.2358,-1.1726,-2.0488;2.6002,-.8995,-2.6689;3.6823,.481,-2.4218;2.3327,1.0575,1.7767;3.2622,-.3832,2.2552;3.9943,1.2174,2.3476;5.907,.42,1.0043;5.7277,-.1352,-.6587;5.248,-1.191,.6764;.5863,-2.4258,.5663;-2.9459,2.4859,-.1451;-3.3217,-3.0278,.255;-5.2881,1.5317,-.1456;-5.788,-2.7197,.2293;-6.7612,-.4461,.0205;.2251,4.0225,-.7482; 0.5288752 0.1576483 0.1320939 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 625 625 625 625 625 MxSgAt= 40 MxSgA2= 40. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 608 RedAO= T EigKep= 1.36D-06 NBF= 608 NBsUse= 604 1.00D-06 EigRej= 9.21D-07 NBFU= 604 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 624 624 624 624 624 MxSgAt= 40 MxSgA2= 40. 1 -1.82464742e+00 6.78357360e-01 -4.10433294e-01 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 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.008407456 0.010738948 -0.002252894 0.000804545 -0.004686754 0.014756629 0.006424954 -0.006288912 -0.011630762 0.003450062 -0.011857390 0.003924243 -0.003721889 0.006946751 -0.002802080 0.000521973 0.011800879 -0.001434883 0.006275814 -0.000396027 0.002155763 0.002505313 -0.002603562 -0.001209777 0.000788881 -0.002491211 0.001214088 0.002628045 0.000373472 0.005080712 -0.001773138 -0.001372646 -0.004471675 0.004568464 0.001229946 0.000044032 -0.011804902 -0.001859693 -0.000833952 0.007825090 -0.003995952 0.001247760 0.000100481 -0.001195780 -0.000519365 -0.003064778 0.004170730 -0.000565536 -0.001538751 -0.005192327 0.000472964 -0.003292907 -0.005188081 0.000543136 -0.005957249 0.008125019 -0.002178319 0.001891857 0.004514191 -0.000423796 -0.001013625 -0.005100979 0.000520598 -0.004739394 0.002981440 -0.000510449 -0.005479949 0.000818491 -0.000258272 -0.000386285 -0.000794728 0.000726668 0.000633165 0.001539679 -0.001051405 -0.001938384 0.000604289 0.000530140 0.000176094 -0.001867615 -0.000042458 -0.001782848 -0.000422172 0.000892013 -0.000170932 0.002156149 0.000233481 0.001276912 -0.000947653 -0.001094818 0.000847898 -0.001276828 -0.001539565 0.000532692 -0.000052941 0.001491611 -0.001545979 0.002255835 -0.000039663 -0.001255661 0.001854295 -0.000419670 -0.000074015 -0.001085137 0.000107499 0.000899176 0.000930816 -0.000092278 -0.000160467 -0.001411554 0.000146125 -0.001111684 0.001175868 -0.000166300 -0.001627899 -0.000170719 -0.000002774 0.001881864 -0.001958141 -0.000546770 0.014756629 0.003847739 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1048.35297985774 -1048.35298170245 -0.000001844706 -1048.35298169518 0.000000007261 -1048.35298172443 -0.000000029248 -1048.35298172779 -0.000000003361 -1048.35298172810 -0.000000000302 -1048.35298172820 -0.000000000102 -1048.35298172813 0.000000000072 -1048.35298172832 -0.000000000191 -1048.35298173 9 1.044063481344e+03 -6.253233537640e+03 2.256116634534e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414769304 LenY= 1414370512 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT165829.600S Sat Sep 7 02:20:06 2024 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 O O O N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.334843 -0.049610 -0.156541 0.222174 -0.302087 0.198054 0.460800 0.020573 -0.025708 -0.379727 -0.451038 -0.646210 -0.392117 -0.503689 -0.168411 -1.116568 1.359466 0.387753 -0.447355 -0.239251 0.067456 -0.183352 -0.097210 0.152489 0.167982 0.152634 0.159615 0.159610 0.145253 0.141203 0.137957 0.137541 0.178464 0.328971 0.135224 0.129846 0.125154 0.135261 0.135493 0.254745 -0.00000 -19.18819 -19.13014 -19.10724 -14.36150 -14.34316 -14.30925 -10.32883 -10.28275 -10.26452 -10.25546 -10.24021 -10.22581 -10.22358 -10.22018 -10.21900 -10.20693 -10.20543 -10.20497 -10.20067 -10.18013 -10.16745 -10.15013 -10.14771 -1.12973 -1.06268 -1.04126 -1.00911 -0.97946 -0.89166 -0.88213 -0.84983 -0.81602 -0.79059 -0.77775 -0.74854 -0.70811 -0.69572 -0.67665 -0.65752 -0.64305 -0.62918 -0.61876 -0.60979 -0.56631 -0.55834 -0.54912 -0.54608 -0.51113 -0.50317 -0.49965 -0.48612 -0.47853 -0.46936 -0.46038 -0.45651 -0.45131 -0.44505 -0.44336 -0.43570 -0.42622 -0.42143 -0.41128 -0.39291 -0.39036 -0.38918 -0.38596 -0.38176 -0.37858 -0.37083 -0.35421 -0.34618 -0.33858 -0.33719 -0.33349 -0.32855 -0.31464 -0.30800 -0.29358 -0.28128 -0.26410 -0.25655 -0.25369 -0.09353 -0.07212 -0.02403 -0.01293 -0.01068 -0.00931 -0.00217 0.00607 0.01525 0.01595 0.02421 0.02493 0.03086 0.03139 0.03894 0.04234 0.04559 0.05254 0.05491 0.05690 0.06284 0.06768 0.07107 0.07567 0.07861 0.08116 0.08713 0.08967 0.09017 0.09301 0.09519 0.10183 0.10810 0.11061 0.11663 0.11948 0.11972 0.12119 0.12347 0.13152 0.13476 0.13671 0.13894 0.14292 0.14390 0.14921 0.15060 0.15455 0.15816 0.15916 0.16460 0.17291 0.17342 0.17564 0.17674 0.18128 0.18310 0.18537 0.18759 0.18986 0.19244 0.19469 0.19923 0.20308 0.20614 0.20751 0.21297 0.21355 0.21656 0.21984 0.22048 0.22385 0.22872 0.23041 0.23297 0.23657 0.23749 0.23869 0.24224 0.24699 0.24962 0.25499 0.25823 0.26068 0.26161 0.26326 0.26744 0.26901 0.27276 0.27507 0.28058 0.28105 0.28382 0.28548 0.28946 0.29518 0.29807 0.30214 0.30486 0.30912 0.31135 0.31472 0.32370 0.32494 0.32943 0.33408 0.33794 0.33870 0.34200 0.34560 0.34964 0.35461 0.35566 0.35975 0.36527 0.37456 0.37606 0.37699 0.38349 0.38665 0.39657 0.40107 0.40754 0.41459 0.41648 0.42825 0.43644 0.43766 0.44426 0.44931 0.45677 0.47111 0.47917 0.48082 0.48540 0.49557 0.49961 0.50606 0.51448 0.51948 0.52224 0.52876 0.53362 0.53846 0.54062 0.54126 0.54702 0.55829 0.56488 0.56839 0.57376 0.58308 0.58394 0.58603 0.59837 0.60673 0.61535 0.61675 0.62780 0.63489 0.64007 0.64841 0.65157 0.65529 0.66103 0.66649 0.67040 0.67298 0.67461 0.68192 0.68692 0.69039 0.69779 0.70380 0.70942 0.71334 0.71805 0.72206 0.72265 0.72810 0.73790 0.74394 0.74860 0.75582 0.75982 0.76889 0.77486 0.78382 0.78969 0.79632 0.80214 0.80319 0.81308 0.81454 0.82176 0.83077 0.83617 0.84041 0.84742 0.85458 0.87286 0.88111 0.88695 0.89689 0.90163 0.91620 0.92139 0.92877 0.93867 0.94706 0.95342 0.95881 0.96358 0.96653 0.97308 0.97623 0.97999 0.98769 0.99849 1.01406 1.02659 1.03111 1.04058 1.04997 1.06818 1.07017 1.07704 1.07809 1.09260 1.10035 1.11493 1.12369 1.12667 1.13171 1.14462 1.16217 1.16304 1.18227 1.18443 1.19962 1.20439 1.21300 1.22349 1.23272 1.23893 1.25421 1.25824 1.27150 1.27521 1.29361 1.29980 1.31083 1.32103 1.32882 1.34319 1.35987 1.36254 1.38073 1.38845 1.41077 1.43676 1.45565 1.46083 1.46294 1.47158 1.47952 1.48681 1.48872 1.49835 1.50517 1.51415 1.51978 1.53431 1.54291 1.54364 1.55201 1.55654 1.56228 1.56789 1.57696 1.58093 1.58688 1.59402 1.60368 1.60924 1.61407 1.62103 1.63234 1.63750 1.64928 1.65510 1.65815 1.66859 1.66964 1.67805 1.68615 1.70386 1.71014 1.72040 1.72681 1.73212 1.74192 1.74859 1.75646 1.76569 1.77109 1.77719 1.78907 1.79338 1.80592 1.81137 1.82583 1.82898 1.84035 1.84557 1.87319 1.87591 1.88407 1.88684 1.89087 1.89530 1.91093 1.91690 1.91988 1.93755 1.94841 1.95916 1.96524 1.97689 1.98653 2.00498 2.01502 2.01733 2.03553 2.04204 2.05489 2.05690 2.06124 2.07164 2.08499 2.10661 2.11668 2.13184 2.16992 2.17834 2.18207 2.18944 2.19744 2.21446 2.23009 2.24256 2.24630 2.26368 2.27100 2.28465 2.31721 2.32221 2.35299 2.36539 2.37781 2.39814 2.40523 2.40966 2.42196 2.44998 2.45258 2.48277 2.48658 2.50706 2.51766 2.52527 2.53118 2.53712 2.53828 2.55731 2.56771 2.57737 2.58447 2.58949 2.59504 2.60528 2.62676 2.63242 2.65309 2.65843 2.66690 2.68048 2.68894 2.69929 2.70419 2.71231 2.71407 2.72256 2.73091 2.73585 2.74013 2.74595 2.74960 2.76776 2.77420 2.78748 2.79188 2.79969 2.81398 2.82083 2.82372 2.84696 2.85866 2.87466 2.87868 2.88751 2.90646 2.91162 2.92020 2.92084 2.92887 2.94230 2.95850 2.96752 2.97539 2.98208 2.99188 3.00681 3.01986 3.03422 3.04518 3.06310 3.06556 3.08813 3.11388 3.13939 3.16177 3.17752 3.19166 3.21033 3.21102 3.23520 3.27813 3.28741 3.30869 3.33682 3.36653 3.38358 3.39502 3.40901 3.42230 3.46051 3.47827 3.50239 3.51998 3.52258 3.57722 3.58313 3.60113 3.61466 3.65720 3.65837 3.76033 3.77721 3.79845 3.81039 3.81545 3.82685 3.84085 3.85593 3.86535 3.91131 3.93192 3.96861 3.98379 3.99126 4.01216 4.02321 4.07106 4.07322 4.07806 4.15504 4.17964 4.18454 4.26643 4.30768 4.35498 4.44633 4.51447 4.60427 4.80767 4.86263 4.92817 5.03073 5.11889 5.12866 5.16780 5.18369 5.29375 5.29673 5.41656 5.59447 5.82314 5.85814 23.58428 23.78376 23.80381 23.82790 23.84088 23.90200 23.91249 23.94454 23.95665 23.96868 23.97453 23.98961 23.99972 24.02506 24.10012 24.11579 24.16810 35.58216 35.70235 35.75651 49.87614 50.00574 50.06731 1-A. 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 O O O N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.333690 -0.090501 -0.177133 0.207340 -0.264285 0.187826 0.562745 -0.029442 -0.000767 -0.361358 -0.486264 -0.652286 -0.334864 -0.487597 0.031935 -1.045735 1.033958 0.194101 -0.339932 -0.235361 0.145103 -0.214801 -0.125405 0.149898 0.168857 0.153369 0.160755 0.180729 0.144946 0.139993 0.137926 0.138468 0.181026 0.325572 0.142655 0.132787 0.127184 0.137598 0.137348 0.257301 -0.00000 -2.06483476e+00 7.92000575e-01 -3.82953794e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.2483 2.0131 -0.9734 5.7048 -118.8199 -131.6753 -140.6571 10.6741 -3.9390 -3.2929 11.5642 -1.2912 -10.2730 10.6741 -3.9390 -3.2929 -129.7150 69.4761 -3.7915 -51.2809 38.4233 -7.3784 26.3131 -6.7361 -11.6701 2.3893 -7739.1083 -1848.5355 -649.9091 214.2996 -31.7843 154.5350 -71.5186 -4.7831 -4.5066 -1759.3207 -1581.8019 -477.7197 3.1057 -37.0988 -18.7078 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1048.3529817 4.973E-9 1.819E-6 9.5163479,-1.7757861,-7.7405618,-7.4811661,2.5740623,-2.1744493 C01 [X(C17H17N3O3)] -2.0100628 -0.8753774 0.4804407 -0.000000336 0.000001691 -0.000000944 0.000000383 -0.000001246 0.000001806 0.000000722 0.000001306 0.000000587 -0.000000354 0.000000046 0.000001688 -0.000000880 0.000002771 0.000013539 -0.000001668 0.000000192 -0.000000885 0.000000594 0.000000928 -0.000002687 -0.000000280 0.000001268 -0.000001039 -0.000003609 -0.000001613 0.000001467 -0.000001441 0.000000222 -0.000000139 0.000000563 -0.000000622 0.000000231 0.000000895 -0.000000128 -0.000000430 0.000000248 0.000000941 -0.000006245 0.000000093 -0.000000521 0.000003580 0.000000410 -0.000001647 0.000000241 0.000002845 0.000000085 -0.000000898 0.000001201 -0.000001191 0.000000195 -0.000001029 0.000001454 0.000000526 -0.000000539 0.000001111 -0.000002932 -0.000001518 -0.000000414 0.000000227 -0.000000749 0.000000374 0.000000353 0.000001274 0.000000225 0.000000363 0.000000429 -0.000001400 0.000000302 0.000000362 0.000000410 -0.000000562 -0.000000250 0.000000010 -0.000000234 0.000000158 0.000000079 -0.000000005 0.000000208 0.000000309 -0.000000405 -0.000000724 -0.000000498 -0.000000283 0.000000087 -0.000000119 -0.000000009 -0.000000480 -0.000000064 -0.000000447 0.000000252 0.000000337 -0.000000234 0.000000365 0.000000136 -0.000000632 0.000000169 -0.000000879 -0.000000024 0.000001750 -0.000002203 -0.000007233 0.000000416 -0.000000320 0.000000444 -0.000000040 -0.000000240 0.000000104 0.000000259 -0.000000266 0.000000413 -0.000000101 -0.000000473 0.000000099 0.000000105 -0.000000279 0.000000376 0.000000212 0.000000228 -0.000000276 294.2001999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;4;5;6;1;2;3;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nO0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.1529,2.8066,-.3961;-.1479,-3.2874,.9833;.5227,-2.6346,-1.067;1.6508,-.3062,.5291;1.1171,1.697,-.3611;-1.5668,1.0467,-.0677;2.906,.4653,.4336;3.8965,-.2954,-.5028;2.4806,1.8285,-.1604;3.4712,.681,1.8448;3.3139,-.4959,-1.9094;5.2767,.3726,-.5751;.7164,.4344,.066;-.7082,.051,.0056;-1.1029,-1.3186,.0922;-2.8998,.7784,-.0177;-3.3938,-.5519,.1444;-2.443,-1.599,.1919;-.1285,-2.4453,-.0723;-3.8201,1.8519,-.1091;-4.7917,-.768,.2224;-5.1716,1.6103,-.0347;-5.6619,.2931,.1349;4.0056,-1.283,-.0389;4.291,1.3996,1.819;2.6943,1.0676,2.508;3.829,-.268,2.2503;2.3502,-1.0068,-1.8787;3.1933,.4626,-2.4251;3.9948,-1.1049,-2.5099;5.9178,-.1892,-1.26;5.7758,.3975,.3957;5.1977,1.3978,-.9432;.4914,2.422,-.6802;-2.7804,-2.6262,.2779;-3.4258,2.8534,-.2313;-5.1625,-1.7796,.3478;-5.8725,2.4343,-.1031;-6.7308,.1247,.1945;.4788,-4.0022,.7921; Gaussian 16 GINC-HAMILTON38 ALCAMI Optimization imazaquin CONF2 gas EM64L-G16RevC.01 114 C1[X(C17H17N3O3)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) 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 0 294.2001999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;4;5;6;1;2;3;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nO0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.1529,2.8066,-.3961;-.1479,-3.2874,.9833;.5227,-2.6346,-1.067;1.6508,-.3062,.5291;1.1171,1.697,-.3611;-1.5668,1.0467,-.0677;2.906,.4653,.4336;3.8965,-.2954,-.5028;2.4806,1.8285,-.1604;3.4712,.681,1.8448;3.3139,-.4959,-1.9094;5.2767,.3726,-.5751;.7164,.4344,.066;-.7082,.051,.0056;-1.1029,-1.3186,.0922;-2.8998,.7784,-.0177;-3.3938,-.5519,.1444;-2.443,-1.599,.1919;-.1285,-2.4453,-.0723;-3.8201,1.8519,-.1091;-4.7917,-.768,.2224;-5.1716,1.6103,-.0347;-5.6619,.2931,.1349;4.0056,-1.283,-.0389;4.291,1.3996,1.819;2.6943,1.0676,2.508;3.829,-.268,2.2503;2.3502,-1.0068,-1.8787;3.1933,.4626,-2.4251;3.9948,-1.1049,-2.5099;5.9178,-.1892,-1.26;5.7758,.3975,.3957;5.1977,1.3978,-.9432;.4914,2.422,-.6802;-2.7804,-2.6262,.2779;-3.4258,2.8534,-.2313;-5.1625,-1.7796,.3478;-5.8725,2.4343,-.1031;-6.7308,.1247,.1945;.4788,-4.0022,.7921; Optimization imazaquin CONF2 gas Redundant internal coordinates found in file. (old form). 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 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "opt-b3lyp-pople.chk" 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 1 2 2 3 4 4 5 5 5 6 6 7 7 7 8 8 8 10 10 10 11 11 11 12 12 12 13 14 15 15 16 16 17 17 18 20 20 21 21 22 22 23 9 19 40 19 7 13 9 13 34 14 16 8 9 10 11 12 24 25 26 27 28 29 30 31 32 33 14 15 18 19 17 20 18 21 35 22 36 23 37 23 38 39 1.2101 1.3505 0.9697 1.2039 1.4764 1.2791 1.3844 1.3918 1.0095 1.3168 1.3606 1.561 1.5467 1.5354 1.5356 1.535 1.0965 1.0904 1.0923 1.0922 1.0912 1.0951 1.0932 1.0935 1.0919 1.0921 1.4766 1.428 1.3728 1.4987 1.4283 1.4169 1.4151 1.4167 1.0846 1.3749 1.0832 1.3751 1.0847 1.4157 1.0839 1.0838 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 19 7 9 9 13 14 4 4 4 8 8 9 7 7 7 11 11 12 1 1 5 7 7 7 25 25 26 8 8 8 28 28 29 8 8 8 31 31 32 4 4 5 6 6 13 14 14 18 6 6 17 16 16 18 15 15 17 2 2 3 16 16 22 17 17 23 20 20 23 21 21 22 2 4 5 5 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 40 13 13 34 34 16 8 9 10 9 10 10 11 12 24 12 24 24 5 7 7 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 5 14 14 13 15 15 18 19 19 17 20 20 18 21 21 17 35 35 3 15 15 22 36 36 23 37 37 23 38 38 22 39 39 107.2302 107.1637 108.9785 126.0251 124.7539 119.1883 108.8818 104.5667 109.0842 111.9409 112.7207 109.2959 111.861 112.7473 104.37 110.7817 107.9208 108.8123 126.5637 129.3755 104.0576 110.3375 110.2383 109.8603 108.4145 109.5775 108.372 111.7415 111.0323 109.8488 109.0142 107.7406 107.3083 109.4521 112.274 111.0627 107.4947 108.2732 108.1406 115.2167 124.6992 120.0535 115.7874 123.2583 120.8794 118.0401 122.3286 119.282 121.7768 118.9866 119.2298 117.4276 119.3112 123.2485 120.1532 120.1891 119.6332 123.7522 111.9386 124.0977 120.1238 118.1175 121.7576 120.2177 119.0744 120.7074 120.6887 119.908 119.403 120.4264 120.0494 119.5241 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 40 40 13 13 13 7 7 13 13 34 34 9 9 34 34 16 16 14 14 4 4 4 9 9 9 10 10 10 4 4 8 8 10 10 4 4 4 8 8 8 9 9 9 7 7 7 12 12 12 24 24 24 7 7 7 11 11 11 24 24 24 4 4 5 5 6 6 13 13 14 14 19 19 14 14 18 18 6 6 20 20 6 6 17 17 16 16 21 21 16 16 18 18 16 16 36 36 17 17 37 37 20 20 38 38 2 2 4 4 4 4 4 5 5 5 5 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 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 19 19 7 7 7 13 13 9 9 9 9 13 13 13 13 14 14 16 16 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 17 17 17 17 20 20 20 20 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 3 15 8 9 10 5 14 1 7 1 7 4 14 4 14 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-177.7954 179.0997 0.8959 0.3682 -179.8605 -178.2996 1.4717 0.0741 179.8794 -179.5341 0.2712 0.0518 179.9741 -179.7157 0.2066 -0.2797 179.7976 179.914 -0.0087 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00137 0.00236 0.00291 0.00342 0.00401 0.00643 0.00808 0.01036 0.01470 0.01565 0.01751 0.01811 0.01913 0.01971 0.02120 0.02213 0.02424 0.02456 0.02535 0.02602 0.02747 0.02849 0.02892 0.02939 0.03220 0.03537 0.03739 0.04413 0.04436 0.04475 0.04561 0.04596 0.04643 0.04719 0.04822 0.05149 0.06377 0.06490 0.08428 0.09230 0.10918 0.11340 0.11884 0.11916 0.12080 0.12246 0.12301 0.12397 0.12448 0.14156 0.14645 0.14853 0.15154 0.15329 0.15424 0.15885 0.16189 0.17816 0.18113 0.18203 0.18386 0.18784 0.18823 0.19676 0.19747 0.20159 0.20663 0.21925 0.22309 0.22419 0.23634 0.24013 0.24484 0.26077 0.26980 0.27186 0.29170 0.29427 0.31005 0.32667 0.32928 0.33032 0.33227 0.33402 0.33473 0.33632 0.33676 0.33874 0.33921 0.34375 0.34549 0.34675 0.35194 0.35358 0.35644 0.35717 0.35836 0.36008 0.37083 0.39143 0.39950 0.40110 0.41387 0.43138 0.47045 0.47151 0.48071 0.50059 0.51132 0.51419 0.56355 0.62158 0.83403 0.87162 Angle between quadratic step and forces= 60.26 degrees. 1 2 0.00011962 0.00000002 0.00000002 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 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 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 2.28673 2.55199 1.83248 2.27495 2.79005 2.41711 2.61612 2.63011 1.90763 2.48836 2.57115 2.94990 2.92278 2.90147 2.90190 2.90082 2.07218 2.06055 2.06406 2.06397 2.06206 2.06942 2.06582 2.06642 2.06340 2.06376 2.79032 2.69844 2.59423 2.83207 2.69914 2.67758 2.67415 2.67714 2.04964 2.59820 2.04700 2.59847 2.04983 2.67527 2.04832 2.04805 1.87152 1.87036 1.90203 2.19955 2.17737 2.08023 1.90035 1.82503 1.90388 1.95374 1.96735 1.90757 1.95234 1.96781 1.82160 1.93351 1.88357 1.89913 2.20895 2.25803 1.81615 1.92575 1.92402 1.91742 1.89219 1.91249 1.89145 1.95026 1.93788 1.91722 1.90266 1.88043 1.87288 1.91030 1.95955 1.93841 1.87614 1.88972 1.88741 2.01091 2.17641 2.09533 2.02087 2.15126 2.10974 2.06019 2.13504 2.08186 2.12541 2.07671 2.08095 2.04950 2.08237 2.15109 2.09707 2.09770 2.08799 2.15988 1.95370 2.16591 2.09656 2.06154 2.12507 2.09820 2.07824 2.10674 2.10642 2.09279 2.08398 2.10184 2.09526 2.08609 0.05341 3.10599 -2.07033 0.02049 2.05937 -0.01174 -3.11811 -3.11508 0.01603 -0.06880 3.06231 -0.00348 3.10466 -3.05125 0.05688 -3.04961 0.03740 0.02650 -3.13179 1.03006 -3.06021 -1.00196 -0.97897 1.21395 -3.01099 -3.13801 -0.94509 1.11316 3.10875 -0.02195 -1.11983 2.03265 1.07242 -2.05828 -2.95887 -0.86941 1.21386 1.21121 -2.98252 -0.89924 -0.97316 1.11629 -3.08362 -0.97038 1.15799 -3.05638 3.10116 -1.05366 1.01516 1.02375 -3.13107 -1.06226 -3.11958 1.08166 -1.03399 -0.91652 -2.99847 1.16907 1.15149 -0.93047 -3.04611 2.75873 -0.32969 -0.34605 2.84872 -0.07696 2.94524 3.00738 -0.25361 0.05109 -3.12203 -2.97486 0.13521 2.18170 -1.04927 -1.08071 1.97150 -0.04850 3.11500 3.10982 -0.00986 -3.11929 0.01571 0.00604 3.14104 0.00713 -3.10311 3.12588 0.01564 0.00643 -3.13916 -3.11192 0.02569 0.00129 3.13949 -3.13346 0.00473 0.00090 3.14114 -3.13663 0.00361 -0.00488 3.13806 3.14009 -0.00015 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -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 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00001 0.00005 -0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00002 -0.00001 0.00000 -0.00001 -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 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00000 -0.00000 -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 0.00001 -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 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00010 -0.00003 -0.00021 -0.00020 0.00064 0.00065 0.00021 0.00014 -0.00062 -0.00069 0.00003 0.00004 0.00003 0.00001 0.00004 0.00006 0.00005 0.00005 0.00006 0.00006 0.00003 0.00005 0.00004 0.00015 0.00014 0.00014 0.00013 0.00016 0.00015 -0.00000 -0.00000 0.00000 0.00001 0.00002 0.00002 -0.00001 -0.00000 -0.00000 0.00004 0.00004 0.00004 0.00001 0.00002 0.00002 0.00002 0.00003 0.00003 -0.00000 0.00000 -0.00000 0.00001 0.00002 0.00001 0.00001 0.00001 0.00000 0.00002 0.00001 0.00009 0.00008 -0.00008 -0.00012 -0.00006 -0.00011 0.00004 0.00002 0.00009 0.00007 0.00021 0.00020 0.00016 0.00015 -0.00005 -0.00003 -0.00004 -0.00002 0.00003 0.00002 0.00001 0.00000 0.00002 0.00004 -0.00001 0.00002 0.00001 0.00001 0.00003 0.00003 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -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 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00001 0.00005 -0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00002 -0.00001 0.00000 -0.00001 -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 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00000 -0.00000 -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 0.00001 -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 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00010 -0.00003 -0.00021 -0.00020 0.00064 0.00065 0.00021 0.00014 -0.00062 -0.00069 0.00003 0.00004 0.00003 0.00001 0.00004 0.00006 0.00005 0.00005 0.00006 0.00006 0.00003 0.00005 0.00004 0.00015 0.00014 0.00014 0.00013 0.00016 0.00015 -0.00000 -0.00000 0.00000 0.00001 0.00002 0.00002 -0.00001 -0.00000 -0.00000 0.00004 0.00004 0.00004 0.00001 0.00002 0.00002 0.00002 0.00003 0.00003 -0.00000 0.00000 -0.00000 0.00001 0.00002 0.00001 0.00001 0.00001 0.00000 0.00002 0.00001 0.00009 0.00008 -0.00008 -0.00012 -0.00006 -0.00011 0.00004 0.00002 0.00009 0.00007 0.00021 0.00020 0.00016 0.00015 -0.00005 -0.00003 -0.00004 -0.00002 0.00003 0.00002 0.00001 0.00000 0.00002 0.00004 -0.00001 0.00002 0.00001 0.00001 0.00003 0.00003 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 2.28674 2.55200 1.83248 2.27495 2.79006 2.41711 2.61610 2.63010 1.90762 2.48836 2.57114 2.94990 2.92278 2.90147 2.90190 2.90082 2.07218 2.06055 2.06406 2.06397 2.06206 2.06942 2.06582 2.06642 2.06340 2.06376 2.79031 2.69845 2.59423 2.83206 2.69914 2.67758 2.67415 2.67714 2.04964 2.59820 2.04700 2.59847 2.04983 2.67527 2.04832 2.04805 1.87151 1.87036 1.90205 2.19957 2.17742 2.08023 1.90033 1.82503 1.90387 1.95375 1.96735 1.90757 1.95234 1.96783 1.82159 1.93351 1.88357 1.89913 2.20895 2.25804 1.81614 1.92575 1.92402 1.91742 1.89219 1.91248 1.89145 1.95026 1.93787 1.91723 1.90266 1.88042 1.87288 1.91030 1.95955 1.93841 1.87613 1.88972 1.88741 2.01090 2.17640 2.09534 2.02087 2.15126 2.10974 2.06018 2.13503 2.08187 2.12541 2.07671 2.08095 2.04950 2.08237 2.15109 2.09707 2.09769 2.08800 2.15988 1.95370 2.16591 2.09656 2.06154 2.12507 2.09819 2.07824 2.10674 2.10642 2.09279 2.08397 2.10184 2.09526 2.08609 0.05338 3.10596 -2.07036 0.02046 2.05934 -0.01184 -3.11814 -3.11529 0.01583 -0.06817 3.06296 -0.00328 3.10479 -3.05188 0.05619 -3.04959 0.03744 0.02653 -3.13178 1.03010 -3.06015 -1.00190 -0.97893 1.21401 -3.01093 -3.13798 -0.94504 1.11320 3.10890 -0.02181 -1.11969 2.03278 1.07258 -2.05814 -2.95887 -0.86941 1.21387 1.21123 -2.98250 -0.89922 -0.97317 1.11629 -3.08362 -0.97034 1.15803 -3.05634 3.10118 -1.05364 1.01517 1.02377 -3.13104 -1.06223 -3.11958 1.08166 -1.03399 -0.91650 -2.99845 1.16908 1.15149 -0.93046 -3.04611 2.75875 -0.32968 -0.34595 2.84880 -0.07703 2.94512 3.00731 -0.25372 0.05113 -3.12201 -2.97477 0.13528 2.18191 -1.04906 -1.08056 1.97166 -0.04856 3.11496 3.10979 -0.00988 -3.11926 0.01573 0.00605 3.14105 0.00714 -3.10308 3.12587 0.01565 0.00644 -3.13915 -3.11188 0.02572 0.00130 3.13949 -3.13345 0.00474 0.00090 3.14114 -3.13663 0.00361 -0.00489 3.13805 3.14009 -0.00016 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000004 0.000001 0.000735 0.000120 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.165305e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 2 2 3 4 4 5 5 5 6 6 7 7 7 8 8 8 10 10 10 11 11 11 12 12 12 13 14 15 15 16 16 17 17 18 20 20 21 21 22 22 23 9 19 40 19 7 13 9 13 34 14 16 8 9 10 11 12 24 25 26 27 28 29 30 31 32 33 14 15 18 19 17 20 18 21 35 22 36 23 37 23 38 39 1.2101 1.3505 0.9697 1.2039 1.4764 1.2791 1.3844 1.3918 1.0095 1.3168 1.3606 1.561 1.5467 1.5354 1.5356 1.535 1.0965 1.0904 1.0923 1.0922 1.0912 1.0951 1.0932 1.0935 1.0919 1.0921 1.4766 1.428 1.3728 1.4987 1.4283 1.4169 1.4151 1.4167 1.0846 1.3749 1.0832 1.3751 1.0847 1.4157 1.0839 1.0838 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 7 9 9 13 14 4 4 4 8 8 9 7 7 7 11 11 12 1 1 5 7 7 7 25 25 26 8 8 8 28 28 29 8 8 8 31 31 32 4 4 5 6 6 13 14 14 18 6 6 17 16 16 18 15 15 17 2 2 3 16 16 22 17 17 23 20 20 23 21 21 22 2 4 5 5 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 40 13 13 34 34 16 8 9 10 9 10 10 11 12 24 12 24 24 5 7 7 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 5 14 14 13 15 15 18 19 19 17 20 20 18 21 21 17 35 35 3 15 15 22 36 36 23 37 37 23 38 38 22 39 39 107.2302 107.1637 108.9785 126.0251 124.7539 119.1883 108.8818 104.5667 109.0842 111.9409 112.7207 109.2959 111.861 112.7473 104.37 110.7817 107.9208 108.8123 126.5637 129.3755 104.0576 110.3375 110.2383 109.8603 108.4145 109.5775 108.372 111.7415 111.0323 109.8488 109.0142 107.7406 107.3083 109.4521 112.274 111.0627 107.4947 108.2732 108.1406 115.2167 124.6992 120.0535 115.7874 123.2583 120.8794 118.0401 122.3286 119.282 121.7768 118.9866 119.2298 117.4276 119.3112 123.2485 120.1532 120.1891 119.6332 123.7522 111.9386 124.0977 120.1238 118.1175 121.7576 120.2177 119.0744 120.7074 120.6887 119.908 119.403 120.4264 120.0494 119.5241 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 40 40 13 13 13 7 7 13 13 34 34 9 9 34 34 16 16 14 14 4 4 4 9 9 9 10 10 10 4 4 8 8 10 10 4 4 4 8 8 8 9 9 9 7 7 7 12 12 12 24 24 24 7 7 7 11 11 11 24 24 24 4 4 5 5 6 6 13 13 14 14 19 19 14 14 18 18 6 6 20 20 6 6 17 17 16 16 21 21 16 16 18 18 16 16 36 36 17 17 37 37 20 20 38 2 2 4 4 4 4 4 5 5 5 5 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 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 19 19 7 7 7 13 13 9 9 9 9 13 13 13 13 14 14 16 16 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 17 17 17 17 20 20 20 20 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 3 15 8 9 10 5 14 1 7 1 7 4 14 4 14 13 15 17 20 11 12 24 11 12 24 11 12 24 1 5 1 5 1 5 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 6 15 6 15 18 19 18 19 17 35 17 35 2 3 2 3 18 21 18 21 22 36 22 36 15 35 15 35 23 37 23 37 23 38 23 38 22 39 22 39 21 39 21 3.0604 177.9602 -118.6209 1.1737 117.9933 -0.6725 -178.6545 -178.4809 0.9186 -3.9421 175.4574 -0.1996 177.8837 -174.824 3.2593 -174.73 2.1431 1.5182 -179.4383 59.0181 -175.337 -57.4079 -56.091 69.554 -172.5169 -179.7946 -54.1497 63.7794 178.1184 -1.2577 -64.1616 116.4624 61.4451 -117.931 -169.5306 -49.8137 69.5493 69.3974 -170.8858 -51.5227 -55.7582 63.9586 -176.6783 -55.5985 66.3479 -175.1179 177.6835 -60.37 58.1642 58.6564 -179.3972 -60.863 -178.7387 61.9743 -59.2433 -52.5125 -171.7995 66.9828 65.9753 -53.3117 -174.5294 158.0638 -18.8897 -19.827 163.2196 -4.4094 168.7499 172.3099 -14.5308 2.927 -178.8793 -170.4468 7.7469 125.0023 -60.1186 -61.9203 112.9588 -2.7789 178.4763 178.1798 -0.565 -178.722 0.9004 0.3463 179.9686 0.4084 -177.7954 179.0997 0.8959 0.3682 -179.8605 -178.2996 1.4717 0.0741 179.8794 -179.5341 0.2712 0.0518 179.9741 -179.7157 0.2066 -0.2797 179.7976 179.914 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 631 A 608 A 608 964 631 82 82 1904.7443005163 40 40 40 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0438604829 0.000000 7.066425 0.000000 6.080690 2.253781 0.000000 3.577950 3.511265 3.039987 0.000000 2.318788 5.315232 4.428832 2.256113 0.000000 5.047873 4.679947 4.349301 3.541125 2.777163 0.000000 2.496235 4.869375 4.188229 1.476433 2.312768 4.538259 0.000000 3.191733 5.245727 4.143999 2.471505 3.422746 5.642614 1.561019 0.000000 1.210087 5.864182 4.957225 2.391799 1.384390 4.123262 1.546669 2.575505 0.000000 3.105022 5.439487 5.307115 2.453496 3.382325 5.401270 1.535392 2.577918 2.513774 0.000000 3.636297 5.305130 3.615895 2.957749 3.468736 5.439954 2.565168 1.535621 3.025908 3.937508 0.000000 3.235265 6.726838 5.646757 3.850610 4.370579 6.895346 2.578032 1.535049 3.179593 3.034911 2.527302 0.000000 3.431792 3.929407 3.277241 1.279079 1.391797 2.367674 2.220471 3.312047 2.259839 3.288451 3.393388 4.605566 0.000000 4.760570 3.523423 3.142962 2.442664 2.485110 1.316786 3.663006 4.645703 3.654508 4.609490 4.488240 6.021643 1.476571 0.000000 5.947040 2.362630 2.391258 2.966223 3.771976 2.415648 4.401128 5.137612 4.775866 5.290775 4.918485 6.633588 2.526578 1.427954 0.000000 6.394652 5.010553 4.946040 4.709903 4.134884 1.360593 5.831734 6.897732 5.483719 6.638398 6.619122 8.205511 3.633478 2.309244 2.763798 0.000000 7.377700 4.326908 4.598247 5.065168 5.065697 2.436825 6.387922 7.323477 6.345621 7.179105 7.015305 8.749257 4.227587 2.755872 2.416353 1.428323 0.000000 7.146284 2.957145 3.384199 4.306335 4.883045 2.799037 5.738644 6.509387 6.009447 6.550509 6.226941 8.004366 3.759353 2.401394 1.372807 2.429954 1.415101 0.000000 6.201243 1.350455 1.203852 2.846679 4.335220 3.776632 4.235095 4.583497 5.008044 5.138817 4.361841 6.116374 3.004363 2.563964 1.498665 4.251557 3.780739 2.478539 0.000000 7.043907 6.410182 6.317134 5.915692 4.946085 2.393187 6.888982 8.019529 6.300935 7.638884 7.723191 9.228080 4.756025 3.597239 4.180426 1.416915 2.454438 3.727659 5.665288 0.000000 8.733643 5.337736 5.778388 6.466303 6.428895 3.711707 7.798742 8.731255 7.731356 8.544464 8.385688 10.164137 5.639983 4.170416 3.731979 2.455257 1.416680 2.491542 4.964462 2.813789 0.000000 8.417759 7.089527 7.177048 7.108864 6.297773 3.648710 8.171800 9.278050 7.656303 8.893531 8.941734 10.535219 6.005110 4.728076 5.014909 2.419388 2.805004 4.218541 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0.5288752 0.1576483 0.1320939 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 608 RedAO= T EigKep= 1.36D-06 NBF= 608 NBsUse= 604 1.00D-06 EigRej= 9.21D-07 NBFU= 604 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 624 624 624 624 624 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 1 1 -1048.35298172818 -1048.35298173 1 1.044063479784e+03 -6.253233536656e+03 2.256116635111e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414769304 LenY= 1414370512 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 40. Will process 41 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 12397 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 780000000 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 120 NMatS0= 120 NMatT0= 0 NMatD0= 120 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 76.00% of shell-pairs survive, threshold= 0.20 IRatSp=76. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 4.28D-14 1.00D-09 XBig12= 4.44D+02 9.67D+00. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 4.28D-14 1.00D-09 XBig12= 1.10D+02 2.06D+00. 120 vectors produced by pass 2 Test12= 4.28D-14 1.00D-09 XBig12= 1.12D+00 1.20D-01. 120 vectors produced by pass 3 Test12= 4.28D-14 1.00D-09 XBig12= 5.81D-03 6.14D-03. 120 vectors produced by pass 4 Test12= 4.28D-14 1.00D-09 XBig12= 1.70D-05 3.74D-04. 108 vectors produced by pass 5 Test12= 4.28D-14 1.00D-09 XBig12= 2.90D-08 1.26D-05. 48 vectors produced by pass 6 Test12= 4.28D-14 1.00D-09 XBig12= 4.31D-11 4.49D-07. 3 vectors produced by pass 7 Test12= 4.28D-14 1.00D-09 XBig12= 5.93D-14 2.55D-08. 1 vectors produced by pass 8 Test12= 4.28D-14 1.00D-09 XBig12= 7.31D-17 1.51D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 760 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 243.99 Bohr**3. 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2.56771 2.57737 2.58447 2.58949 2.59504 2.60528 2.62676 2.63242 2.65309 2.65843 2.66690 2.68048 2.68894 2.69929 2.70419 2.71231 2.71407 2.72256 2.73091 2.73585 2.74013 2.74595 2.74960 2.76776 2.77420 2.78748 2.79188 2.79969 2.81398 2.82083 2.82372 2.84696 2.85866 2.87466 2.87868 2.88751 2.90646 2.91162 2.92020 2.92084 2.92887 2.94230 2.95850 2.96752 2.97539 2.98208 2.99188 3.00681 3.01986 3.03422 3.04518 3.06310 3.06556 3.08813 3.11388 3.13939 3.16177 3.17752 3.19166 3.21033 3.21102 3.23520 3.27813 3.28741 3.30869 3.33682 3.36653 3.38358 3.39502 3.40901 3.42230 3.46051 3.47827 3.50239 3.51998 3.52258 3.57722 3.58313 3.60113 3.61466 3.65720 3.65837 3.76033 3.77721 3.79845 3.81039 3.81545 3.82685 3.84085 3.85593 3.86535 3.91131 3.93192 3.96861 3.98379 3.99126 4.01216 4.02321 4.07106 4.07322 4.07806 4.15504 4.17964 4.18454 4.26643 4.30768 4.35498 4.44633 4.51447 4.60427 4.80767 4.86263 4.92817 5.03073 5.11889 5.12866 5.16780 5.18369 5.29375 5.29673 5.41656 5.59447 5.82314 5.85814 23.58428 23.78376 23.80381 23.82790 23.84088 23.90200 23.91249 23.94454 23.95665 23.96868 23.97453 23.98961 23.99972 24.02506 24.10012 24.11579 24.16810 35.58216 35.70235 35.75651 49.87614 50.00574 50.06731 1-A. 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 O O O N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.333690 -0.090501 -0.177133 0.207341 -0.264285 0.187825 0.562744 -0.029442 -0.000767 -0.361358 -0.486264 -0.652286 -0.334864 -0.487596 0.031936 -1.045735 1.033957 0.194101 -0.339932 -0.235361 0.145103 -0.214801 -0.125405 0.149898 0.168857 0.153370 0.160755 0.180729 0.144946 0.139993 0.137926 0.138468 0.181026 0.325572 0.142655 0.132787 0.127184 0.137598 0.137348 0.257301 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O O N N N C C C C C C C C C C C C C C C C C -0.333690 0.166801 -0.177133 0.207341 0.061287 0.187825 0.562744 0.120456 -0.000767 0.121624 -0.020597 -0.194865 -0.334864 -0.487596 0.031936 -1.045735 1.033957 0.336756 -0.339932 -0.102574 0.272287 -0.077204 0.011943 0.00000 -2.06483212e+00 7.92002537e-01 -3.82953579e-01 3.54976888e+02 2.32419021e+01 2.25818649e+02 -2.90387834e+00 -7.15196077e+00 1.51159876e+02 -2.2570 -0.0005 0.0001 0.0007 1.7249 3.6269 19.9306 47.4833 54.2257 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 19.9256 47.4832 54.2254 64.6789 82.4989 88.7281 115.2558 141.1401 153.1807 176.4161 194.2954 208.5669 228.2081 244.8152 260.8638 268.6451 269.9735 289.1990 315.6380 331.6236 372.9473 384.7863 407.9589 428.9135 444.9693 485.7130 490.2189 523.5303 549.2335 563.1320 577.7422 588.9093 608.2480 612.7654 641.4412 655.2968 687.5985 718.5144 727.5894 753.1021 764.3956 776.1389 782.6006 803.3502 816.5165 864.1232 879.4254 892.2616 926.6541 941.1015 949.2998 955.0866 960.0917 975.6104 981.7654 1007.3315 1038.8828 1040.9491 1072.9902 1101.1630 1105.6276 1143.4164 1153.9508 1178.5742 1182.7733 1189.6808 1202.5931 1206.9145 1236.6639 1257.3218 1275.4343 1299.6445 1328.0881 1347.1021 1361.9675 1363.3974 1380.3837 1396.1604 1404.4702 1413.0457 1424.6649 1432.3326 1479.2348 1488.2051 1494.2016 1496.0286 1498.8316 1508.8957 1512.5792 1526.4880 1527.4315 1594.2682 1630.9347 1654.6941 1675.6949 1803.5321 1805.0055 3013.8991 3022.7246 3031.8642 3037.5459 3080.9414 3091.4033 3105.0383 3110.2753 3115.1891 3126.2254 3164.0087 3173.9256 3175.5772 3187.7970 3197.8041 3633.3447 3750.1222 4.9223 5.6400 5.5729 4.3597 3.8632 4.2427 4.7958 7.6090 7.3753 4.5342 3.7459 5.9583 1.0612 1.6810 1.3085 2.4437 3.7379 5.5427 2.3072 5.0088 4.1587 2.4819 3.9861 4.2317 3.0068 3.1668 3.0731 4.6826 1.2458 3.8355 5.1824 4.2821 1.5873 5.5201 5.9515 4.1196 4.9869 4.9289 5.2920 4.3755 2.0584 5.2106 2.6554 5.0514 5.4730 2.4596 1.5345 4.2194 3.5916 1.5011 1.6302 1.5065 3.9578 1.4263 1.3689 1.3118 2.4234 3.5626 1.6333 3.4862 2.3225 2.6592 1.7412 1.4810 2.4054 2.7043 1.7327 1.9277 1.8344 4.0034 1.9572 2.5227 2.8114 1.3679 2.0861 1.4791 4.5115 3.9466 1.2134 1.2339 3.2686 1.2731 3.0556 1.0565 2.7608 1.1276 1.0798 1.0452 1.0646 1.0547 3.3418 7.6343 6.5146 5.9606 10.6804 10.8908 10.5688 1.0795 1.0424 1.0361 1.0346 1.0998 1.1002 1.1031 1.1021 1.1001 1.1021 1.0871 1.0901 1.0914 1.0941 1.0967 1.0799 1.0642 0.0012 0.0075 0.0097 0.0107 0.0155 0.0197 0.0375 0.0893 0.1020 0.0831 0.0833 0.1527 0.0326 0.0594 0.0525 0.1039 0.1605 0.2731 0.1354 0.3245 0.3408 0.2165 0.3909 0.4587 0.3508 0.4402 0.4351 0.7562 0.2214 0.7166 1.0192 0.8750 0.3460 1.2212 1.4428 1.0423 1.3892 1.4993 1.6506 1.4621 0.7086 1.8493 0.9582 1.9207 2.1498 1.0821 0.6992 1.9792 1.8171 0.7833 0.8656 0.8097 2.1495 0.7999 0.7774 0.7843 1.5410 2.2745 1.1079 2.4906 1.6727 2.0484 1.3660 1.2121 1.9826 2.2551 1.4765 1.6544 1.6529 3.7288 1.8759 2.5105 2.9216 1.4626 2.2800 1.6199 5.0649 4.5326 1.4102 1.4515 3.9088 1.5389 3.9393 1.3786 3.6316 1.4869 1.4293 1.4020 1.4350 1.4481 4.5937 11.4326 10.2096 9.6156 17.6697 20.8717 20.2878 5.7773 5.6116 5.6112 5.6240 6.1507 6.1952 6.2664 6.2813 6.2900 6.3462 6.4120 6.4698 6.4843 6.5505 6.6078 8.3994 8.8182 0.6011 1.7646 2.6708 0.4241 0.2226 0.3816 0.2985 3.7892 0.4452 0.7599 0.7420 0.9428 0.0629 0.2337 0.8206 3.2791 0.2601 2.5174 1.7312 0.9843 0.6289 1.1222 2.5373 2.4635 3.8673 0.6764 12.5286 12.9643 63.0270 19.8742 22.0700 23.0463 86.2223 10.7579 5.9127 13.8577 9.2663 4.5206 23.9172 7.6390 12.7963 38.3443 32.8488 2.8849 19.3823 2.8111 4.3785 2.5620 1.2397 18.5147 8.7241 4.3070 6.5995 0.2980 3.7664 0.0248 15.1952 60.1480 28.6785 28.2707 49.7804 28.9033 70.1839 21.2034 48.9295 69.1120 82.7249 46.8715 5.4118 67.5804 11.2027 35.5976 16.5185 1.4478 37.8388 6.4633 5.0435 37.4086 6.3199 14.0407 171.9207 8.0392 8.2172 3.9784 51.0123 2.4623 7.4264 5.0686 3.3661 8.4808 11.6121 25.7660 34.1738 3.4241 75.4486 245.6291 584.2436 8.3086 26.0622 36.2073 23.6407 24.5808 37.9236 15.4933 24.2470 7.9712 11.3573 1.0257 2.7285 5.9960 14.1583 10.1391 68.8081 85.8096 -0.00 0.01 0.14 -0.11 0.12 0.19 0.05 -0.08 0.06 -0.01 -0.03 -0.02 0.01 0.03 0.14 0.00 0.01 0.04 -0.01 -0.04 -0.02 0.04 0.01 -0.13 -0.00 0.00 0.09 -0.09 -0.16 -0.04 0.12 0.10 -0.11 0.04 0.01 -0.18 0.00 0.00 0.06 0.00 0.01 0.06 -0.00 0.01 0.04 -0.00 0.00 -0.01 -0.00 -0.00 -0.05 -0.00 0.00 -0.02 -0.02 0.01 0.09 -0.00 0.00 -0.03 -0.00 -0.01 -0.12 -0.00 -0.00 -0.10 -0.00 -0.01 -0.14 0.01 -0.02 -0.20 -0.10 -0.17 -0.03 -0.13 -0.20 0.03 -0.10 -0.19 -0.13 0.12 0.09 -0.08 0.17 0.13 -0.04 0.15 0.15 -0.19 0.08 0.05 -0.25 -0.02 -0.04 -0.20 0.06 0.03 -0.12 0.01 0.05 0.19 -0.00 0.00 -0.04 0.00 0.00 -0.00 -0.00 -0.01 -0.15 -0.00 -0.01 -0.11 -0.00 -0.01 -0.19 -0.13 0.12 0.24 0.07 0.07 0.13 0.26 -0.20 -0.06 -0.04 -0.04 0.11 -0.05 -0.03 -0.01 0.01 -0.04 -0.01 -0.05 -0.05 -0.08 -0.02 0.02 0.00 -0.04 0.10 -0.06 0.03 0.03 0.05 -0.05 -0.03 -0.00 0.00 0.11 -0.05 -0.00 0.17 -0.08 -0.03 -0.06 -0.02 -0.03 -0.06 -0.03 0.01 -0.05 0.05 -0.04 -0.01 -0.05 -0.01 0.01 0.06 0.02 -0.01 0.11 0.07 -0.09 0.04 -0.08 0.00 -0.14 -0.01 0.06 0.11 -0.07 0.05 -0.10 -0.04 0.07 0.03 -0.10 0.08 -0.09 -0.02 -0.00 0.01 -0.05 -0.10 0.03 -0.10 -0.04 -0.06 -0.03 0.05 -0.03 0.08 0.12 -0.01 -0.02 0.17 -0.09 -0.01 0.23 -0.12 -0.03 0.17 -0.10 0.06 0.18 -0.06 0.04 -0.05 0.03 0.04 0.01 0.19 -0.10 -0.02 -0.24 0.02 0.08 0.21 -0.10 0.06 -0.17 -0.03 0.11 0.06 0.31 -0.24 -0.08 0.00 -0.01 -0.15 0.15 -0.13 -0.11 -0.11 0.10 0.07 -0.03 0.04 0.14 0.01 -0.00 0.05 -0.00 0.00 0.18 -0.03 0.04 0.02 0.04 -0.01 -0.01 -0.00 0.01 -0.04 -0.14 0.12 -0.03 0.12 -0.05 0.02 0.02 -0.04 -0.11 -0.01 0.01 0.13 -0.01 0.00 0.14 -0.01 -0.00 0.05 -0.01 -0.00 0.09 -0.00 -0.01 -0.04 -0.00 -0.01 -0.04 0.00 -0.00 0.01 -0.01 0.00 0.11 -0.00 -0.02 -0.18 -0.01 -0.01 -0.03 -0.00 -0.02 -0.18 0.03 0.00 0.02 -0.14 0.12 -0.13 -0.19 0.16 0.01 -0.17 0.15 0.01 0.13 -0.01 0.09 0.10 -0.06 -0.01 0.17 -0.10 0.01 0.08 -0.08 -0.14 -0.04 -0.02 -0.14 0.02 -0.05 -0.15 0.03 -0.03 0.02 -0.01 -0.01 -0.13 -0.01 0.01 0.22 0.00 -0.03 -0.30 -0.01 -0.00 -0.03 -0.00 -0.03 -0.30 0.17 -0.14 -0.14 0.07 0.03 -0.03 0.03 0.03 0.10 0.05 -0.16 0.03 -0.04 -0.05 -0.06 0.04 -0.04 -0.01 -0.02 -0.04 0.05 -0.01 0.01 -0.03 -0.09 0.06 0.02 0.04 -0.00 -0.03 0.05 0.04 -0.01 -0.11 -0.07 0.03 -0.03 0.19 -0.01 -0.01 -0.06 -0.03 -0.00 -0.06 -0.00 0.03 -0.05 -0.06 -0.02 0.00 0.04 0.01 0.01 -0.10 0.04 -0.02 -0.14 0.04 -0.07 0.02 -0.05 0.04 0.17 0.02 0.04 -0.14 -0.05 0.08 0.15 -0.01 0.07 -0.02 -0.18 0.08 0.07 0.08 0.08 0.02 0.10 0.02 -0.05 0.03 0.06 0.01 -0.16 -0.19 0.05 0.01 -0.10 -0.02 -0.18 -0.02 0.05 -0.10 0.20 0.05 -0.02 0.32 0.00 0.06 0.16 -0.09 0.07 -0.05 0.03 0.06 -0.01 -0.20 -0.08 0.04 0.29 0.05 0.04 -0.26 -0.07 0.10 0.25 -0.01 0.10 -0.05 0.03 0.02 0.18 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oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read ou 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction imazaquin CONF2 gas Redundant internal coordinates found in file. (old form). 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 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 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0.5288752 0.1576483 0.1320939 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 608 RedAO= T EigKep= 1.36D-06 NBF= 608 NBsUse= 604 1.00D-06 EigRej= 9.21D-07 NBFU= 604 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 624 624 624 624 624 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 1 1 -1048.35298172819 -1048.35298172828 -0.000000000094 -1048.35298173 2 1.044063480895e+03 -6.253233540518e+03 2.256116637861e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414769304 LenY= 1414370512 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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1.54364 1.55201 1.55654 1.56228 1.56789 1.57696 1.58093 1.58688 1.59402 1.60368 1.60924 1.61407 1.62103 1.63234 1.63750 1.64928 1.65510 1.65815 1.66859 1.66964 1.67805 1.68615 1.70386 1.71014 1.72040 1.72681 1.73212 1.74192 1.74859 1.75646 1.76569 1.77109 1.77719 1.78907 1.79338 1.80592 1.81137 1.82583 1.82898 1.84035 1.84557 1.87319 1.87591 1.88407 1.88684 1.89087 1.89530 1.91093 1.91690 1.91988 1.93755 1.94841 1.95916 1.96524 1.97689 1.98653 2.00498 2.01502 2.01733 2.03553 2.04204 2.05489 2.05690 2.06124 2.07164 2.08499 2.10661 2.11668 2.13184 2.16992 2.17834 2.18207 2.18944 2.19744 2.21446 2.23009 2.24256 2.24630 2.26368 2.27100 2.28465 2.31721 2.32221 2.35299 2.36539 2.37781 2.39814 2.40523 2.40966 2.42196 2.44998 2.45258 2.48277 2.48658 2.50706 2.51766 2.52527 2.53118 2.53712 2.53828 2.55731 2.56771 2.57737 2.58447 2.58949 2.59504 2.60528 2.62676 2.63242 2.65309 2.65843 2.66690 2.68048 2.68894 2.69929 2.70419 2.71231 2.71407 2.72256 2.73091 2.73585 2.74013 2.74595 2.74960 2.76776 2.77420 2.78748 2.79188 2.79969 2.81398 2.82083 2.82372 2.84696 2.85866 2.87466 2.87868 2.88751 2.90646 2.91162 2.92020 2.92084 2.92887 2.94230 2.95850 2.96752 2.97539 2.98208 2.99188 3.00681 3.01986 3.03422 3.04518 3.06310 3.06556 3.08813 3.11388 3.13939 3.16177 3.17752 3.19166 3.21033 3.21102 3.23520 3.27813 3.28741 3.30869 3.33682 3.36653 3.38358 3.39502 3.40901 3.42230 3.46051 3.47827 3.50239 3.51998 3.52258 3.57722 3.58313 3.60113 3.61466 3.65720 3.65837 3.76033 3.77721 3.79845 3.81039 3.81545 3.82685 3.84085 3.85593 3.86535 3.91131 3.93192 3.96861 3.98379 3.99126 4.01216 4.02321 4.07106 4.07322 4.07806 4.15504 4.17964 4.18454 4.26643 4.30768 4.35498 4.44633 4.51447 4.60427 4.80767 4.86263 4.92817 5.03073 5.11889 5.12866 5.16780 5.18369 5.29375 5.29673 5.41656 5.59447 5.82314 5.85814 23.58428 23.78376 23.80381 23.82790 23.84088 23.90200 23.91249 23.94454 23.95665 23.96868 23.97453 23.98961 23.99972 24.02506 24.10012 24.11579 24.16810 35.58216 35.70235 35.75651 49.87614 50.00574 50.06731 1-A. 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 O O O N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.333690 -0.090501 -0.177133 0.207341 -0.264285 0.187825 0.562745 -0.029442 -0.000767 -0.361358 -0.486264 -0.652286 -0.334864 -0.487597 0.031936 -1.045735 1.033958 0.194101 -0.339932 -0.235361 0.145103 -0.214801 -0.125405 0.149898 0.168857 0.153369 0.160755 0.180729 0.144946 0.139993 0.137926 0.138468 0.181026 0.325572 0.142655 0.132787 0.127184 0.137598 0.137348 0.257301 -0.00000 -5.2483 2.0131 -0.9734 5.7048 -118.8199 -131.6753 -140.6571 10.6741 -3.9390 -3.2929 11.5642 -1.2912 -10.2730 10.6741 -3.9390 -3.2929 -129.7150 69.4761 -3.7915 -51.2809 38.4233 -7.3784 26.3131 -6.7361 -11.6701 2.3893 -7739.1085 -1848.5356 -649.9092 214.2995 -31.7843 154.5350 -71.5186 -4.7831 -4.5066 -1759.3207 -1581.8019 -477.7197 3.1057 -37.0988 -18.7078 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-HAMILTON38 ALCAMI 2024-09-07T00:00:00.000 0 Wavefunction imazaquin CONF2 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1048.3529817 RMSD=8.521e-09 Dipole=-2.0100619,-0.8753782,0.4804407 Quadrupole=9.5163442,-1.775785,-7.7405592,-7.4811648,2.5740628,-2.1744488 PG=C01 [X(C17H17N3O3)] 0 3.1528881526 2.806614489 -0.3960793205 0 -0.147882138 -3.2873609262 0.9833178519 0 0.5227102349 -2.634602324 -1.0669845932 0 1.6508001642 -0.3061882423 0.5290803667 0 1.1171209486 1.6970183331 -0.3610850456 0 -1.5668347531 1.0466636994 -0.0677327858 0 2.9060206549 0.4652808029 0.433620285 0 3.8965470731 -0.2954387331 -0.5028320233 0 2.4805692841 1.8284705636 -0.1604240081 0 3.4712425246 0.6809894967 1.8447977246 0 3.3139247006 -0.4958856324 -1.9094249576 0 5.2767063075 0.3726290373 -0.5750993868 0 0.7164034548 0.4344454454 0.0660374538 0 -0.7082318651 0.0510017529 0.0056395013 0 -1.1028615072 -1.3186050711 0.0922307399 0 -2.8997858391 0.7784313718 -0.017682772 0 -3.3937602017 -0.5519122741 0.1444336427 0 -2.4430320535 -1.5989925504 0.1918598142 0 -0.1285004988 -2.4453447478 -0.0723156441 0 -3.8201131143 1.8518790447 -0.1090941009 0 -4.7916980137 -0.7679590587 0.2223861612 0 -5.1715929655 1.610322161 -0.0347303537 0 -5.661886924 0.2931219754 0.1349241178 0 4.0055877588 -1.2830103421 -0.0389014476 0 4.2909767447 1.3995522522 1.818954924 0 2.6942688128 1.0676369413 2.5079940776 0 3.8290349444 -0.267955586 2.2502561246 0 2.3502072787 -1.0067739556 -1.8787169812 0 3.1933463577 0.4626110601 -2.4251439332 0 3.9948056287 -1.1048983694 -2.5098915441 0 5.9178038629 -0.1891655325 -1.2600274626 0 5.7758240863 0.3974938595 0.3957344425 0 5.1977390251 1.3977857869 -0.9431847362 0 0.4913627554 2.4220051118 -0.6802369721 0 -2.7804155916 -2.6262118622 0.2778904846 0 -3.4258233139 2.8533674047 -0.2312788907 0 -5.1625455673 -1.7795742356 0.3477981838 0 -5.8724600711 2.4343391411 -0.1031035146 0 -6.7308414413 0.1246697649 0.1944743467 0 0.4787876225 -4.0022298049 0.7920738269 Gaussian 16 7-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 114 C1[X(C17H17N3O3)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td=(singlets,nstates=10) 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 0 294.2001999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;4;5;6;1;2;3;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nO0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.1529,2.8066,-.3961;-.1479,-3.2874,.9833;.5227,-2.6346,-1.067;1.6508,-.3062,.5291;1.1171,1.697,-.3611;-1.5668,1.0467,-.0677;2.906,.4653,.4336;3.8965,-.2954,-.5028;2.4806,1.8285,-.1604;3.4712,.681,1.8448;3.3139,-.4959,-1.9094;5.2767,.3726,-.5751;.7164,.4344,.066;-.7082,.051,.0056;-1.1029,-1.3186,.0922;-2.8998,.7784,-.0177;-3.3938,-.5519,.1444;-2.443,-1.599,.1919;-.1285,-2.4453,-.0723;-3.8201,1.8519,-.1091;-4.7917,-.768,.2224;-5.1716,1.6103,-.0347;-5.6619,.2931,.1349;4.0056,-1.283,-.0389;4.291,1.3996,1.819;2.6943,1.0676,2.508;3.829,-.268,2.2503;2.3502,-1.0068,-1.8787;3.1933,.4626,-2.4251;3.9948,-1.1049,-2.5099;5.9178,-.1892,-1.26;5.7758,.3975,.3957;5.1977,1.3978,-.9432;.4914,2.422,-.6802;-2.7804,-2.6262,.2779;-3.4258,2.8534,-.2313;-5.1625,-1.7796,.3478;-5.8725,2.4343,-.1031;-6.7308,.1247,.1945;.4788,-4.0022,.7921; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum imazaquin CONF2 gas Redundant internal coordinates found in file. (old form). 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 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 631 A 608 A 608 964 631 82 82 1904.7443005163 40 40 40 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0438604829 0.000000 7.066425 0.000000 6.080690 2.253781 0.000000 3.577950 3.511265 3.039987 0.000000 2.318788 5.315232 4.428832 2.256113 0.000000 5.047873 4.679947 4.349301 3.541125 2.777163 0.000000 2.496235 4.869375 4.188229 1.476433 2.312768 4.538259 0.000000 3.191733 5.245727 4.143999 2.471505 3.422746 5.642614 1.561019 0.000000 1.210087 5.864182 4.957225 2.391799 1.384390 4.123262 1.546669 2.575505 0.000000 3.105022 5.439487 5.307115 2.453496 3.382325 5.401270 1.535392 2.577918 2.513774 0.000000 3.636297 5.305130 3.615895 2.957749 3.468736 5.439954 2.565168 1.535621 3.025908 3.937508 0.000000 3.235265 6.726838 5.646757 3.850610 4.370579 6.895346 2.578032 1.535049 3.179593 3.034911 2.527302 0.000000 3.431792 3.929407 3.277241 1.279079 1.391797 2.367674 2.220471 3.312047 2.259839 3.288451 3.393388 4.605566 0.000000 4.760570 3.523423 3.142962 2.442664 2.485110 1.316786 3.663006 4.645703 3.654508 4.609490 4.488240 6.021643 1.476571 0.000000 5.947040 2.362630 2.391258 2.966223 3.771976 2.415648 4.401128 5.137612 4.775866 5.290775 4.918485 6.633588 2.526578 1.427954 0.000000 6.394652 5.010553 4.946040 4.709903 4.134884 1.360593 5.831734 6.897732 5.483719 6.638398 6.619122 8.205511 3.633478 2.309244 2.763798 0.000000 7.377700 4.326908 4.598247 5.065168 5.065697 2.436825 6.387922 7.323477 6.345621 7.179105 7.015305 8.749257 4.227587 2.755872 2.416353 1.428323 0.000000 7.146284 2.957145 3.384199 4.306335 4.883045 2.799037 5.738644 6.509387 6.009447 6.550509 6.226941 8.004366 3.759353 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4.192816 4.723734 3.874815 2.611859 4.162645 6.039876 2.118690 1.096549 3.467241 2.773291 2.144020 2.155085 3.712061 4.899150 5.110256 7.206537 7.437638 6.460479 4.294511 8.430543 8.816223 9.622476 9.796656 0.000000 2.860323 6.509141 6.229196 3.397626 3.861919 6.164258 2.170281 2.901597 2.716521 1.090396 4.295129 2.785270 4.096550 5.486236 6.281994 7.447556 8.103543 7.548880 6.155641 8.349356 9.473232 9.644729 10.154784 3.275549 0.000000 3.415848 5.419268 5.585939 2.625323 3.333936 4.979138 2.170414 3.516891 2.782982 1.092252 4.726750 4.081358 3.205626 4.344230 5.093944 6.144602 6.728555 6.234361 5.192982 7.064089 8.039472 8.284427 8.721048 3.705641 1.770429 0.000000 4.112572 5.151486 5.247560 2.776439 4.246728 6.018032 2.165585 2.754053 3.467671 1.092204 4.197647 3.238632 3.866866 5.072162 5.484938 7.177430 7.528870 6.734054 5.079119 8.280682 8.870135 9.474196 9.739971 2.510329 1.783254 1.771420 0.000000 4.169465 4.430888 2.578465 2.603359 3.336795 4.779068 2.796923 2.188658 3.317851 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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 0 294.2001999999998 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0.5288752 0.1576483 0.1320939 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 608 RedAO= T EigKep= 1.36D-06 NBF= 608 NBsUse= 604 1.00D-06 EigRej= 9.21D-07 NBFU= 604 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 624 624 624 624 624 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 1 1 -1048.35298172818 -1048.35298172812 0.000000000063 -1048.35298173 2 1.044063480895e+03 -6.253233540518e+03 2.256116637861e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414769304 LenY= 1414370512 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 3.6610 338.66 0.0028 0.000 81 83 0.11473 82 83 0.66780 82 84 -0.15302 -1048.21844084 2 Singlet-A 3.8899 318.73 0.0883 0.000 80 83 -0.27128 80 84 0.16393 81 83 0.59433 81 84 0.12242 82 83 -0.10352 82 84 -0.11399 3 Singlet-A 4.0847 303.53 0.0410 0.000 79 83 0.13249 79 84 0.12610 80 83 0.57358 81 83 0.30301 81 84 -0.14872 4 Singlet-A 4.2226 293.62 0.0016 0.000 76 83 0.10188 78 83 -0.37131 79 83 0.48200 80 83 -0.11794 80 84 -0.19556 82 84 0.22091 5 Singlet-A 4.2897 289.03 0.0126 0.000 78 83 0.16353 81 83 0.10810 81 84 0.20717 82 83 0.15503 82 84 0.59760 6 Singlet-A 4.3873 282.60 0.0110 0.000 78 83 0.49630 79 83 0.20347 80 83 -0.21200 80 84 -0.27232 81 84 -0.25710 7 Singlet-A 4.4780 276.88 0.0292 0.000 78 83 0.11572 79 83 0.15376 79 84 0.10502 80 84 -0.27824 81 84 0.57515 82 84 -0.17161 8 Singlet-A 4.9248 251.76 0.0285 0.000 78 84 0.52618 79 84 -0.41521 9 Singlet-A 4.9839 248.77 0.2714 0.000 77 83 0.54615 78 84 0.12318 79 83 -0.26223 80 84 -0.29677 10 Singlet-A 5.1490 240.79 0.0986 0.000 76 83 0.51125 76 84 -0.10791 77 83 0.11843 77 84 0.12560 78 83 0.14597 78 84 -0.15660 79 84 -0.18363 80 84 0.10004 82 86 0.19929 82 87 -0.14270 PT34273S Sat Sep 7 06:18:59 2024 -19.18819 -19.13014 -19.10724 -14.36150 -14.34316 -14.30925 -10.32883 -10.28275 -10.26452 -10.25546 -10.24021 -10.22581 -10.22358 -10.22018 -10.21900 -10.20693 -10.20543 -10.20497 -10.20067 -10.18012 -10.16745 -10.15013 -10.14771 -1.12973 -1.06268 -1.04126 -1.00911 -0.97946 -0.89166 -0.88213 -0.84983 -0.81602 -0.79059 -0.77775 -0.74854 -0.70811 -0.69572 -0.67665 -0.65752 -0.64305 -0.62918 -0.61876 -0.60979 -0.56631 -0.55834 -0.54912 -0.54608 -0.51113 -0.50317 -0.49965 -0.48612 -0.47853 -0.46936 -0.46038 -0.45651 -0.45131 -0.44505 -0.44336 -0.43570 -0.42622 -0.42143 -0.41128 -0.39291 -0.39036 -0.38918 -0.38596 -0.38176 -0.37858 -0.37083 -0.35421 -0.34618 -0.33858 -0.33719 -0.33349 -0.32855 -0.31464 -0.30800 -0.29358 -0.28128 -0.26410 -0.25655 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1.27521 1.29361 1.29980 1.31083 1.32103 1.32882 1.34319 1.35987 1.36254 1.38073 1.38845 1.41077 1.43676 1.45565 1.46083 1.46294 1.47158 1.47952 1.48681 1.48872 1.49835 1.50517 1.51415 1.51978 1.53431 1.54291 1.54364 1.55201 1.55654 1.56228 1.56789 1.57696 1.58093 1.58688 1.59402 1.60368 1.60924 1.61407 1.62103 1.63234 1.63750 1.64928 1.65510 1.65815 1.66859 1.66964 1.67805 1.68615 1.70386 1.71014 1.72040 1.72681 1.73212 1.74192 1.74859 1.75646 1.76569 1.77109 1.77719 1.78907 1.79338 1.80592 1.81137 1.82583 1.82898 1.84035 1.84557 1.87319 1.87591 1.88407 1.88684 1.89087 1.89530 1.91093 1.91690 1.91988 1.93755 1.94841 1.95916 1.96524 1.97689 1.98653 2.00498 2.01502 2.01733 2.03553 2.04204 2.05489 2.05690 2.06124 2.07164 2.08499 2.10661 2.11668 2.13184 2.16992 2.17834 2.18207 2.18944 2.19744 2.21446 2.23009 2.24256 2.24630 2.26368 2.27100 2.28465 2.31721 2.32221 2.35299 2.36539 2.37781 2.39814 2.40523 2.40966 2.42196 2.44998 2.45258 2.48277 2.48658 2.50706 2.51766 2.52527 2.53118 2.53712 2.53828 2.55731 2.56771 2.57737 2.58447 2.58949 2.59504 2.60528 2.62676 2.63242 2.65309 2.65843 2.66690 2.68048 2.68894 2.69929 2.70419 2.71231 2.71407 2.72256 2.73091 2.73585 2.74013 2.74595 2.74960 2.76776 2.77420 2.78748 2.79188 2.79969 2.81398 2.82083 2.82372 2.84696 2.85866 2.87466 2.87868 2.88751 2.90646 2.91162 2.92020 2.92084 2.92887 2.94230 2.95850 2.96752 2.97539 2.98208 2.99188 3.00681 3.01986 3.03422 3.04518 3.06310 3.06556 3.08813 3.11388 3.13939 3.16177 3.17752 3.19166 3.21033 3.21102 3.23520 3.27813 3.28741 3.30869 3.33682 3.36653 3.38358 3.39502 3.40901 3.42230 3.46051 3.47827 3.50239 3.51998 3.52258 3.57722 3.58313 3.60113 3.61466 3.65720 3.65837 3.76033 3.77721 3.79845 3.81039 3.81545 3.82685 3.84085 3.85593 3.86535 3.91131 3.93192 3.96861 3.98379 3.99126 4.01216 4.02321 4.07106 4.07322 4.07806 4.15504 4.17964 4.18454 4.26643 4.30768 4.35498 4.44633 4.51447 4.60427 4.80767 4.86263 4.92817 5.03073 5.11889 5.12866 5.16780 5.18369 5.29375 5.29673 5.41656 5.59447 5.82314 5.85814 23.58428 23.78376 23.80381 23.82790 23.84088 23.90200 23.91249 23.94454 23.95665 23.96868 23.97453 23.98961 23.99972 24.02506 24.10012 24.11579 24.16810 35.58216 35.70235 35.75651 49.87614 50.00574 50.06731 1-A. 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 O O O N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.333690 -0.090501 -0.177133 0.207341 -0.264285 0.187825 0.562745 -0.029442 -0.000767 -0.361358 -0.486264 -0.652286 -0.334864 -0.487597 0.031936 -1.045735 1.033958 0.194101 -0.339932 -0.235361 0.145103 -0.214801 -0.125405 0.149898 0.168857 0.153369 0.160755 0.180729 0.144946 0.139993 0.137926 0.138468 0.181026 0.325572 0.142655 0.132787 0.127184 0.137598 0.137348 0.257301 -0.00000 -5.2483 2.0131 -0.9734 5.7048 -118.8199 -131.6753 -140.6571 10.6741 -3.9390 -3.2929 11.5642 -1.2912 -10.2730 10.6741 -3.9390 -3.2929 -129.7150 69.4761 -3.7915 -51.2809 38.4233 -7.3784 26.3131 -6.7361 -11.6701 2.3893 -7739.1085 -1848.5356 -649.9092 214.2995 -31.7843 154.5350 -71.5186 -4.7831 -4.5066 -1759.3207 -1581.8019 -477.7197 3.1057 -37.0988 -18.7078 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-HAMILTON38 ALCAMI 2024-09-07T00:00:00.000 0 Electronic spectrum imazaquin CONF2 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1048.3529817 RMSD=8.513e-09 PG=C01 [X(C17H17N3O3)] 0 3.1528881526 2.806614489 -0.3960793205 0 -0.147882138 -3.2873609262 0.9833178519 0 0.5227102349 -2.634602324 -1.0669845932 0 1.6508001642 -0.3061882423 0.5290803667 0 1.1171209486 1.6970183331 -0.3610850456 0 -1.5668347531 1.0466636994 -0.0677327858 0 2.9060206549 0.4652808029 0.433620285 0 3.8965470731 -0.2954387331 -0.5028320233 0 2.4805692841 1.8284705636 -0.1604240081 0 3.4712425246 0.6809894967 1.8447977246 0 3.3139247006 -0.4958856324 -1.9094249576 0 5.2767063075 0.3726290373 -0.5750993868 0 0.7164034548 0.4344454454 0.0660374538 0 -0.7082318651 0.0510017529 0.0056395013 0 -1.1028615072 -1.3186050711 0.0922307399 0 -2.8997858391 0.7784313718 -0.017682772 0 -3.3937602017 -0.5519122741 0.1444336427 0 -2.4430320535 -1.5989925504 0.1918598142 0 -0.1285004988 -2.4453447478 -0.0723156441 0 -3.8201131143 1.8518790447 -0.1090941009 0 -4.7916980137 -0.7679590587 0.2223861612 0 -5.1715929655 1.610322161 -0.0347303537 0 -5.661886924 0.2931219754 0.1349241178 0 4.0055877588 -1.2830103421 -0.0389014476 0 4.2909767447 1.3995522522 1.818954924 0 2.6942688128 1.0676369413 2.5079940776 0 3.8290349444 -0.267955586 2.2502561246 0 2.3502072787 -1.0067739556 -1.8787169812 0 3.1933463577 0.4626110601 -2.4251439332 0 3.9948056287 -1.1048983694 -2.5098915441 0 5.9178038629 -0.1891655325 -1.2600274626 0 5.7758240863 0.3974938595 0.3957344425 0 5.1977390251 1.3977857869 -0.9431847362 0 0.4913627554 2.4220051118 -0.6802369721 0 -2.7804155916 -2.6262118622 0.2778904846 0 -3.4258233139 2.8533674047 -0.2312788907 0 -5.1625455673 -1.7795742356 0.3477981838 0 -5.8724600711 2.4343391411 -0.1031035146 0 -6.7308414413 0.1246697649 0.1944743467 0 0.4787876225 -4.0022298049 0.7920738269 Gaussian 16 7-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 114 C1[X(C17H17N3O3)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 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 0 294.2001999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;4;5;6;1;2;3;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nO0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.1529,2.8066,-.3961;-.1479,-3.2874,.9833;.5227,-2.6346,-1.067;1.6508,-.3062,.5291;1.1171,1.697,-.3611;-1.5668,1.0467,-.0677;2.906,.4653,.4336;3.8965,-.2954,-.5028;2.4806,1.8285,-.1604;3.4712,.681,1.8448;3.3139,-.4959,-1.9094;5.2767,.3726,-.5751;.7164,.4344,.066;-.7082,.051,.0056;-1.1029,-1.3186,.0922;-2.8998,.7784,-.0177;-3.3938,-.5519,.1444;-2.443,-1.599,.1919;-.1285,-2.4453,-.0723;-3.8201,1.8519,-.1091;-4.7917,-.768,.2224;-5.1716,1.6103,-.0347;-5.6619,.2931,.1349;4.0056,-1.283,-.0389;4.291,1.3996,1.819;2.6943,1.0676,2.508;3.829,-.268,2.2503;2.3502,-1.0068,-1.8787;3.1933,.4626,-2.4251;3.9948,-1.1049,-2.5099;5.9178,-.1892,-1.26;5.7758,.3975,.3957;5.1977,1.3978,-.9432;.4914,2.422,-.6802;-2.7804,-2.6262,.2779;-3.4258,2.8534,-.2313;-5.1625,-1.7796,.3478;-5.8725,2.4343,-.1031;-6.7308,.1247,.1945;.4788,-4.0022,.7921; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point imazaquin CONF2 gas Redundant internal coordinates found in file. (old form). 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 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1188 A 1050 A 1050 1521 1188 82 82 1904.7443005163 40 40 40 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0438604829 0.000000 7.066425 0.000000 6.080690 2.253781 0.000000 3.577950 3.511265 3.039987 0.000000 2.318788 5.315232 4.428832 2.256113 0.000000 5.047873 4.679947 4.349301 3.541125 2.777163 0.000000 2.496235 4.869375 4.188229 1.476433 2.312768 4.538259 0.000000 3.191733 5.245727 4.143999 2.471505 3.422746 5.642614 1.561019 0.000000 1.210087 5.864182 4.957225 2.391799 1.384390 4.123262 1.546669 2.575505 0.000000 3.105022 5.439487 5.307115 2.453496 3.382325 5.401270 1.535392 2.577918 2.513774 0.000000 3.636297 5.305130 3.615895 2.957749 3.468736 5.439954 2.565168 1.535621 3.025908 3.937508 0.000000 3.235265 6.726838 5.646757 3.850610 4.370579 6.895346 2.578032 1.535049 3.179593 3.034911 2.527302 0.000000 3.431792 3.929407 3.277241 1.279079 1.391797 2.367674 2.220471 3.312047 2.259839 3.288451 3.393388 4.605566 0.000000 4.760570 3.523423 3.142962 2.442664 2.485110 1.316786 3.663006 4.645703 3.654508 4.609490 4.488240 6.021643 1.476571 0.000000 5.947040 2.362630 2.391258 2.966223 3.771976 2.415648 4.401128 5.137612 4.775866 5.290775 4.918485 6.633588 2.526578 1.427954 0.000000 6.394652 5.010553 4.946040 4.709903 4.134884 1.360593 5.831734 6.897732 5.483719 6.638398 6.619122 8.205511 3.633478 2.309244 2.763798 0.000000 7.377700 4.326908 4.598247 5.065168 5.065697 2.436825 6.387922 7.323477 6.345621 7.179105 7.015305 8.749257 4.227587 2.755872 2.416353 1.428323 0.000000 7.146284 2.957145 3.384199 4.306335 4.883045 2.799037 5.738644 6.509387 6.009447 6.550509 6.226941 8.004366 3.759353 2.401394 1.372807 2.429954 1.415101 0.000000 6.201243 1.350455 1.203852 2.846679 4.335220 3.776632 4.235095 4.583497 5.008044 5.138817 4.361841 6.116374 3.004363 2.563964 1.498665 4.251557 3.780739 2.478539 0.000000 7.043907 6.410182 6.317134 5.915692 4.946085 2.393187 6.888982 8.019529 6.300935 7.638884 7.723191 9.228080 4.756025 3.597239 4.180426 1.416915 2.454438 3.727659 5.665288 0.000000 8.733643 5.337736 5.778388 6.466303 6.428895 3.711707 7.798742 8.731255 7.731356 8.544464 8.385688 10.164137 5.639983 4.170416 3.731979 2.455257 1.416680 2.491542 4.964462 2.813789 0.000000 8.417759 7.089527 7.177048 7.108864 6.297773 3.648710 8.171800 9.278050 7.656303 8.893531 8.941734 10.535219 6.005110 4.728076 5.014909 2.419388 2.805004 4.218541 6.471679 1.374910 2.422117 0.000000 9.181496 6.629018 6.947330 7.347784 6.940598 4.168734 8.574841 9.597750 8.291207 9.299901 9.239431 10.961901 6.380228 4.961253 4.835721 2.808561 2.420449 3.734216 6.177420 2.425160 1.375053 1.415693 0.000000 4.192816 4.723734 3.874815 2.611859 4.162645 6.039876 2.118690 1.096549 3.467241 2.773291 2.144020 2.155085 3.712061 4.899150 5.110256 7.206537 7.437638 6.460479 4.294511 8.430543 8.816223 9.622476 9.796656 0.000000 2.860323 6.509141 6.229196 3.397626 3.861919 6.164258 2.170281 2.901597 2.716521 1.090396 4.295129 2.785270 4.096550 5.486236 6.281994 7.447556 8.103543 7.548880 6.155641 8.349356 9.473232 9.644729 10.154784 3.275549 0.000000 3.415848 5.419268 5.585939 2.625323 3.333936 4.979138 2.170414 3.516891 2.782982 1.092252 4.726750 4.081358 3.205626 4.344230 5.093944 6.144602 6.728555 6.234361 5.192982 7.064089 8.039472 8.284427 8.721048 3.705641 1.770429 0.000000 4.112572 5.151486 5.247560 2.776439 4.246728 6.018032 2.165585 2.754053 3.467671 1.092204 4.197647 3.238632 3.866866 5.072162 5.484938 7.177430 7.528870 6.734054 5.079119 8.280682 8.870135 9.474196 9.739971 2.510329 1.783254 1.771420 0.000000 4.169465 4.430888 2.578465 2.603359 3.336795 4.779068 2.796923 2.188658 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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 0 294.2001999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;4;5;6;1;2;3;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nO0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.2495,-2.6803,.1728;-.3754,3.2839,-.933;.4031,2.6169,1.0742;1.573,.3797,-.6193;1.1657,-1.6656,.2415;-1.5544,-1.1338,.0654;2.8647,-.3348,-.59;3.8552,.4496,.3267;2.5249,-1.7293,-.0136;3.3839,-.4924,-2.0263;3.319,.5912,1.7587;5.266,-.1553,.3306;.6918,-.4137,-.1395;-.7454,-.098,-.0161;-1.2048,1.2535,-.0545;-2.8991,-.9264,.0721;-3.4589,.3829,-.0389;-2.5592,1.4737,-.0967;-.2769,2.4201,.1004;-3.7655,-2.0431,.1721;-4.8671,.5357,-.0589;-5.1284,-1.8628,.1546;-5.6842,-.5662,.0356;3.9012,1.4514,-.117;4.2358,-1.1726,-2.0488;2.6002,-.8995,-2.6689;3.6823,.481,-2.4218;2.3327,1.0575,1.7767;3.2622,-.3832,2.2552;3.9943,1.2174,2.3476;5.907,.42,1.0043;5.7277,-.1352,-.6587;5.248,-1.191,.6764;.5863,-2.4258,.5663;-2.9459,2.4859,-.1451;-3.3217,-3.0278,.255;-5.2881,1.5317,-.1456;-5.788,-2.7197,.2293;-6.7612,-.4461,.0205;.2251,4.0225,-.7482; 0.5288752 0.1576483 0.1320939 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 1050 RedAO= T EigKep= 1.04D-06 NBF= 1050 NBsUse= 1045 1.00D-06 EigRej= 8.47D-07 NBFU= 1045 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1163 1163 1163 1163 1163 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 1 1 -1048.35796856478 -1048.42399300696 -0.066024442179 -1048.42396291387 0.000030093086 -1048.42427115517 -0.000308241296 -1048.42432862395 -0.000057468782 -1048.42433525065 -0.000006626702 -1048.42433589263 -0.000000641978 -1048.42433593675 -0.000000044116 -1048.42433594113 -0.000000004380 -1048.42433594187 -0.000000000744 -1048.42433594190 -0.000000000035 -1048.42433594193 -0.000000000023 -1048.42433594 12 1.043733521999e+03 -6.253301660446e+03 2.256443362471e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1412734612 LenY= 1411322080 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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2.88461 2.88685 2.89011 2.89408 2.89768 2.91355 2.92471 2.93031 2.93258 2.94185 2.95248 2.96378 2.96757 2.97036 2.98628 2.99068 2.99869 3.00229 3.00886 3.02308 3.02813 3.03217 3.03995 3.05195 3.06277 3.06461 3.07834 3.08425 3.09037 3.10188 3.10602 3.11741 3.12282 3.12410 3.13398 3.14540 3.15249 3.15967 3.17070 3.17292 3.18446 3.19776 3.20064 3.20851 3.21609 3.22383 3.22786 3.23149 3.24320 3.25054 3.27080 3.27800 3.28623 3.28837 3.29467 3.30292 3.30679 3.31599 3.31999 3.32544 3.33361 3.34006 3.34315 3.35021 3.35566 3.35909 3.36741 3.37560 3.38122 3.38956 3.39714 3.40588 3.41219 3.41597 3.42818 3.43364 3.44455 3.45278 3.46244 3.46925 3.47325 3.48161 3.49176 3.49889 3.50444 3.51430 3.52889 3.53198 3.53969 3.55031 3.55606 3.56380 3.57868 3.58237 3.60217 3.60332 3.61802 3.63569 3.64173 3.64323 3.65356 3.66051 3.67559 3.68319 3.69351 3.69922 3.71558 3.71731 3.72928 3.73480 3.73618 3.74716 3.76332 3.77085 3.78319 3.78581 3.79181 3.79727 3.80133 3.82344 3.82613 3.84133 3.85587 3.85943 3.87718 3.88438 3.89259 3.90913 3.91608 3.92324 3.94167 3.94778 3.95823 3.96541 3.96695 3.98466 3.99535 4.00065 4.01138 4.02045 4.03755 4.05558 4.07310 4.08002 4.10471 4.11770 4.13527 4.14004 4.14790 4.16246 4.16310 4.17438 4.18026 4.18655 4.20968 4.21561 4.23242 4.24077 4.24742 4.25325 4.26296 4.27086 4.28837 4.29837 4.30229 4.30965 4.32053 4.32878 4.33255 4.34046 4.36331 4.36950 4.37599 4.37964 4.38331 4.40024 4.40150 4.40540 4.41944 4.42344 4.42829 4.43173 4.43945 4.44889 4.45221 4.46137 4.46920 4.48155 4.49211 4.49497 4.50671 4.52283 4.52815 4.53606 4.54789 4.55346 4.57191 4.57766 4.57944 4.59755 4.60433 4.61759 4.62371 4.63611 4.64229 4.65848 4.66392 4.68231 4.69347 4.70448 4.72413 4.73035 4.74146 4.75902 4.76224 4.77397 4.78331 4.78729 4.80183 4.81617 4.82592 4.84147 4.85518 4.86763 4.87845 4.89810 4.90690 4.93419 4.96135 4.96525 4.99491 5.00703 5.01644 5.04125 5.06095 5.08063 5.10335 5.11435 5.13122 5.13335 5.14659 5.16969 5.18832 5.22728 5.26008 5.26972 5.28794 5.32143 5.36929 5.40998 5.44076 5.44394 5.46930 5.48288 5.49494 5.50784 5.51142 5.52988 5.53457 5.56365 5.56875 5.60106 5.63585 5.65031 5.66544 5.67293 5.69103 5.75179 5.75532 5.77076 5.78439 5.80350 5.82252 5.83605 5.84295 5.85193 5.86737 5.87064 5.89284 5.92064 5.92877 5.95391 5.99346 5.99990 6.03789 6.10961 6.14574 6.17196 6.27057 6.30008 6.37622 6.38305 6.43934 6.51859 6.57664 6.77876 6.83268 6.87580 6.89365 6.95822 7.05385 7.07878 7.09517 7.11322 7.12894 7.16201 7.17981 7.19748 7.21948 7.24428 7.24995 7.27236 7.28379 7.29991 7.31643 7.32360 7.32883 7.33479 7.33875 7.35384 7.36347 7.37843 7.37880 7.39854 7.40607 7.42316 7.45098 7.46346 7.46709 7.49224 7.49649 7.51665 7.54364 7.56620 7.58266 7.60745 7.61987 7.62094 7.63142 7.63288 7.64618 7.67891 7.68715 7.70036 7.72866 7.73167 7.78086 7.79434 7.82235 7.83242 7.84424 7.89428 7.90549 7.91708 7.94183 7.97083 7.99189 7.99877 8.00400 8.01730 8.01768 8.05812 8.08384 8.11859 8.16274 8.17807 8.19369 8.21614 8.22369 8.25074 8.29017 8.31665 8.33046 8.36655 8.42091 8.44247 8.45416 8.48921 8.54377 8.56501 8.66865 8.74103 8.78791 8.87274 8.93234 9.34887 10.38072 10.41279 10.50581 10.52199 10.57461 10.68575 10.71063 10.76582 10.89560 11.10225 11.20627 11.22888 11.34307 11.49885 11.77194 14.36809 14.40729 14.43981 14.44152 14.46010 14.46046 14.48240 14.70788 14.71051 14.74231 14.85812 14.87710 15.04803 15.10661 15.23746 24.04965 24.32967 24.38275 24.42463 24.50857 24.52451 24.54723 24.85420 25.07185 25.08614 25.12773 25.14695 25.26602 25.31900 25.43456 25.60144 25.76884 36.16698 36.33473 36.43587 50.19359 50.50419 50.51149 1-A. 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 O O O N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.838505 -0.516473 -0.731979 -0.727866 -0.908159 -1.100102 0.016324 -0.082876 1.150213 -0.177638 -0.475468 -0.480872 0.589299 0.109128 0.874816 -0.264373 1.085034 -0.163402 0.808974 0.004100 -0.269354 -0.188745 -0.438256 0.111020 0.181013 0.146632 0.142832 0.215763 0.155964 0.139837 0.140347 0.147153 0.181026 0.227398 0.137050 0.143947 0.136204 0.138443 0.138242 0.243308 -0.00000 -5.2219 1.9581 -1.0136 5.6683 -119.2160 -131.6245 -140.0654 10.5053 -3.8105 -3.4406 11.0859 -1.3225 -9.7634 10.5053 -3.8105 -3.4406 -126.8807 68.1619 -3.7760 -50.2027 37.9196 -7.2834 25.2590 -6.2481 -12.1840 2.3768 -7762.1982 -1851.1044 -648.8797 210.0729 -31.6316 149.7104 -72.3498 -4.2478 -5.1958 -1758.8654 -1578.2603 -475.0684 2.7698 -35.8207 -18.8402 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-HAMILTON38 ALCAMI 2024-09-07T00:00:00.000 0 Single Point imazaquin CONF2 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1048.4243359 RMSD=5.474e-09 Dipole=-2.000101,-0.8529081,0.495381 Quadrupole=9.1441359,-1.7936772,-7.3504587,-7.3775398,2.5095492,-2.2828022 PG=C01 [X(C17H17N3O3)] 0 3.1528881526 2.806614489 -0.3960793205 0 -0.147882138 -3.2873609262 0.9833178519 0 0.5227102349 -2.634602324 -1.0669845932 0 1.6508001642 -0.3061882423 0.5290803667 0 1.1171209486 1.6970183331 -0.3610850456 0 -1.5668347531 1.0466636994 -0.0677327858 0 2.9060206549 0.4652808029 0.433620285 0 3.8965470731 -0.2954387331 -0.5028320233 0 2.4805692841 1.8284705636 -0.1604240081 0 3.4712425246 0.6809894967 1.8447977246 0 3.3139247006 -0.4958856324 -1.9094249576 0 5.2767063075 0.3726290373 -0.5750993868 0 0.7164034548 0.4344454454 0.0660374538 0 -0.7082318651 0.0510017529 0.0056395013 0 -1.1028615072 -1.3186050711 0.0922307399 0 -2.8997858391 0.7784313718 -0.017682772 0 -3.3937602017 -0.5519122741 0.1444336427 0 -2.4430320535 -1.5989925504 0.1918598142 0 -0.1285004988 -2.4453447478 -0.0723156441 0 -3.8201131143 1.8518790447 -0.1090941009 0 -4.7916980137 -0.7679590587 0.2223861612 0 -5.1715929655 1.610322161 -0.0347303537 0 -5.661886924 0.2931219754 0.1349241178 0 4.0055877588 -1.2830103421 -0.0389014476 0 4.2909767447 1.3995522522 1.818954924 0 2.6942688128 1.0676369413 2.5079940776 0 3.8290349444 -0.267955586 2.2502561246 0 2.3502072787 -1.0067739556 -1.8787169812 0 3.1933463577 0.4626110601 -2.4251439332 0 3.9948056287 -1.1048983694 -2.5098915441 0 5.9178038629 -0.1891655325 -1.2600274626 0 5.7758240863 0.3974938595 0.3957344425 0 5.1977390251 1.3977857869 -0.9431847362 0 0.4913627554 2.4220051118 -0.6802369721 0 -2.7804155916 -2.6262118622 0.2778904846 0 -3.4258233139 2.8533674047 -0.2312788907 0 -5.1625455673 -1.7795742356 0.3477981838 0 -5.8724600711 2.4343391411 -0.1031035146 0 -6.7308414413 0.1246697649 0.1944743467 0 0.4787876225 -4.0022298049 0.7920738269