Gaussian 16 GINC-CIBELES25 ALCAMI Optimization Dimpropyridaz CONF8 water EM64L-G16RevC.01 22-Aug-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 45 45 81 81 622 (5D, 7F) 6-311+G(d,p) 129 129 C1[X(C16H23N5O)] C1[X(C16H23N5O)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 278.2040999999998 0 1 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;2;3;4;5;6;1;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nO0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.4261,-2.795,.2898;-2.1186,-.6347,-.5464;-1.5767,.0673,-1.5494;2.4164,-.8358,-.2648;3.0739,2.6993,-.9514;2.3443,3.3164,-.0479;-3.5414,-.473,-.2588;-3.8213,.9529,.2426;-4.3688,-.8657,-1.4735;-1.2095,-1.3324,.1548;-5.2805,1.0944,.664;-2.9036,1.338,1.3983;.0161,-1.0574,-.4398;-.2893,-.1723,-1.4911;-1.5496,-2.1622,1.3386;1.3138,-1.6336,-.0826;3.7543,-1.4333,-.1772;2.3417,.5617,-.1621;4.3494,-1.3584,1.2165;1.5921,1.2101,.7974;3.0804,1.3824,-1.0184;1.6261,2.597,.7968;-3.7646,-1.1704,.5513;-3.6374,1.6399,-.5901;-5.4223,-.9279,-1.2086;-4.2674,-.142,-2.2818;-4.0727,-1.8452,-1.8485;-5.4637,2.0909,1.0676;-5.5394,.3716,1.4413;-5.971,.9524,-.1673;-3.1423,2.3422,1.7511;-1.8487,1.3407,1.1181;-3.0246,.6569,2.2439;.3797,.2682,-2.2152;-2.1052,-1.5884,2.08;-2.1589,-3.0238,1.0604;-.6487,-2.5346,1.8174;3.6828,-2.4652,-.5135;4.3999,-.9245,-.8935;4.4673,-.3258,1.5489;3.7319,-1.8851,1.9453;5.3383,-1.818,1.2163;1.0017,.6814,1.5333;3.6991,.9626,-1.8011;1.0542,3.1565,1.5252; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6461101/Gau-2209169.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6461101/" chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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=1,70=32201,71=1,72=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 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=1,70=32205,71=1,72=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 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 Dimpropyridaz CONF8 water 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 16 14 14 14 14 14 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 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 2 2 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 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 -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 R43 R44 R45 R46 1 2 2 2 3 4 4 4 5 5 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 14 15 15 15 17 17 17 18 18 19 19 19 20 20 21 22 16 3 7 10 14 16 17 18 6 21 22 8 9 23 11 12 24 25 26 27 13 15 28 29 30 31 32 33 14 16 34 35 36 37 19 38 39 20 21 40 41 42 22 43 44 45 1.2248 1.3389 1.4605 1.3434 1.3108 1.3731 1.4679 1.4032 1.3151 1.3185 1.3217 1.5372 1.5213 1.092 1.5255 1.5251 1.095 1.088 1.0897 1.0898 1.3898 1.4851 1.0907 1.0925 1.0899 1.0908 1.0915 1.0925 1.4078 1.4642 1.0798 1.0898 1.0913 1.086 1.5172 1.0877 1.0903 1.3795 1.3974 1.0912 1.0907 1.0905 1.3873 1.0815 1.0824 1.0819 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 3 3 7 2 16 16 17 6 5 2 2 2 8 8 9 7 7 7 11 11 12 7 7 7 25 25 26 2 2 13 8 8 8 28 28 29 8 8 8 31 31 32 10 10 14 3 3 13 10 10 10 35 35 36 1 1 4 4 4 4 19 19 38 4 4 20 17 17 17 40 40 41 18 18 22 5 5 18 6 6 20 2 2 2 3 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 7 10 10 14 17 18 18 21 22 8 9 23 9 23 23 11 12 24 12 24 24 25 26 27 26 27 27 13 15 15 28 29 30 29 30 30 31 32 33 32 33 33 14 16 16 13 34 34 35 36 37 36 37 37 4 13 13 19 38 39 38 39 39 20 21 21 40 41 42 41 42 42 22 43 43 18 44 44 20 45 45 118.9314 112.9179 127.8734 105.5669 119.1728 121.7481 116.7152 120.4207 119.0188 110.1367 110.1234 105.9315 113.632 108.256 108.439 110.5039 111.8275 107.659 110.0513 108.209 108.4703 110.3004 111.7291 111.0317 107.9814 107.1865 108.4493 105.7059 123.4552 130.8081 110.3429 111.2147 112.5342 107.5408 107.1484 107.8395 110.2338 112.8074 111.2516 106.9929 107.4151 107.8984 104.6313 126.8287 128.4547 111.1746 120.2739 128.5231 111.3982 111.4569 110.678 107.7222 107.6732 107.7395 121.1785 121.9112 116.7869 113.0904 107.9256 108.0911 110.8936 110.3813 106.1702 123.2277 120.7943 115.9376 111.6468 111.5876 109.5497 108.3404 107.5046 108.0611 117.1473 122.6917 120.1594 123.5615 115.2735 121.1624 123.9009 115.8501 120.2435 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 7 10 3 3 3 10 10 10 3 3 7 7 2 2 17 17 18 18 16 16 16 18 18 18 16 16 17 17 21 6 6 5 5 2 2 2 9 9 9 23 23 23 2 2 2 8 8 8 23 23 23 7 7 7 12 12 12 24 24 24 7 7 7 11 11 11 24 24 24 2 2 15 15 2 2 2 13 13 13 10 10 16 16 10 10 14 14 4 4 4 38 38 38 39 39 39 4 4 21 21 4 4 20 20 18 18 43 43 2 2 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 6 6 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 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 3 3 7 7 7 7 7 7 10 10 10 10 14 14 16 16 16 16 17 17 17 17 17 17 18 18 18 18 6 21 21 22 22 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 15 15 14 14 14 14 16 16 16 16 19 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 14 14 8 9 23 8 9 23 13 15 13 15 13 34 1 13 1 13 19 38 39 19 38 39 20 21 20 21 22 18 44 20 45 11 12 24 11 12 24 11 12 24 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 14 16 14 16 35 36 37 35 36 37 3 34 3 34 1 4 1 4 40 41 42 40 41 42 40 41 42 22 43 22 43 5 44 5 44 6 45 6 45 173.9562 -0.4689 -65.9539 60.1373 177.1962 107.5374 -126.3715 -9.3125 0.139 178.3151 -173.6777 4.4984 0.6102 178.8281 7.8533 -168.1834 -154.1167 29.8465 -92.1778 30.8734 145.3044 70.6854 -166.2635 -51.8325 40.1395 -142.2664 -122.2497 55.3444 0.4818 -0.2109 179.2048 0.1923 179.3353 -174.9273 -51.9638 67.0924 60.9874 -176.0491 -56.9929 -59.5353 63.4282 -177.5157 169.3412 -70.5425 50.6707 -66.5663 53.55 174.7632 53.8533 173.9696 -64.8172 177.06 57.8035 -63.3171 53.0687 -66.1878 172.6916 -65.2971 175.4464 54.3258 -178.4531 62.0159 -59.4012 -55.233 -174.764 63.8189 62.9718 -56.5592 -177.9763 0.2256 -176.6307 -177.7639 5.3797 -53.2778 67.0737 -173.0409 124.4023 -115.2462 4.6392 -0.5332 -178.5659 176.2535 -1.7792 35.4166 -148.5779 -140.6982 35.3073 -61.1063 60.3003 179.9252 177.502 -61.0913 58.5336 60.1262 -178.4671 -58.8423 178.9849 -0.5587 1.2831 -178.2606 -178.4692 2.1482 -0.7071 179.9104 -1.1086 179.7841 178.4472 -0.6601 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 644 A 622 A 976 644 1883.1055888185 45 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= 622 RedAO= T EigKep= 1.96D-06 NBF= 622 NBsUse= 620 1.00D-06 EigRej= 9.18D-07 NBFU= 620 Berny optimization. local minimum Step number 17 out of a maximum of 245 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00087 0.00261 0.00426 0.00433 0.00452 0.00498 0.00536 0.00735 0.00920 0.01149 0.01451 0.01577 0.01706 0.01813 0.02095 0.02231 0.02260 0.02303 0.02371 0.02408 0.02456 0.02625 0.02791 0.03368 0.03568 0.03818 0.04086 0.04511 0.04676 0.04852 0.05071 0.05239 0.05391 0.05432 0.05471 0.05639 0.05653 0.05678 0.05689 0.05743 0.05806 0.06440 0.07349 0.07467 0.09645 0.12878 0.15356 0.15841 0.15939 0.15988 0.15993 0.16000 0.16000 0.16000 0.16000 0.16001 0.16002 0.16003 0.16005 0.16009 0.16016 0.16036 0.16089 0.16136 0.16494 0.16947 0.17378 0.17924 0.21954 0.22103 0.22640 0.23098 0.23661 0.24275 0.24408 0.24491 0.24778 0.24876 0.25088 0.25322 0.25512 0.28607 0.30018 0.30046 0.30661 0.31025 0.31665 0.33939 0.34258 0.34519 0.34533 0.34571 0.34640 0.34669 0.34700 0.34728 0.34740 0.34758 0.34771 0.34806 0.34827 0.34839 0.34862 0.34996 0.35082 0.35156 0.35286 0.35495 0.35745 0.35818 0.35844 0.36009 0.37042 0.38794 0.42413 0.42656 0.43367 0.44443 0.46320 0.47255 0.49120 0.51464 0.53299 0.54468 0.57996 0.59060 0.62133 0.65913 0.91665 -4.80880173e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 2.34123 2.57572 2.78625 2.56129 2.50317 2.60560 2.80049 2.68188 2.53017 2.51227 2.51979 2.92507 2.88895 2.06234 2.89895 2.89989 2.07095 2.06100 2.06411 2.06454 2.63724 2.81628 2.06638 2.07067 2.06345 2.06635 2.06518 2.06942 2.67062 2.77783 2.04078 2.06517 2.06640 2.05746 2.88206 2.05726 2.06024 2.61478 2.65000 2.06616 2.06394 2.06592 2.63288 2.04451 2.04738 2.04744 2.08430 1.96320 2.22423 1.83676 2.07629 2.12439 2.04236 2.09396 2.07649 1.92077 1.91973 1.83925 1.99048 1.88817 1.89889 1.93082 1.94944 1.87028 1.92410 1.89457 1.89266 1.92492 1.93785 1.92675 1.89251 1.88436 1.89616 1.84848 2.16247 2.27123 1.92185 1.93148 1.96173 1.88109 1.87816 1.88686 1.92188 1.95995 1.93360 1.87785 1.88221 1.88571 1.83405 2.20549 2.24358 1.94222 2.10330 2.23749 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-0.00001 -0.00001 -0.00002 -0.00003 -0.00003 -0.00000 -0.00001 -0.00001 -0.00002 -0.00003 -0.00002 -0.00003 0.00001 -0.00000 0.00001 -0.00000 0.00001 0.00002 0.00002 0.00003 2.34123 2.57573 2.78625 2.56131 2.50316 2.60563 2.80048 2.68190 2.53021 2.51226 2.51978 2.92509 2.88894 2.06234 2.89895 2.89989 2.07095 2.06100 2.06411 2.06454 2.63724 2.81627 2.06638 2.07067 2.06345 2.06635 2.06518 2.06942 2.67063 2.77781 2.04077 2.06517 2.06640 2.05746 2.88206 2.05727 2.06024 2.61476 2.65001 2.06617 2.06395 2.06592 2.63290 2.04450 2.04738 2.04744 2.08429 1.96321 2.22420 1.83674 2.07629 2.12439 2.04232 2.09395 2.07648 1.92075 1.91972 1.83924 1.99048 1.88818 1.89891 1.93082 1.94944 1.87027 1.92410 1.89459 1.89266 1.92491 1.93784 1.92674 1.89252 1.88437 1.89616 1.84847 2.16243 2.27128 1.92184 1.93147 1.96173 1.88110 1.87817 1.88687 1.92189 1.95994 1.93360 1.87786 1.88221 1.88571 1.83406 2.20549 2.24358 1.94223 2.10329 2.23749 1.93700 1.93990 1.91506 1.88328 1.89679 1.89056 2.11175 2.12953 2.04080 1.96049 1.87190 1.87778 1.94014 1.93179 1.87819 2.14380 2.10411 2.03511 1.93604 1.93543 1.91371 1.89530 1.88832 1.89390 2.04582 2.12676 2.11055 2.15395 2.02064 2.10851 2.16068 2.01732 2.10517 2.98390 -0.00735 -1.12130 1.08596 3.12996 1.84510 -2.23082 -0.18682 0.00111 3.09892 -2.97543 0.12238 0.01070 3.13373 0.07503 -3.01694 -2.75676 0.43444 -1.51613 0.62057 2.63676 1.33009 -2.81639 -0.80020 0.79471 -2.36712 -2.04281 1.07855 0.01417 -0.00167 3.12683 -0.00438 3.13067 -3.01638 -0.86604 1.20443 1.09996 -3.03289 -0.96242 -1.01535 1.13499 -3.07772 2.98756 -1.19740 0.90662 -1.12822 0.97001 3.07402 0.98112 3.07935 -1.09982 3.10615 1.02824 -1.08329 0.94122 -1.13670 3.03496 -1.12955 3.07572 0.96419 -3.12655 1.06444 -1.04588 -0.97241 -3.06461 1.10826 1.09954 -0.99266 -3.10298 0.00520 3.13584 -3.08885 0.04179 -1.00882 1.08717 -3.10538 2.07768 -2.10952 -0.01887 -0.01020 -3.13144 -3.14051 0.02144 0.76631 -2.42544 -2.38881 0.70262 -1.05021 1.05733 -3.13476 3.13537 -1.04028 1.05081 1.04909 -3.12656 -1.03547 -3.13270 -0.00290 0.02838 -3.12500 3.14036 0.01249 -0.02026 3.13506 -0.01769 3.13077 3.13558 0.00085 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000003 0.000815 0.000240 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.391972e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 2 2 2 3 4 4 4 5 5 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 14 15 15 15 17 17 17 18 18 19 19 19 20 20 21 22 16 3 7 10 14 16 17 18 6 21 22 8 9 23 11 12 24 25 26 27 13 15 28 29 30 31 32 33 14 16 34 35 36 37 19 38 39 20 21 40 41 42 22 43 44 45 1.2389 1.363 1.4744 1.3554 1.3246 1.3788 1.482 1.4192 1.3389 1.3294 1.3334 1.5479 1.5288 1.0913 1.5341 1.5346 1.0959 1.0906 1.0923 1.0925 1.3956 1.4903 1.0935 1.0958 1.0919 1.0935 1.0928 1.0951 1.4132 1.47 1.0799 1.0928 1.0935 1.0888 1.5251 1.0887 1.0902 1.3837 1.4023 1.0934 1.0922 1.0932 1.3933 1.0819 1.0834 1.0835 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 3 3 7 2 16 16 17 6 5 2 2 2 8 8 9 7 7 7 11 11 12 7 7 7 25 25 26 2 2 13 8 8 8 28 28 29 8 8 8 31 31 32 10 10 14 3 3 13 10 10 10 35 35 36 1 1 4 4 4 4 19 19 38 4 4 20 17 17 17 40 40 41 18 18 22 5 5 18 6 6 20 2 2 2 3 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 7 10 10 14 17 18 18 21 22 8 9 23 9 23 23 11 12 24 12 24 24 25 26 27 26 27 27 13 15 15 28 29 30 29 30 30 31 32 33 32 33 33 14 16 16 13 34 34 35 36 37 36 37 37 4 13 13 19 38 39 38 39 39 20 21 21 40 41 42 41 42 42 22 43 43 18 44 44 20 45 45 119.4218 112.4828 127.4391 105.2386 118.9627 121.7188 117.0185 119.9753 118.974 110.0519 109.9923 105.3813 114.046 108.1843 108.7981 110.628 111.6949 107.1589 110.2425 108.5511 108.4412 110.2895 111.0307 110.3946 108.433 107.9657 108.6421 105.9103 123.9002 130.1319 110.1138 110.6656 112.3987 107.7786 107.6106 108.1092 110.1158 112.2968 110.787 107.5927 107.8429 108.0432 105.0836 126.3654 128.5475 111.2811 120.5101 128.1988 110.9813 111.1497 109.7247 107.9043 108.6773 108.3202 120.9953 122.0122 116.929 112.3272 107.2516 107.5893 111.1618 110.6836 107.6129 122.829 120.5592 116.6022 110.9268 110.8922 109.6477 108.5929 108.1923 108.5121 117.2175 121.8537 120.9252 123.4125 115.7737 120.8095 123.7973 115.5838 120.6178 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 7 10 3 3 3 10 10 10 3 3 7 7 2 2 17 17 18 18 16 16 16 18 18 18 16 16 17 17 21 6 6 5 5 2 2 2 9 9 9 23 23 23 2 2 2 8 8 8 23 23 23 7 7 7 12 12 12 24 24 24 7 7 7 11 11 11 24 24 24 2 2 15 15 2 2 2 13 13 13 10 10 16 16 10 10 14 14 4 4 4 38 38 38 39 39 39 4 4 21 21 4 4 20 20 18 18 43 2 2 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 6 6 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 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 3 3 7 7 7 7 7 7 10 10 10 10 14 14 16 16 16 16 17 17 17 17 17 17 18 18 18 18 6 21 21 22 22 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 15 15 14 14 14 14 16 16 16 16 19 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 14 14 8 9 23 8 9 23 13 15 13 15 13 34 1 13 1 13 19 38 39 19 38 39 20 21 20 21 22 18 44 20 45 11 12 24 11 12 24 11 12 24 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 14 16 14 16 35 36 37 35 36 37 3 34 3 34 1 4 1 4 40 41 42 40 41 42 40 41 42 22 43 22 43 5 44 5 44 6 45 6 170.9715 -0.4263 -64.2523 62.2156 179.3269 105.7236 -127.8085 -10.6972 0.0675 177.5534 -170.4885 6.9975 0.6173 179.552 4.3054 -172.8534 -157.9557 24.8855 -86.8735 35.5504 151.0702 76.2132 -161.3629 -45.8432 45.5363 -135.6232 -117.0521 61.7884 0.8126 -0.096 179.153 -0.2509 179.3744 -172.8359 -49.6305 68.9993 63.0114 -173.7832 -55.1534 -58.1847 65.0207 -176.3495 171.1681 -68.6124 51.9394 -64.6472 55.5723 176.1241 56.2076 176.4271 -63.0211 177.9615 58.9054 -62.0765 53.9191 -65.137 173.8811 -64.7264 176.2175 55.2356 -179.1442 60.9824 -59.9305 -55.7203 -175.5937 63.4934 62.9924 -56.881 -177.7939 0.2969 179.6636 -176.9737 2.393 -57.7867 62.3059 -177.9093 119.0505 -120.8569 -1.0721 -0.5861 -179.4182 -179.934 1.2338 43.9237 -138.9487 -136.8582 40.2695 -60.1725 60.581 -179.6082 179.6443 -59.6022 60.2086 60.1084 -179.138 -59.3272 -179.4895 -0.1646 1.6273 -179.0479 179.9284 0.7157 -1.1613 179.626 -1.0144 179.3784 179.6541 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 Grimme-D3 -0.0516993656 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 278.2040999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;2;3;4;5;6;1;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nO0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.4261,-2.795,.2898;-2.1186,-.6347,-.5463;-1.5767,.0673,-1.5494;2.4164,-.8358,-.2648;3.0739,2.6993,-.9514;2.3443,3.3164,-.0479;-3.5414,-.473,-.2588;-3.8213,.9529,.2426;-4.3688,-.8657,-1.4735;-1.2096,-1.3324,.1548;-5.2805,1.0944,.664;-2.9036,1.338,1.3983;.0161,-1.0574,-.4398;-.2893,-.1723,-1.4911;-1.5496,-2.1622,1.3386;1.3138,-1.6336,-.0826;3.7543,-1.4333,-.1772;2.3417,.5617,-.1621;4.3493,-1.3584,1.2165;1.5921,1.2101,.7974;3.0804,1.3825,-1.0184;1.6261,2.597,.7968;-3.7646,-1.1704,.5513;-3.6374,1.6399,-.5901;-5.4223,-.9279,-1.2086;-4.2674,-.142,-2.2818;-4.0727,-1.8452,-1.8485;-5.4637,2.0909,1.0677;-5.5394,.3716,1.4413;-5.971,.9524,-.1673;-3.1423,2.3422,1.7511;-1.8487,1.3407,1.1181;-3.0246,.6569,2.2439;.3798,.2682,-2.2152;-2.1052,-1.5884,2.08;-2.1589,-3.0238,1.0604;-.6487,-2.5346,1.8174;3.6828,-2.4652,-.5135;4.3999,-.9245,-.8935;4.4673,-.3258,1.5489;3.7319,-1.8851,1.9453;5.3383,-1.818,1.2163;1.0017,.6814,1.5333;3.6991,.9626,-1.8011;1.0543,3.1565,1.5252; 0.000000 4.234532 0.000000 4.537879 1.338896 0.000000 2.264250 4.548217 4.290774 0.000000 5.868786 6.183993 5.377104 3.660626 0.000000 6.189226 5.981416 5.309018 4.158484 1.315092 0.000000 5.510788 1.460518 2.411997 5.968848 7.369212 7.003249 0.000000 6.448574 2.458045 3.005645 6.508875 7.212389 6.609413 1.537220 0.000000 6.357130 2.444687 2.944862 6.892137 8.268982 8.036696 1.521344 2.559779 0.000000 3.017327 1.343435 2.235698 3.683788 5.985458 5.855083 2.519342 3.471494 3.584760 0.000000 7.761857 3.801629 4.435403 7.989443 8.659206 7.973840 2.516526 1.525479 3.040120 4.766680 0.000000 6.087394 2.879104 3.473389 5.982746 6.565375 5.791856 2.536231 1.525129 3.905215 3.398028 2.499695 0.000000 2.353672 2.178777 2.243468 2.416868 4.870766 4.970340 3.609716 4.385477 4.509212 1.389760 5.822620 4.200106 0.000000 3.604570 2.110163 1.310795 3.043827 4.455132 4.603203 3.490719 4.092248 4.138085 2.213982 5.582232 4.178963 1.407789 0.000000 3.217926 2.492003 3.648560 4.478745 7.089006 6.862904 3.061434 4.008206 4.187766 1.485092 4.998039 3.753402 2.614305 3.681722 0.000000 1.224794 3.604821 3.660579 1.373096 4.756719 5.056267 4.995138 5.758926 5.900613 2.552382 7.175320 5.367493 1.464160 2.586381 3.240108 0.000000 2.737331 5.938499 5.705678 1.467905 4.259143 4.956277 7.359117 7.953611 8.245527 4.976007 9.419431 7.381716 3.766262 4.434808 5.564192 2.450531 0.000000 3.508543 4.633926 4.186022 1.403232 2.393382 2.757092 5.974152 6.188584 6.984857 4.037214 7.685330 5.527205 2.847256 3.037579 4.981297 2.425311 2.444546 0.000000 3.386419 6.742864 6.693371 2.490726 4.774020 5.241491 8.076163 8.546909 9.137067 5.659437 9.952695 7.740051 4.648777 5.500466 5.954666 3.313272 1.517249 3.101330 0.000000 4.040588 4.356466 4.105526 2.448174 2.733394 2.390974 5.504688 5.447807 6.708158 3.837522 6.874921 4.537460 3.025939 3.269260 4.640640 2.989788 3.551444 1.379502 3.791500 0.000000 4.679672 5.596569 4.868284 2.435042 1.318520 2.285594 6.918665 7.029043 7.794377 5.210608 8.533387 6.453698 3.959495 3.741046 6.289398 3.618449 3.015023 1.397370 3.757356 2.354139 0.000000 5.419493 5.125543 4.707708 3.679082 2.272131 1.321667 6.102673 5.716998 7.285901 4.888066 7.069472 4.739729 4.180445 4.070896 5.747042 4.332336 4.660613 2.360946 4.820548 1.387299 2.623941 0.000000 5.445300 2.049650 3.275955 6.243646 7.999871 7.603259 1.091978 2.146428 2.134902 2.590705 2.727653 2.784068 3.910095 4.152751 2.551462 5.138786 7.558737 6.387174 8.143366 5.867059 7.472309 6.581345 0.000000 6.788382 2.735423 2.764091 6.548575 6.804028 6.235821 2.140896 1.095042 2.755643 3.909465 2.137800 2.140874 4.543821 3.912262 4.747097 5.957231 8.015815 6.090596 8.720232 5.427525 6.736382 5.526699 3.035936 0.000000 7.254753 3.382092 3.986835 7.895820 9.241616 8.926411 2.155635 2.864777 1.087998 4.446289 2.759832 4.274835 5.493952 5.195959 4.796827 6.865924 9.248197 7.974504 10.077247 7.602434 8.813003 8.131824 2.429773 3.187793 0.000000 6.787366 2.805705 2.796451 7.015939 7.983593 7.788794 2.174710 2.787582 1.089677 4.087171 3.351559 4.194469 4.751796 4.056062 4.957375 6.181593 8.393195 6.976275 9.379069 6.756043 7.609884 7.191222 3.055644 2.536521 1.761569 0.000000 5.975878 2.641795 3.158599 6.755378 8.516476 8.429792 2.166145 3.502182 1.089799 3.531815 4.051246 4.694766 4.395790 4.152136 4.077263 5.672529 8.014051 7.055541 8.975611 6.958850 7.891320 7.694595 2.511758 3.730799 1.752744 1.768243 0.000000 8.482160 4.606914 5.104247 8.511027 8.794198 7.981949 3.468210 2.161805 4.049444 5.536246 1.090656 2.688991 6.497136 6.200312 5.786436 7.818610 9.946980 8.048303 10.402720 7.115745 8.823587 7.113057 3.713481 2.507365 3.781078 4.199502 5.092307 0.000000 7.737682 4.082297 4.973961 8.225792 9.237548 8.546489 2.756035 2.174142 3.376016 4.827641 1.092528 2.807755 6.036910 6.038075 4.727517 7.301386 9.604733 8.044788 10.041467 7.209473 9.020709 7.530795 2.513935 3.058226 2.953749 3.967791 4.229422 1.761078 0.000000 8.304776 4.183708 4.690817 8.576464 9.245348 8.645602 2.818366 2.188458 2.752982 5.291061 1.089910 3.465355 6.321307 5.941304 5.614041 7.730692 10.013681 8.321843 10.666034 7.628737 9.101479 7.832634 3.144979 2.469197 2.218411 2.927668 3.775811 1.754542 1.763831 0.000000 7.028206 3.897150 4.303450 6.712814 6.787601 5.855570 3.481978 2.160217 4.710968 4.448086 2.703874 1.090784 5.131495 4.997345 4.795399 6.247082 8.095383 6.074856 8.372822 4.960366 6.878415 4.869605 3.763675 2.493890 4.965069 4.868399 5.599680 2.433004 3.118577 3.689605 0.000000 5.339868 2.597179 2.968381 4.984019 5.510027 4.779555 2.837345 2.192673 4.235068 2.912298 3.470501 1.091456 3.413978 3.395364 3.522513 4.504410 6.384870 4.450269 6.760956 3.458185 5.372365 3.708903 3.209011 2.491378 4.830171 4.428075 4.888381 3.692412 3.829496 4.335457 1.754128 0.000000 5.961811 3.205425 4.102908 6.174674 7.181443 6.414873 2.794178 2.174296 4.236148 3.408219 2.788669 1.092535 4.403096 4.703171 3.307967 5.429686 7.495659 5.881765 7.713134 4.869566 6.959922 5.242863 2.598446 3.061617 4.492285 4.760803 4.909856 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1.092277 4.092132 3.432400 4.206957 4.773369 4.094088 4.970218 6.224221 8.492734 6.944786 9.338508 6.665827 7.535078 6.999613 3.061563 2.541705 1.770849 0.000000 6.100018 2.654120 3.228786 6.879635 8.454585 8.289683 2.166738 3.519623 1.092505 3.562393 4.087906 4.709771 4.465483 4.246458 4.095271 5.778045 8.196986 7.095477 8.979153 6.912714 7.908689 7.556786 2.503777 3.740140 1.765814 1.774694 0.000000 8.508364 4.631654 5.137473 8.353197 8.341825 7.431056 3.486389 2.168584 4.091340 5.542309 1.093480 2.710103 6.489948 6.213419 5.797596 7.770030 9.770078 7.769530 10.060968 6.763461 8.483333 6.602560 3.726850 2.514912 3.807378 4.270164 5.126637 0.000000 7.755756 4.095036 5.010843 8.064230 8.822292 8.028599 2.774376 2.177263 3.443631 4.811367 1.095752 2.809575 6.014913 6.048505 4.705695 7.242325 9.429022 7.765224 9.659090 6.833269 8.703726 7.020422 2.519883 3.067016 3.037221 4.060295 4.277291 1.768638 0.000000 8.368470 4.212328 4.760726 8.522514 8.933959 8.233299 2.824062 2.195962 2.793285 5.304550 1.091933 3.484026 6.348675 6.004112 5.612488 7.739636 9.968486 8.157694 10.436452 7.376419 8.895346 7.442849 3.127592 2.487360 2.225769 3.028130 3.805757 1.763662 1.771101 0.000000 6.987128 3.896900 4.270823 6.432719 6.215746 5.205381 3.498608 2.169033 4.738475 4.426773 2.724250 1.093467 5.062136 4.926423 4.807836 6.115815 7.776522 5.672370 7.942927 4.512029 6.401302 4.259273 3.790175 2.502184 4.992788 4.889861 5.619881 2.458042 3.124222 3.715776 0.000000 5.294425 2.569652 2.892642 4.727051 5.042942 4.283849 2.835033 2.195840 4.230370 2.877685 3.485153 1.092846 3.323829 3.286291 3.540954 4.371634 6.113640 4.092138 6.418261 3.084704 4.955054 3.242693 3.221874 2.495082 4.832115 4.399090 4.877330 3.714221 3.828207 4.349486 1.764186 0.000000 5.913254 3.188634 4.069859 5.887675 6.687104 5.854802 2.805013 2.178727 4.263804 3.360472 2.797580 1.095087 4.314277 4.627158 3.295681 5.283537 7.174179 5.487636 7.234951 4.406391 6.529042 4.680815 2.622351 3.067316 4.536059 4.778041 4.921956 3.082368 2.645792 3.824847 1.768813 1.770561 0.000000 4.080509 3.165463 2.091260 3.095998 3.834220 4.259156 4.488699 4.927292 5.025538 3.285921 6.439874 4.917569 2.247454 1.079933 4.731298 3.012227 4.394480 2.933927 5.586862 3.504248 3.159068 4.097860 5.216344 4.580161 6.089842 4.726294 5.062826 6.957423 6.971911 6.787489 5.600764 4.021087 5.531391 0.000000 4.145622 2.835441 4.066285 4.977573 7.110652 6.649414 3.022353 3.619971 4.345879 2.140482 4.416754 3.138979 3.312357 4.252980 1.092840 3.972465 6.082487 5.193671 6.120106 4.525608 6.495751 5.431699 2.355114 4.514332 4.807182 5.131873 4.454973 5.111406 4.000613 5.163337 4.102760 3.130275 2.434903 5.291460 0.000000 3.803221 2.865851 4.107182 5.259621 7.906144 7.694540 3.162850 4.363011 3.980855 2.143065 5.140805 4.419116 3.323774 4.288774 1.093493 3.969654 6.285261 5.831809 6.560790 5.541939 7.093413 6.606886 2.467094 5.148141 4.498857 4.862055 3.651735 6.055659 4.746575 5.587106 5.481447 4.363732 3.929094 5.327951 1.767707 0.000000 2.588189 3.384070 4.373535 3.982502 6.901994 6.738202 4.143717 5.012643 5.262248 2.121719 6.021772 4.545074 2.757676 4.075123 1.088763 2.827748 4.837826 4.645966 4.893247 4.393328 6.008729 5.613483 3.652350 5.722937 5.920332 5.968717 5.060769 6.756214 5.698647 6.677589 5.525612 4.169985 4.026737 5.001931 1.772504 1.769062 0.000000 2.440896 6.158451 6.005683 2.082858 5.247666 5.987555 7.577803 8.261406 8.444747 5.113972 9.696360 7.671335 3.969703 4.743073 5.576208 2.570721 1.088657 3.342251 2.170238 4.435809 3.943308 5.640841 7.694489 8.407026 9.441950 8.618492 8.146751 10.265680 9.788978 10.296074 8.426732 6.710983 7.687415 4.658220 6.316158 6.220055 4.873763 0.000000 3.736471 6.590504 6.192365 2.088367 3.895747 4.789445 8.008798 8.403234 8.956057 5.735668 9.886040 7.672092 4.462337 4.892067 6.415958 3.297863 1.090230 2.623053 2.165449 3.845741 2.705498 4.746835 8.280633 8.397648 9.972300 8.976044 8.840938 10.297083 10.111317 10.538759 8.245862 6.617617 7.846190 4.547563 6.980940 7.228925 5.842419 1.758420 0.000000 4.032797 6.739289 6.735407 2.770041 4.446247 4.700163 7.946242 8.126153 9.196192 5.711435 9.448511 7.037798 4.840754 5.643983 5.935571 3.711256 2.170860 2.927595 1.093367 3.284367 3.626785 4.188181 7.985199 8.358448 10.074025 9.416566 9.224309 9.742183 9.488129 10.291358 7.493296 6.093165 6.952547 5.691362 6.180813 6.893331 5.218963 3.078493 2.517610 0.000000 2.867195 6.324529 6.573513 2.772138 5.683966 5.933043 7.518913 7.989532 8.705675 5.091263 9.259479 7.047929 4.396461 5.524271 5.016468 3.085063 2.169541 3.598678 1.092193 3.972876 4.637773 5.195402 7.380761 8.379526 9.555811 9.084677 8.565841 9.720020 9.151736 10.052051 7.704347 6.206203 6.781716 5.790208 5.420997 5.825156 4.102576 2.519647 3.074299 1.774778 0.000000 4.096504 7.687029 7.693913 3.434019 5.715315 6.230672 8.979284 9.396085 10.107072 6.543514 10.742244 8.445689 5.603302 6.500918 6.676243 4.212192 2.154620 4.127465 1.093239 4.815119 4.698561 5.831412 8.961002 9.650226 11.022531 10.363861 9.957508 11.151323 10.730573 11.520609 9.020740 7.509326 8.306209 6.490950 7.120563 7.477497 5.803611 2.505309 2.493439 1.771156 1.773775 0.000000 3.788730 3.916595 4.088428 2.737759 3.838141 3.374531 4.873751 4.793488 6.257871 3.226945 6.086279 3.642890 2.862567 3.486261 3.670645 2.889478 3.816589 2.159910 3.817100 1.081907 3.375025 2.158943 5.001695 5.077531 7.035996 6.488498 6.547014 6.345054 6.201615 6.960453 4.133358 2.706386 3.674226 3.961612 3.592151 4.756305 3.542710 4.599863 4.369989 3.400269 3.702544 4.891060 0.000000 4.844187 6.073417 5.270870 2.694646 2.047875 3.264708 7.426359 7.566673 8.258775 5.672589 9.080497 6.965884 4.352745 4.089375 6.760263 3.885985 2.993673 2.167178 4.094394 3.367362 1.083427 3.730795 7.977950 7.278099 9.288903 8.018637 8.328615 9.370382 9.543061 9.652606 7.382498 5.878691 7.452653 3.374212 7.218841 7.609798 6.542323 3.669370 2.329669 3.973633 4.892733 4.666551 4.300097 0.000000 6.168088 5.190484 5.000426 4.606494 3.258535 2.049296 5.809892 5.066202 7.125238 5.085065 6.185901 3.798658 4.771043 4.711358 5.733401 5.103490 5.603493 3.365063 5.631066 2.157011 3.730985 1.083457 6.190890 5.022072 7.790133 7.091176 7.719148 6.030389 6.563285 7.084290 3.616377 3.017077 4.236255 4.879791 5.391908 6.769558 5.869477 6.555382 5.746020 4.866857 5.815997 6.584289 2.501091 4.811254 0.000000 C16H23N5O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 278.2040999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;2;3;4;5;6;1;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nO0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6146,-2.8543,.0722;-2.0187,-.6698,-.5792;-1.5005,.0428,-1.6191;2.5191,-.7911,-.2753;2.892,2.8174,-.9336;2.1036,3.3677,-.0018;-3.4201,-.4496,-.1773;-3.6018,.9966,.3437;-4.3577,-.8201,-1.3265;-1.0749,-1.3845,.0807;-5.0066,1.1873,.9298;-2.5372,1.3617,1.3868;.1308,-1.1186,-.5699;-.2023,-.2206,-1.6091;-1.3523,-2.2115,1.289;1.4505,-1.6604,-.2154;3.8888,-1.3235,-.0842;2.3482,.6115,-.1427;4.2898,-1.3769,1.3863;1.5546,1.1812,.8372;3.0119,1.4953,-1.0058;1.4614,2.5713,.8533;-3.5941,-1.1354,.6536;-3.4888,1.6666,-.5161;-5.3942,-.8094,-.9874;-4.2584,-.1164,-2.1559;-4.1332,-1.8248,-1.6922;-5.1137,2.2001,1.3278;-5.1812,.4845,1.7522;-5.7916,1.0402,.1852;-2.6986,2.3811,1.7479;-1.524,1.3118,.9802;-2.5904,.6881,2.2486;.4521,.2193,-2.347;-1.7857,-1.6044,2.0876;-2.0539,-3.0189,1.062;-.4262,-2.6547,1.6515;3.9161,-2.3139,-.5352;4.5715,-.686,-.6466;4.2672,-.3795,1.8337;3.617,-2.0268,1.9501;5.3066,-1.7683,1.4761;1.0166,.5795,1.5576;3.6556,1.123,-1.7937;.8472,3.0746,1.5904; 0.4521282 0.1958133 0.1604436 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= 642 642 642 642 642 MxSgAt= 45 MxSgA2= 45. 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= 622 RedAO= T EigKep= 1.10D-06 NBF= 622 NBsUse= 621 1.00D-06 EigRej= 8.27D-07 NBFU= 621 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= 642 641 641 642 642 MxSgAt= 45 MxSgA2= 45. 1 -1.46088516e+00 -1.22335470e+00 1.61889146e+00 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 8 7 7 7 7 7 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 1 1 1 1 1 1 0.002001884 -0.018590594 0.005790990 -0.010588143 -0.003706965 0.005605762 -0.005190201 0.011785463 -0.013790829 0.002161862 0.000172342 -0.001446912 0.011199906 0.003398568 -0.013582361 -0.004276501 0.016846772 0.005215974 -0.004981860 -0.002265470 0.002531967 -0.001089698 0.002533344 -0.000194214 -0.003457129 -0.002015997 -0.003105105 0.001778709 -0.006247833 0.007594338 -0.004478327 0.001320555 0.000064174 0.003411610 0.001905288 0.003002500 0.004317320 -0.001862925 0.000152861 0.014088472 0.001737613 -0.006419763 0.000080137 -0.001930681 0.003629604 -0.006881931 0.010322507 -0.003578385 0.007201864 -0.003658402 -0.003654358 0.000369048 0.003166352 -0.000020664 0.001930879 -0.000270088 0.003945584 -0.003293156 -0.000228096 0.004777901 0.003522964 -0.008308318 -0.005070294 -0.007080016 -0.002584378 0.008790854 0.000409118 0.000468657 -0.000001151 0.000593908 -0.000184136 -0.000903630 -0.001782626 0.000157024 0.000812067 0.000969660 0.001426282 -0.000904491 0.001655011 -0.001630730 -0.000253770 0.000077566 0.001885256 0.000850022 0.000136393 -0.001673203 0.001585797 -0.000700832 -0.000375300 -0.001226600 -0.000749809 0.001866007 0.000382625 0.001288820 -0.001004670 -0.001106359 -0.000503056 -0.001585057 0.000931762 0.000666168 0.000027358 0.000472917 -0.001381098 0.001525010 0.000405083 -0.001199727 -0.001052591 -0.001061363 0.002631109 -0.000279185 -0.000725675 -0.001806962 -0.000804274 0.000414623 0.000011621 0.000852739 0.000160895 -0.000689894 0.001820146 -0.000164830 -0.001486863 -0.000700632 0.000257164 0.001693239 -0.001092114 -0.000286568 -0.000024856 -0.001125265 -0.000549919 0.000060701 -0.000861437 -0.000130410 -0.000615284 0.000821056 0.000802184 0.018590594 0.004451597 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -972.840355319282 -972.840355909850 -0.000000590569 -972.840355911816 -0.000000001966 -972.840355916374 -0.000000004558 -972.840355916724 -0.000000000350 -972.840355916742 -0.000000000017 -972.840355916793 -0.000000000051 -972.840355916859 -0.000000000066 -972.840355917 8 9.685684100721e+02 -6.032633190163e+03 2.205582463233e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414735670 LenY= 1414320290 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) PT83970.400S 2024-08-22T12:58:50.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O N N N N N 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 H H H H H H -0.448884 0.624282 -0.380648 0.336148 -0.091646 -0.146994 -0.351611 0.385111 -0.606844 0.277376 -0.678434 -0.634151 0.374070 -0.535397 -0.641514 0.054681 -0.224535 -0.674310 -0.433503 0.918150 -0.473146 -0.619709 0.186795 0.166119 0.163155 0.181637 0.160962 0.152376 0.155407 0.152524 0.157137 0.160822 0.158156 0.178119 0.190371 0.197736 0.180461 0.185038 0.185850 0.160941 0.159396 0.165422 0.195519 0.187397 0.190168 -0.00000 -19.10961 -14.38903 -14.36463 -14.35888 -14.35567 -14.33523 -10.29586 -10.24827 -10.22457 -10.22280 -10.22133 -10.21342 -10.20706 -10.20412 -10.19860 -10.17777 -10.17241 -10.17052 -10.15741 -10.15599 -10.15096 -10.14939 -1.05992 -1.05307 -1.02921 -0.96314 -0.86146 -0.83902 -0.82377 -0.82084 -0.79050 -0.76183 -0.73341 -0.71375 -0.68658 -0.67826 -0.67045 -0.65563 -0.64078 -0.61773 -0.58959 -0.57838 -0.54348 -0.53445 -0.52961 -0.51290 -0.49927 -0.48591 -0.47719 -0.46449 -0.45043 -0.44814 -0.44190 -0.44065 -0.43798 -0.43091 -0.42553 -0.42269 -0.41504 -0.41206 -0.39855 -0.39020 -0.38604 -0.38091 -0.37872 -0.37479 -0.37258 -0.35981 -0.35115 -0.33767 -0.33465 -0.32758 -0.32604 -0.32367 -0.30799 -0.30459 -0.28570 -0.26775 -0.25852 -0.25593 -0.24553 -0.06773 -0.04556 -0.01945 -0.00034 0.00511 0.01433 0.01657 0.01944 0.02934 0.03118 0.03339 0.04138 0.04407 0.04809 0.04979 0.05229 0.05898 0.06268 0.06584 0.07007 0.07250 0.07371 0.07576 0.07952 0.08066 0.08810 0.09152 0.09448 0.09852 0.09937 0.10385 0.10704 0.10871 0.10968 0.11569 0.11803 0.12148 0.12315 0.12599 0.13001 0.13609 0.13991 0.14273 0.14533 0.14795 0.14892 0.15201 0.15905 0.16095 0.16183 0.16531 0.16833 0.17463 0.17880 0.18080 0.18172 0.18412 0.18485 0.18712 0.19129 0.19435 0.19524 0.19923 0.20252 0.20357 0.20655 0.20712 0.21207 0.21667 0.21930 0.22170 0.22277 0.22467 0.22855 0.22934 0.23509 0.23643 0.23951 0.24327 0.24577 0.24724 0.25069 0.25361 0.25632 0.25908 0.26157 0.26372 0.26658 0.27051 0.27174 0.27456 0.27654 0.27961 0.28239 0.28518 0.28810 0.29208 0.29356 0.29572 0.29843 0.30202 0.30317 0.30633 0.30997 0.31679 0.31947 0.32494 0.32766 0.32955 0.33455 0.33654 0.33919 0.34330 0.34779 0.34916 0.35205 0.35793 0.36371 0.36696 0.37388 0.37412 0.37782 0.38542 0.39270 0.39734 0.40567 0.40737 0.41248 0.42097 0.42720 0.43515 0.44633 0.45354 0.45583 0.46308 0.46433 0.47186 0.47450 0.48473 0.49472 0.50109 0.50854 0.51398 0.51987 0.53213 0.53403 0.53676 0.54050 0.55234 0.55759 0.56202 0.56906 0.57348 0.57664 0.57848 0.59063 0.59289 0.60319 0.60805 0.61194 0.61622 0.63234 0.63388 0.64024 0.64391 0.65100 0.65807 0.66565 0.66912 0.67204 0.67377 0.67823 0.68339 0.68967 0.69432 0.69736 0.70321 0.71007 0.71516 0.72113 0.72235 0.72627 0.73235 0.73702 0.74204 0.74757 0.74830 0.75275 0.75679 0.76070 0.76403 0.76727 0.77107 0.77998 0.78621 0.79533 0.79807 0.80332 0.81008 0.81262 0.82436 0.82722 0.83680 0.84378 0.84476 0.85707 0.86362 0.87006 0.88808 0.89573 0.90474 0.91044 0.91342 0.92195 0.92872 0.93151 0.94663 0.94840 0.95459 0.96361 0.97255 0.97701 0.98248 0.99288 1.00863 1.01891 1.02229 1.03215 1.03676 1.06118 1.06448 1.07543 1.07751 1.09999 1.10444 1.10760 1.12057 1.12268 1.13163 1.14036 1.14713 1.15495 1.16885 1.17951 1.19287 1.19827 1.20989 1.21836 1.23361 1.23650 1.25195 1.25871 1.26523 1.27569 1.28133 1.29775 1.30738 1.33336 1.34937 1.35486 1.36394 1.36614 1.39822 1.39902 1.40352 1.41406 1.42159 1.44547 1.46336 1.47038 1.47291 1.47888 1.48725 1.49081 1.50262 1.50625 1.51067 1.52395 1.53149 1.54428 1.54742 1.56161 1.56783 1.57151 1.57466 1.58084 1.58495 1.59362 1.59684 1.60102 1.60442 1.60829 1.61900 1.62488 1.62924 1.63264 1.63613 1.64625 1.65016 1.66066 1.67046 1.67534 1.67745 1.67899 1.68988 1.69813 1.70514 1.71272 1.72227 1.73172 1.73778 1.73968 1.74600 1.75384 1.76470 1.77316 1.78288 1.79054 1.80088 1.80227 1.80808 1.81386 1.82682 1.82749 1.83055 1.84360 1.84902 1.86889 1.87876 1.88012 1.89529 1.91110 1.91559 1.92144 1.95411 1.96564 1.96872 1.98409 1.99966 2.00424 2.01211 2.01955 2.02461 2.04841 2.05079 2.05369 2.06340 2.07747 2.08693 2.09416 2.09627 2.10928 2.12064 2.12614 2.13033 2.15210 2.16182 2.17089 2.18873 2.19312 2.20256 2.21260 2.21967 2.24340 2.25778 2.27359 2.28340 2.28756 2.30417 2.32593 2.33109 2.34343 2.35286 2.37373 2.38124 2.39674 2.41334 2.41898 2.42546 2.43481 2.45269 2.47035 2.47596 2.48432 2.49396 2.49604 2.50251 2.51000 2.51523 2.52254 2.52591 2.54012 2.54931 2.55352 2.55894 2.56411 2.57639 2.58707 2.59527 2.59866 2.60952 2.61173 2.61934 2.62602 2.63476 2.66092 2.67551 2.67977 2.68886 2.69359 2.69908 2.70737 2.71426 2.72007 2.72276 2.72995 2.73673 2.73815 2.74387 2.75551 2.76275 2.76633 2.78100 2.80336 2.80382 2.82341 2.83092 2.83572 2.83992 2.85619 2.86315 2.88027 2.89559 2.89877 2.90716 2.91673 2.92832 2.93338 2.94685 2.94785 2.95475 2.95686 2.97234 2.98433 2.99631 3.00317 3.00719 3.02199 3.06238 3.07171 3.08305 3.10964 3.12188 3.13377 3.15965 3.16747 3.20247 3.24984 3.27626 3.28773 3.30115 3.33552 3.34471 3.36853 3.41661 3.43711 3.47566 3.47705 3.52863 3.54193 3.56822 3.61089 3.62577 3.67857 3.72331 3.74737 3.77092 3.79734 3.79807 3.81449 3.81663 3.82675 3.83111 3.83425 3.84521 3.85048 3.85667 3.86276 3.87211 3.88706 3.95024 3.95747 3.97668 3.99640 4.00733 4.02931 4.05428 4.06542 4.12268 4.13836 4.23905 4.27186 4.27255 4.29824 4.31058 4.36252 4.39056 4.57545 4.60008 4.66039 4.88976 5.02051 5.07278 5.11891 5.25223 5.45545 5.54802 5.77658 23.71766 23.77341 23.84028 23.86116 23.88482 23.90803 23.96704 23.98028 23.98155 24.00166 24.00751 24.01333 24.02097 24.03593 24.11956 24.13017 35.53935 35.55383 35.57660 35.60350 35.60939 50.03164 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 41 42 43 44 45 O N N N N N 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 H H H H H H -0.454236 0.679411 -0.407903 0.346777 -0.100316 -0.124679 -0.392884 0.400977 -0.588930 -0.471393 -0.682610 -0.651343 1.230309 -0.450911 -0.636894 -0.201142 -0.202330 -0.650244 -0.430656 0.832366 -0.410610 -0.648943 0.186110 0.164444 0.164516 0.180080 0.161447 0.154130 0.157537 0.152954 0.158959 0.163299 0.161171 0.183307 0.195596 0.199975 0.181216 0.184465 0.185914 0.159556 0.161526 0.165589 0.205441 0.192212 0.196742 -0.00000 -1.19690745e+00 -1.06012116e+00 1.95521211e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.0422 -2.6946 4.9697 6.4198 -113.7464 -172.2463 -132.3248 -7.4812 -5.8350 5.9887 25.6928 -32.8072 7.1144 -7.4812 -5.8350 5.9887 -1.3435 -64.7096 14.5384 -104.9658 -69.2713 8.7501 13.4359 -7.3825 31.8007 17.2241 -6087.9684 -2985.9929 -966.7233 -184.7512 -11.2320 -210.8075 87.0701 -38.4934 4.8273 -1686.7021 -1262.1396 -561.6118 36.2397 42.4852 -12.7212 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -972.8403559 4.277E-9 5.546E-6 19.1795993,-24.2183014,5.0387022,-5.7990953,-4.0601215,4.845644 C01 [X(C16H23N5O1)] -1.2245676 -1.0268003 1.9558666 0.000000134 0.000001544 -0.000000934 -0.000004242 -0.000002445 -0.000019075 0.000002191 0.000004857 0.000006162 0.000010581 -0.000009120 -0.000011153 0.000012019 -0.000009984 -0.000008623 -0.000011484 0.000006323 0.000019876 -0.000005664 -0.000003641 0.000002940 -0.000002372 0.000007498 0.000001537 -0.000002574 0.000002435 -0.000003773 0.000020834 -0.000006647 0.000007896 -0.000000428 0.000000265 0.000001380 0.000003681 0.000000959 0.000004132 -0.000000750 0.000011211 0.000002150 -0.000000844 -0.000004248 0.000003683 -0.000003430 -0.000000313 -0.000000527 -0.000017203 -0.000000112 -0.000008224 -0.000001540 0.000001755 -0.000002314 -0.000007856 0.000018954 0.000014173 0.000003147 -0.000001348 0.000001788 0.000004108 -0.000005185 -0.000001530 -0.000001982 -0.000007576 0.000005073 0.000004800 -0.000006404 -0.000001756 0.000001855 0.000002489 -0.000002917 0.000001205 0.000000706 0.000002913 0.000001826 0.000004136 -0.000001314 0.000001524 0.000004036 0.000000914 0.000000454 0.000005232 -0.000001608 0.000001953 -0.000000826 0.000001757 0.000001566 0.000000335 -0.000000451 0.000002219 0.000000878 0.000001638 -0.000000599 -0.000003198 0.000002579 -0.000000714 -0.000001215 0.000000826 -0.000000574 -0.000002022 -0.000000495 -0.000001749 0.000003662 0.000001161 -0.000000623 -0.000002455 -0.000003737 -0.000001356 0.000001273 -0.000005316 -0.000003269 -0.000001049 -0.000005517 -0.000000590 0.000000159 -0.000000947 -0.000001056 -0.000000577 -0.000000705 -0.000001005 -0.000005110 -0.000000530 -0.000001842 -0.000003353 -0.000003481 -0.000002616 -0.000003617 -0.000002602 0.000000079 -0.000001334 -0.000000570 -0.000000397 0.000004223 0.000002354 0.000002584 -0.000001149 0.000003169 278.2040999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;2;3;4;5;6;1;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nO0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.51,-2.8814,.091;-2.1087,-.6982,-.6404;-1.5754,-.003,-1.6845;2.4244,-.8261,-.2767;2.8155,2.7708,-.9857;2.0168,3.3375,-.0727;-3.5145,-.4683,-.2599;-3.699,.9862,.2364;-4.4385,-.8542,-1.4151;-1.1753,-1.405,.0424;-5.1106,1.1895,.8016;-2.6468,1.3647,1.2873;.0392,-1.1521,-.5967;-.2782,-.2695,-1.6538;-1.4703,-2.2125,1.2598;1.3528,-1.6917,-.2171;3.7902,-1.3589,-.0599;2.2557,.5788,-.168;4.1722,-1.3906,1.4162;1.4512,1.1656,.7928;2.9327,1.4475,-1.036;1.3615,2.5559,.7863;-3.701,-1.1407,.5792;-3.5733,1.6426,-.6321;-5.4792,-.8356,-1.0895;-4.3267,-.1636,-2.254;-4.212,-1.865,-1.7624;-5.22,2.2086,1.1825;-5.2976,.4999,1.6323;-5.8865,1.0329,.0493;-2.81,2.39,1.6306;-1.6287,1.306,.8945;-2.7128,.7047,2.1586;.3867,.1573,-2.39;-1.9123,-1.592,2.0433;-2.1712,-3.0216,1.0362;-.5502,-2.6524,1.6408;3.8205,-2.3563,-.4952;4.4817,-.7319,-.6233;4.1466,-.3864,1.8479;3.4906,-2.03,1.9813;5.1868,-1.7831,1.525;.9025,.5764,1.5155;3.5854,1.0615,-1.8098;.7394,3.0721,1.5077; Gaussian 16 GINC-CIBELES25 ALCAMI Optimization Dimpropyridaz CONF8 water EM64L-G16RevC.01 129 C1[X(C16H23N5O)] 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 0 0 0 0 0 278.2040999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;2;3;4;5;6;1;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nO0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.51,-2.8814,.091;-2.1087,-.6982,-.6404;-1.5754,-.003,-1.6845;2.4244,-.8261,-.2767;2.8155,2.7708,-.9857;2.0168,3.3375,-.0727;-3.5145,-.4683,-.2599;-3.699,.9862,.2364;-4.4385,-.8542,-1.4151;-1.1753,-1.405,.0424;-5.1106,1.1895,.8016;-2.6468,1.3647,1.2873;.0392,-1.1521,-.5967;-.2782,-.2695,-1.6538;-1.4703,-2.2125,1.2598;1.3528,-1.6917,-.2171;3.7902,-1.3589,-.0599;2.2557,.5788,-.168;4.1722,-1.3906,1.4162;1.4512,1.1656,.7928;2.9327,1.4475,-1.036;1.3615,2.5559,.7863;-3.701,-1.1407,.5792;-3.5733,1.6426,-.6321;-5.4792,-.8356,-1.0895;-4.3267,-.1636,-2.254;-4.212,-1.865,-1.7624;-5.22,2.2086,1.1825;-5.2976,.4999,1.6323;-5.8865,1.0329,.0493;-2.81,2.39,1.6306;-1.6287,1.306,.8945;-2.7128,.7047,2.1586;.3867,.1573,-2.39;-1.9123,-1.592,2.0433;-2.1712,-3.0216,1.0362;-.5502,-2.6524,1.6408;3.8205,-2.3563,-.4952;4.4817,-.7319,-.6233;4.1466,-.3864,1.8479;3.4906,-2.03,1.9813;5.1868,-1.7831,1.525;.9025,.5764,1.5155;3.5854,1.0615,-1.8098;.7394,3.0721,1.5077; Optimization Dimpropyridaz CONF8 water 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 41 42 43 44 45 16 14 14 14 14 14 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 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 2 2 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 1 1 1 1 1 1 5.6000000 4.5500000 4.5500000 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 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 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 R43 R44 R45 R46 1 2 2 2 3 4 4 4 5 5 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 14 15 15 15 17 17 17 18 18 19 19 19 20 20 21 22 16 3 7 10 14 16 17 18 6 21 22 8 9 23 11 12 24 25 26 27 13 15 28 29 30 31 32 33 14 16 34 35 36 37 19 38 39 20 21 40 41 42 22 43 44 45 1.2389 1.363 1.4744 1.3554 1.3246 1.3788 1.482 1.4192 1.3389 1.3294 1.3334 1.5479 1.5288 1.0913 1.5341 1.5346 1.0959 1.0906 1.0923 1.0925 1.3956 1.4903 1.0935 1.0958 1.0919 1.0935 1.0928 1.0951 1.4132 1.47 1.0799 1.0928 1.0935 1.0888 1.5251 1.0887 1.0902 1.3837 1.4023 1.0934 1.0922 1.0932 1.3933 1.0819 1.0834 1.0835 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 3 3 7 2 16 16 17 6 5 2 2 2 8 8 9 7 7 7 11 11 12 7 7 7 25 25 26 2 2 13 8 8 8 28 28 29 8 8 8 31 31 32 10 10 14 3 3 13 10 10 10 35 35 36 1 1 4 4 4 4 19 19 38 4 4 20 17 17 17 40 40 41 18 18 22 5 5 18 6 6 20 2 2 2 3 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 7 10 10 14 17 18 18 21 22 8 9 23 9 23 23 11 12 24 12 24 24 25 26 27 26 27 27 13 15 15 28 29 30 29 30 30 31 32 33 32 33 33 14 16 16 13 34 34 35 36 37 36 37 37 4 13 13 19 38 39 38 39 39 20 21 21 40 41 42 41 42 42 22 43 43 18 44 44 20 45 45 119.4218 112.4828 127.4391 105.2386 118.9627 121.7188 117.0185 119.9753 118.974 110.0519 109.9923 105.3813 114.046 108.1843 108.7981 110.628 111.6949 107.1589 110.2425 108.5511 108.4412 110.2895 111.0307 110.3946 108.433 107.9657 108.6421 105.9103 123.9002 130.1319 110.1138 110.6656 112.3987 107.7786 107.6106 108.1092 110.1158 112.2968 110.787 107.5927 107.8429 108.0432 105.0836 126.3654 128.5475 111.2811 120.5101 128.1988 110.9813 111.1497 109.7247 107.9043 108.6773 108.3202 120.9953 122.0122 116.929 112.3272 107.2516 107.5893 111.1618 110.6836 107.6129 122.829 120.5592 116.6022 110.9268 110.8922 109.6477 108.5929 108.1923 108.5121 117.2175 121.8537 120.9252 123.4125 115.7737 120.8095 123.7973 115.5838 120.6178 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 7 10 3 3 3 10 10 10 3 3 7 7 2 2 17 17 18 18 16 16 16 18 18 18 16 16 17 17 21 6 6 5 5 2 2 2 9 9 9 23 23 23 2 2 2 8 8 8 23 23 23 7 7 7 12 12 12 24 24 24 7 7 7 11 11 11 24 24 24 2 2 15 15 2 2 2 13 13 13 10 10 16 16 10 10 14 14 4 4 4 38 38 38 39 39 39 4 4 21 21 4 4 20 20 18 18 43 43 2 2 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 6 6 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 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 3 3 7 7 7 7 7 7 10 10 10 10 14 14 16 16 16 16 17 17 17 17 17 17 18 18 18 18 6 21 21 22 22 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 15 15 14 14 14 14 16 16 16 16 19 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 14 14 8 9 23 8 9 23 13 15 13 15 13 34 1 13 1 13 19 38 39 19 38 39 20 21 20 21 22 18 44 20 45 11 12 24 11 12 24 11 12 24 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 14 16 14 16 35 36 37 35 36 37 3 34 3 34 1 4 1 4 40 41 42 40 41 42 40 41 42 22 43 22 43 5 44 5 44 6 45 6 45 170.9715 -0.4263 -64.2523 62.2156 179.3269 105.7236 -127.8085 -10.6972 0.0675 177.5534 -170.4885 6.9975 0.6173 179.552 4.3054 -172.8534 -157.9557 24.8855 -86.8735 35.5504 151.0702 76.2132 -161.3629 -45.8432 45.5363 -135.6232 -117.0521 61.7884 0.8126 -0.096 179.153 -0.2509 179.3744 -172.8359 -49.6305 68.9993 63.0114 -173.7832 -55.1534 -58.1847 65.0207 -176.3495 171.1681 -68.6124 51.9394 -64.6472 55.5723 176.1241 56.2076 176.4271 -63.0211 177.9615 58.9054 -62.0765 53.9191 -65.137 173.8811 -64.7264 176.2175 55.2356 -179.1442 60.9824 -59.9305 -55.7203 -175.5937 63.4934 62.9924 -56.881 -177.7939 0.2969 179.6636 -176.9737 2.393 -57.7867 62.3059 -177.9093 119.0505 -120.8569 -1.0721 -0.5861 -179.4182 -179.934 1.2338 43.9237 -138.9487 -136.8582 40.2695 -60.1725 60.581 -179.6082 179.6443 -59.6022 60.2086 60.1084 -179.138 -59.3272 -179.4895 -0.1646 1.6273 -179.0479 179.9284 0.7157 -1.1613 179.626 -1.0144 179.3784 179.6541 0.0469 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00087 0.00163 0.00239 0.00263 0.00312 0.00329 0.00381 0.00492 0.00631 0.00654 0.00879 0.01019 0.01233 0.01466 0.01506 0.01747 0.02312 0.02431 0.02718 0.03133 0.03439 0.03485 0.03614 0.03810 0.04032 0.04180 0.04216 0.04245 0.04378 0.04400 0.04429 0.04445 0.04489 0.04528 0.04542 0.04686 0.04803 0.04963 0.05242 0.05280 0.05518 0.05587 0.05725 0.05773 0.08133 0.11130 0.11243 0.11833 0.12079 0.12130 0.12186 0.12210 0.12255 0.12658 0.12793 0.12862 0.13464 0.13516 0.13762 0.14174 0.14585 0.14624 0.14771 0.14991 0.16080 0.16191 0.17352 0.18218 0.18469 0.18833 0.19038 0.19349 0.19973 0.20205 0.21934 0.22360 0.22690 0.23508 0.23739 0.25012 0.26616 0.27298 0.27497 0.27601 0.28043 0.28373 0.29586 0.30246 0.30917 0.31780 0.32169 0.32815 0.32952 0.33025 0.33276 0.33322 0.33333 0.33387 0.33511 0.33568 0.33608 0.33915 0.33941 0.34128 0.34234 0.34283 0.34333 0.34625 0.34670 0.34982 0.35180 0.35797 0.36029 0.36303 0.36625 0.37028 0.37529 0.40659 0.41697 0.42345 0.43134 0.43582 0.46855 0.48755 0.49140 0.52508 0.53624 0.55733 0.71216 Angle between quadratic step and forces= 75.01 degrees. 1 2 0.00038175 0.00000006 0.00000003 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 2.34123 2.57572 2.78625 2.56129 2.50317 2.60560 2.80049 2.68188 2.53017 2.51227 2.51979 2.92507 2.88895 2.06234 2.89895 2.89989 2.07095 2.06100 2.06411 2.06454 2.63724 2.81628 2.06638 2.07067 2.06345 2.06635 2.06518 2.06942 2.67062 2.77783 2.04078 2.06517 2.06640 2.05746 2.88206 2.05726 2.06024 2.61478 2.65000 2.06616 2.06394 2.06592 2.63288 2.04451 2.04738 2.04744 2.08430 1.96320 2.22423 1.83676 2.07629 2.12439 2.04236 2.09396 2.07649 1.92077 1.91973 1.83925 1.99048 1.88817 1.89889 1.93082 1.94944 1.87028 1.92410 1.89457 1.89266 1.92492 1.93785 1.92675 1.89251 1.88436 1.89616 1.84848 2.16247 2.27123 1.92185 1.93148 1.96173 1.88109 1.87816 1.88686 1.92188 1.95995 1.93360 1.87785 1.88221 1.88571 1.83405 2.20549 2.24358 1.94222 2.10330 2.23749 1.93699 1.93993 1.91506 1.88329 1.89678 1.89054 2.11177 2.12951 2.04080 1.96048 1.87189 1.87779 1.94014 1.93179 1.87820 2.14377 2.10416 2.03509 1.93604 1.93543 1.91371 1.89530 1.88831 1.89389 2.04583 2.12675 2.11054 2.15395 2.02063 2.10852 2.16067 2.01732 2.10518 2.98401 -0.00744 -1.12141 1.08587 3.12984 1.84523 -2.23068 -0.18670 0.00118 3.09889 -2.97559 0.12213 0.01077 3.13377 0.07514 -3.01686 -2.75685 0.43433 -1.51623 0.62047 2.63667 1.33017 -2.81631 -0.80011 0.79476 -2.36707 -2.04294 1.07841 0.01418 -0.00168 3.12681 -0.00438 3.13067 -3.01656 -0.86622 1.20426 1.09976 -3.03309 -0.96261 -1.01551 1.13483 -3.07788 2.98745 -1.19751 0.90651 -1.12831 0.96992 3.07395 0.98101 3.07923 -1.09993 3.10601 1.02809 -1.08344 0.94107 -1.13686 3.03480 -1.12969 3.07557 0.96404 -3.12666 1.06434 -1.04598 -0.97250 -3.06469 1.10817 1.09942 -0.99276 -3.10309 0.00518 3.13572 -3.08877 0.04177 -1.00857 1.08744 -3.10510 2.07782 -2.10935 -0.01871 -0.01023 -3.13144 -3.14044 0.02153 0.76661 -2.42511 -2.38863 0.70283 -1.05021 1.05734 -3.13475 3.13538 -1.04025 1.05084 1.04909 -3.12655 -1.03546 -3.13268 -0.00287 0.02840 -3.12497 3.14034 0.01249 -0.02027 3.13507 -0.01770 3.13074 3.13556 0.00082 -0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -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 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00003 -0.00002 0.00003 -0.00001 0.00003 0.00006 -0.00002 -0.00002 0.00003 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00005 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00004 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00003 -0.00000 -0.00003 0.00000 0.00000 -0.00003 -0.00006 -0.00002 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 0.00000 0.00004 -0.00002 0.00001 -0.00000 -0.00001 0.00002 -0.00000 0.00000 -0.00003 -0.00000 0.00001 0.00002 0.00000 -0.00001 -0.00007 0.00009 -0.00000 -0.00002 0.00000 0.00001 0.00001 0.00000 -0.00002 -0.00000 -0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00001 -0.00000 -0.00004 0.00001 -0.00000 0.00002 0.00002 -0.00002 0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00002 0.00002 0.00000 0.00004 -0.00007 0.00002 0.00001 -0.00002 -0.00000 -0.00000 0.00001 0.00001 -0.00002 0.00002 0.00000 0.00001 -0.00002 0.00001 0.00002 -0.00002 -0.00000 -0.00030 0.00007 0.00017 0.00014 0.00018 -0.00026 -0.00029 -0.00026 -0.00005 0.00004 0.00036 0.00045 -0.00007 -0.00006 -0.00012 -0.00010 0.00025 0.00027 0.00006 0.00003 0.00004 -0.00029 -0.00031 -0.00031 -0.00015 -0.00016 0.00020 0.00019 -0.00002 -0.00000 0.00000 0.00002 0.00000 0.00030 0.00028 0.00029 0.00033 0.00031 0.00032 0.00029 0.00027 0.00028 0.00023 0.00022 0.00021 0.00020 0.00019 0.00018 0.00022 0.00021 0.00020 0.00023 0.00024 0.00024 0.00023 0.00024 0.00024 0.00023 0.00023 0.00024 0.00018 0.00017 0.00016 0.00016 0.00015 0.00014 0.00017 0.00017 0.00016 0.00001 0.00025 -0.00008 0.00016 -0.00036 -0.00039 -0.00039 -0.00025 -0.00028 -0.00028 0.00004 0.00003 -0.00021 -0.00022 -0.00062 -0.00064 -0.00032 -0.00034 -0.00007 -0.00008 -0.00009 -0.00005 -0.00007 -0.00008 -0.00006 -0.00007 -0.00008 -0.00004 -0.00005 -0.00003 -0.00004 0.00003 0.00003 0.00003 0.00003 0.00001 0.00003 0.00002 0.00003 -0.00000 -0.00001 0.00001 0.00003 -0.00002 0.00003 -0.00001 0.00003 0.00006 -0.00002 -0.00002 0.00003 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00005 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00004 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00003 -0.00000 -0.00003 0.00000 0.00000 -0.00003 -0.00006 -0.00002 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 0.00000 0.00004 -0.00002 0.00001 -0.00000 -0.00001 0.00002 -0.00000 0.00000 -0.00003 -0.00000 0.00001 0.00002 0.00000 -0.00001 -0.00007 0.00009 -0.00000 -0.00002 0.00000 0.00001 0.00001 0.00000 -0.00002 -0.00000 -0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00001 -0.00000 -0.00004 0.00001 -0.00000 0.00002 0.00002 -0.00002 0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00002 0.00002 0.00000 0.00004 -0.00007 0.00002 0.00001 -0.00002 -0.00000 -0.00000 0.00001 0.00001 -0.00002 0.00002 0.00000 0.00001 -0.00002 0.00001 0.00002 -0.00002 -0.00000 -0.00030 0.00007 0.00017 0.00014 0.00018 -0.00026 -0.00029 -0.00026 -0.00005 0.00004 0.00036 0.00045 -0.00007 -0.00006 -0.00012 -0.00010 0.00025 0.00027 0.00006 0.00003 0.00004 -0.00029 -0.00031 -0.00031 -0.00015 -0.00016 0.00020 0.00019 -0.00002 -0.00000 0.00000 0.00002 0.00000 0.00030 0.00028 0.00029 0.00033 0.00031 0.00032 0.00029 0.00027 0.00028 0.00023 0.00022 0.00021 0.00020 0.00019 0.00018 0.00022 0.00021 0.00020 0.00023 0.00024 0.00024 0.00023 0.00024 0.00024 0.00023 0.00023 0.00024 0.00018 0.00017 0.00016 0.00016 0.00015 0.00014 0.00017 0.00017 0.00016 0.00001 0.00025 -0.00008 0.00016 -0.00036 -0.00039 -0.00039 -0.00025 -0.00028 -0.00028 0.00004 0.00003 -0.00021 -0.00022 -0.00062 -0.00064 -0.00032 -0.00034 -0.00007 -0.00008 -0.00009 -0.00005 -0.00007 -0.00008 -0.00006 -0.00007 -0.00008 -0.00004 -0.00005 -0.00003 -0.00004 0.00003 0.00003 0.00003 0.00003 0.00001 0.00003 0.00002 0.00003 2.34123 2.57571 2.78626 2.56132 2.50315 2.60563 2.80048 2.68191 2.53023 2.51225 2.51977 2.92510 2.88894 2.06233 2.89894 2.89989 2.07094 2.06100 2.06410 2.06453 2.63723 2.81627 2.06637 2.07067 2.06345 2.06635 2.06518 2.06941 2.67062 2.77778 2.04077 2.06517 2.06640 2.05745 2.88207 2.05726 2.06024 2.61475 2.65000 2.06616 2.06395 2.06592 2.63288 2.04450 2.04738 2.04744 2.08428 1.96319 2.22420 1.83676 2.07629 2.12436 2.04229 2.09394 2.07648 1.92076 1.91972 1.83925 1.99047 1.88817 1.89892 1.93080 1.94946 1.87027 1.92409 1.89459 1.89266 1.92492 1.93783 1.92675 1.89252 1.88437 1.89617 1.84847 2.16240 2.27132 1.92184 1.93146 1.96173 1.88110 1.87817 1.88687 1.92187 1.95995 1.93359 1.87786 1.88221 1.88572 1.83406 2.20549 2.24357 1.94223 2.10328 2.23750 1.93699 1.93989 1.91507 1.88328 1.89679 1.89056 2.11175 2.12952 2.04081 1.96049 1.87189 1.87778 1.94012 1.93181 1.87820 2.14381 2.10409 2.03512 1.93605 1.93541 1.91371 1.89530 1.88833 1.89390 2.04581 2.12677 2.11055 2.15396 2.02062 2.10853 2.16069 2.01730 2.10518 2.98371 -0.00737 -1.12124 1.08601 3.13002 1.84496 -2.23097 -0.18696 0.00113 3.09893 -2.97522 0.12258 0.01070 3.13371 0.07503 -3.01696 -2.75660 0.43460 -1.51617 0.62051 2.63671 1.32988 -2.81662 -0.80042 0.79461 -2.36723 -2.04275 1.07860 0.01416 -0.00168 3.12681 -0.00436 3.13068 -3.01626 -0.86593 1.20455 1.10008 -3.03278 -0.96229 -1.01523 1.13510 -3.07760 2.98768 -1.19729 0.90672 -1.12811 0.97011 3.07413 0.98123 3.07945 -1.09973 3.10625 1.02833 -1.08320 0.94130 -1.13662 3.03504 -1.12946 3.07581 0.96428 -3.12648 1.06451 -1.04582 -0.97235 -3.06454 1.10831 1.09960 -0.99259 -3.10293 0.00519 3.13597 -3.08886 0.04193 -1.00893 1.08705 -3.10549 2.07757 -2.10964 -0.01899 -0.01019 -3.13140 -3.14065 0.02132 0.76599 -2.42575 -2.38895 0.70250 -1.05028 1.05726 -3.13484 3.13533 -1.04032 1.05076 1.04903 -3.12662 -1.03553 -3.13272 -0.00292 0.02837 -3.12502 3.14038 0.01253 -0.02024 3.13509 -0.01769 3.13077 3.13557 0.00085 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000003 0.001345 0.000382 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.172910e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 2 2 2 3 4 4 4 5 5 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 14 15 15 15 17 17 17 18 18 19 19 19 20 20 21 22 16 3 7 10 14 16 17 18 6 21 22 8 9 23 11 12 24 25 26 27 13 15 28 29 30 31 32 33 14 16 34 35 36 37 19 38 39 20 21 40 41 42 22 43 44 45 1.2389 1.363 1.4744 1.3554 1.3246 1.3788 1.482 1.4192 1.3389 1.3294 1.3334 1.5479 1.5288 1.0913 1.5341 1.5346 1.0959 1.0906 1.0923 1.0925 1.3956 1.4903 1.0935 1.0958 1.0919 1.0935 1.0928 1.0951 1.4132 1.47 1.0799 1.0928 1.0935 1.0888 1.5251 1.0887 1.0902 1.3837 1.4023 1.0934 1.0922 1.0932 1.3933 1.0819 1.0834 1.0835 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 3 3 7 2 16 16 17 6 5 2 2 2 8 8 9 7 7 7 11 11 12 7 7 7 25 25 26 2 2 13 8 8 8 28 28 29 8 8 8 31 31 32 10 10 14 3 3 13 10 10 10 35 35 36 1 1 4 4 4 4 19 19 38 4 4 20 17 17 17 40 40 41 18 18 22 5 5 18 6 6 20 2 2 2 3 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 7 10 10 14 17 18 18 21 22 8 9 23 9 23 23 11 12 24 12 24 24 25 26 27 26 27 27 13 15 15 28 29 30 29 30 30 31 32 33 32 33 33 14 16 16 13 34 34 35 36 37 36 37 37 4 13 13 19 38 39 38 39 39 20 21 21 40 41 42 41 42 42 22 43 43 18 44 44 20 45 45 119.4218 112.4828 127.4391 105.2386 118.9627 121.7188 117.0185 119.9753 118.974 110.0519 109.9923 105.3813 114.046 108.1843 108.7981 110.628 111.6949 107.1589 110.2425 108.5511 108.4412 110.2895 111.0307 110.3946 108.433 107.9657 108.6421 105.9103 123.9002 130.1319 110.1138 110.6656 112.3987 107.7786 107.6106 108.1092 110.1158 112.2968 110.787 107.5927 107.8429 108.0432 105.0836 126.3654 128.5475 111.2811 120.5101 128.1988 110.9813 111.1497 109.7247 107.9043 108.6773 108.3202 120.9953 122.0122 116.929 112.3272 107.2516 107.5893 111.1618 110.6836 107.6129 122.829 120.5592 116.6022 110.9268 110.8922 109.6477 108.5929 108.1923 108.5121 117.2175 121.8537 120.9252 123.4125 115.7737 120.8095 123.7973 115.5838 120.6178 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 7 10 3 3 3 10 10 10 3 3 7 7 2 2 17 17 18 18 16 16 16 18 18 18 16 16 17 17 21 6 6 5 5 2 2 2 9 9 9 23 23 23 2 2 2 8 8 8 23 23 23 7 7 7 12 12 12 24 24 24 7 7 7 11 11 11 24 24 24 2 2 15 15 2 2 2 13 13 13 10 10 16 16 10 10 14 14 4 4 4 38 38 38 39 39 39 4 4 21 21 4 4 20 20 18 18 43 2 2 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 6 6 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 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 3 3 7 7 7 7 7 7 10 10 10 10 14 14 16 16 16 16 17 17 17 17 17 17 18 18 18 18 6 21 21 22 22 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 15 15 14 14 14 14 16 16 16 16 19 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 14 14 8 9 23 8 9 23 13 15 13 15 13 34 1 13 1 13 19 38 39 19 38 39 20 21 20 21 22 18 44 20 45 11 12 24 11 12 24 11 12 24 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 14 16 14 16 35 36 37 35 36 37 3 34 3 34 1 4 1 4 40 41 42 40 41 42 40 41 42 22 43 22 43 5 44 5 44 6 45 6 170.9715 -0.4263 -64.2523 62.2156 179.3269 105.7236 -127.8085 -10.6972 0.0675 177.5534 -170.4885 6.9975 0.6173 179.552 4.3054 -172.8534 -157.9557 24.8855 -86.8735 35.5504 151.0702 76.2132 -161.3629 -45.8432 45.5363 -135.6232 -117.0521 61.7884 0.8126 -0.096 179.153 -0.2509 179.3744 -172.8359 -49.6305 68.9993 63.0114 -173.7832 -55.1534 -58.1847 65.0207 -176.3495 171.1681 -68.6124 51.9394 -64.6472 55.5723 176.1241 56.2076 176.4271 -63.0211 177.9615 58.9054 -62.0765 53.9191 -65.137 173.8811 -64.7264 176.2175 55.2356 -179.1442 60.9824 -59.9305 -55.7203 -175.5937 63.4934 62.9924 -56.881 -177.7939 0.2969 179.6636 -176.9737 2.393 -57.7867 62.3059 -177.9093 119.0505 -120.8569 -1.0721 -0.5861 -179.4182 -179.934 1.2338 43.9237 -138.9487 -136.8582 40.2695 -60.1725 60.581 -179.6082 179.6443 -59.6022 60.2086 60.1084 -179.138 -59.3272 -179.4895 -0.1646 1.6273 -179.0479 179.9284 0.7157 -1.1613 179.626 -1.0144 179.3784 179.6541 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 644 A 622 A 622 976 644 81 81 1885.6855444151 45 45 45 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 -0.0528158268 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 4.289124 0.000000 4.577895 1.363011 0.000000 2.279362 4.549513 4.319472 0.000000 5.900098 6.033320 5.240415 3.686961 0.000000 6.241605 5.798997 5.163341 4.188457 1.338911 0.000000 5.584992 1.474418 2.450741 5.949750 7.147571 6.716714 0.000000 6.489454 2.476863 3.029514 6.406560 6.864174 6.188215 1.547879 0.000000 6.462387 2.460144 2.999055 6.956739 8.120646 7.812961 1.528764 2.580983 0.000000 3.064821 1.355376 2.260034 3.659941 5.866953 5.717839 2.537847 3.481999 3.616068 0.000000 7.804442 3.828016 4.483298 7.874130 8.277551 7.495178 2.534239 1.534061 3.089012 4.774304 0.000000 6.061298 2.874210 3.442372 5.741330 6.081116 5.243078 2.550865 1.534554 3.928999 3.374352 2.517382 0.000000 2.372031 2.195839 2.260684 2.428533 4.821639 4.933702 3.634601 4.386435 4.561635 1.395570 5.827438 4.135043 0.000000 3.614430 2.135768 1.324618 3.083914 4.388710 4.558184 3.529331 4.105043 4.207916 2.229644 5.613313 4.114708 1.413231 0.000000 3.270450 2.512230 3.682581 4.410439 6.945799 6.688609 3.087128 4.030609 4.220176 1.490312 5.003497 3.765807 2.617204 3.699360 0.000000 1.238926 3.626103 3.685020 1.378823 4.758625 5.074876 5.018940 5.735660 5.972928 2.557563 7.149469 5.253747 1.469962 2.597523 3.228406 0.000000 2.745913 5.964128 5.767765 1.481955 4.343024 5.020061 7.361544 7.853368 8.354784 4.966803 9.298432 7.118132 3.794812 4.503248 5.490319 2.465013 0.000000 3.549085 4.571851 4.161162 1.419192 2.405639 2.770618 5.865166 5.982271 6.958485 3.968819 7.454863 5.173917 2.844720 3.057436 4.869601 2.443942 2.474097 0.000000 3.326588 6.645274 6.676443 2.497886 4.992745 5.405292 7.921276 8.306471 9.080133 5.521245 9.654323 7.355764 4.603311 5.521635 5.704288 3.272243 1.525120 3.171962 0.000000 4.107785 4.266210 4.081973 2.461275 2.757049 2.405410 5.332552 5.183249 6.606248 3.750937 6.561841 4.132479 3.048929 3.322063 4.490528 3.032123 3.545588 1.383684 3.785075 0.000000 4.693997 5.493286 4.779862 2.450372 1.329435 2.310573 6.770463 6.768375 7.731455 5.116206 8.254548 6.044405 3.914459 3.693185 6.168705 3.608518 3.092587 1.402322 3.950288 2.370413 0.000000 5.483608 4.966608 4.612824 3.701088 2.302249 1.333417 5.832354 5.326833 7.079201 4.762134 6.614811 4.211443 4.172609 4.077482 5.566111 4.364577 4.684086 2.370489 4.885902 1.393260 2.649149 0.000000 5.515666 2.053909 3.307074 6.192906 7.759734 7.291901 1.091346 2.154372 2.145552 2.595548 2.732464 2.808930 3.920730 4.178591 2.566630 5.145736 7.521562 6.244738 7.921535 5.648845 7.301594 6.271921 0.000000 6.843169 2.761182 2.794084 6.495628 6.497235 5.868065 2.144255 1.095898 2.756011 3.936098 2.150364 2.149374 4.567471 3.944271 4.781549 5.962908 7.972269 5.943372 8.566727 5.244335 6.521388 5.215185 3.038163 0.000000 7.377506 3.403026 4.035703 7.945298 9.045359 8.639317 2.164011 2.871589 1.090636 4.486484 2.795128 4.302694 5.549417 5.262036 4.846189 6.940484 9.341057 7.916931 9.986824 7.455046 8.716358 7.862328 2.457560 3.159609 0.000000 6.852188 2.794421 2.814213 7.065842 7.824937 7.566692 2.174556 2.813887 1.092277 4.092132 3.432400 4.206957 4.773369 4.094088 4.970218 6.224221 8.492734 6.944786 9.338508 6.665827 7.535078 6.999613 3.061563 2.541705 1.770849 0.000000 6.100018 2.654120 3.228786 6.879635 8.454585 8.289683 2.166738 3.519623 1.092505 3.562393 4.087906 4.709771 4.465483 4.246458 4.095271 5.778045 8.196986 7.095477 8.979153 6.912714 7.908689 7.556786 2.503777 3.740140 1.765814 1.774694 0.000000 8.508364 4.631654 5.137473 8.353197 8.341825 7.431056 3.486389 2.168584 4.091340 5.542309 1.093480 2.710103 6.489948 6.213419 5.797596 7.770030 9.770078 7.769530 10.060968 6.763461 8.483333 6.602560 3.726850 2.514912 3.807378 4.270164 5.126637 0.000000 7.755756 4.095036 5.010843 8.064230 8.822292 8.028599 2.774376 2.177263 3.443631 4.811367 1.095752 2.809575 6.014913 6.048505 4.705695 7.242325 9.429022 7.765224 9.659090 6.833269 8.703726 7.020422 2.519883 3.067016 3.037221 4.060295 4.277291 1.768638 0.000000 8.368470 4.212328 4.760726 8.522514 8.933959 8.233299 2.824062 2.195962 2.793285 5.304550 1.091933 3.484026 6.348675 6.004112 5.612488 7.739636 9.968486 8.157694 10.436452 7.376419 8.895346 7.442849 3.127592 2.487360 2.225769 3.028130 3.805757 1.763662 1.771101 0.000000 6.987128 3.896900 4.270823 6.432719 6.215746 5.205381 3.498608 2.169033 4.738475 4.426773 2.724250 1.093467 5.062136 4.926423 4.807836 6.115815 7.776522 5.672370 7.942927 4.512029 6.401302 4.259273 3.790175 2.502184 4.992788 4.889861 5.619881 2.458042 3.124222 3.715776 0.000000 5.294425 2.569652 2.892642 4.727051 5.042942 4.283849 2.835033 2.195840 4.230370 2.877685 3.485153 1.092846 3.323829 3.286291 3.540954 4.371634 6.113640 4.092138 6.418261 3.084704 4.955054 3.242693 3.221874 2.495082 4.832115 4.399090 4.877330 3.714221 3.828207 4.349486 1.764186 0.000000 5.913254 3.188634 4.069859 5.887675 6.687104 5.854802 2.805013 2.178727 4.263804 3.360472 2.797580 1.095087 4.314277 4.627158 3.295681 5.283537 7.174179 5.487636 7.234951 4.406391 6.529042 4.680815 2.622351 3.067316 4.536059 4.778041 4.921956 3.082368 2.645792 3.824847 1.768813 1.770561 0.000000 4.080509 3.165463 2.091260 3.095998 3.834220 4.259156 4.488699 4.927292 5.025538 3.285921 6.439874 4.917569 2.247454 1.079933 4.731298 3.012227 4.394480 2.933927 5.586862 3.504248 3.159068 4.097860 5.216344 4.580161 6.089842 4.726294 5.062826 6.957423 6.971911 6.787489 5.600764 4.021087 5.531391 0.000000 4.145622 2.835441 4.066285 4.977573 7.110652 6.649414 3.022353 3.619971 4.345879 2.140482 4.416754 3.138979 3.312357 4.252980 1.092840 3.972465 6.082487 5.193671 6.120106 4.525608 6.495751 5.431699 2.355114 4.514332 4.807182 5.131873 4.454973 5.111406 4.000613 5.163337 4.102760 3.130275 2.434903 5.291460 0.000000 3.803221 2.865851 4.107182 5.259621 7.906144 7.694540 3.162850 4.363011 3.980855 2.143065 5.140805 4.419116 3.323774 4.288774 1.093493 3.969654 6.285261 5.831809 6.560790 5.541939 7.093413 6.606886 2.467094 5.148141 4.498857 4.862055 3.651735 6.055659 4.746575 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0.000000 6.168088 5.190484 5.000426 4.606494 3.258535 2.049296 5.809892 5.066202 7.125238 5.085065 6.185901 3.798658 4.771043 4.711358 5.733401 5.103490 5.603493 3.365063 5.631066 2.157011 3.730985 1.083457 6.190890 5.022072 7.790133 7.091176 7.719148 6.030389 6.563285 7.084290 3.616377 3.017077 4.236255 4.879791 5.391908 6.769558 5.869477 6.555382 5.746020 4.866857 5.815997 6.584289 2.501091 4.811254 0.000000 C16H23N5O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 278.2040999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;2;3;4;5;6;1;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nO0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6146,-2.8543,.0722;-2.0187,-.6698,-.5792;-1.5005,.0428,-1.6191;2.5191,-.7911,-.2753;2.892,2.8174,-.9336;2.1036,3.3677,-.0018;-3.4201,-.4496,-.1773;-3.6018,.9966,.3437;-4.3577,-.8201,-1.3265;-1.0749,-1.3845,.0807;-5.0066,1.1873,.9298;-2.5372,1.3617,1.3868;.1308,-1.1186,-.5699;-.2023,-.2206,-1.6091;-1.3523,-2.2115,1.289;1.4505,-1.6604,-.2154;3.8888,-1.3235,-.0842;2.3482,.6115,-.1427;4.2898,-1.3769,1.3863;1.5546,1.1812,.8372;3.0119,1.4953,-1.0058;1.4614,2.5713,.8533;-3.5941,-1.1354,.6536;-3.4888,1.6666,-.5161;-5.3942,-.8094,-.9874;-4.2584,-.1164,-2.1559;-4.1332,-1.8248,-1.6922;-5.1137,2.2001,1.3278;-5.1812,.4845,1.7522;-5.7916,1.0402,.1852;-2.6986,2.3811,1.7479;-1.524,1.3118,.9802;-2.5904,.6881,2.2486;.4521,.2193,-2.347;-1.7857,-1.6044,2.0876;-2.0539,-3.0189,1.062;-.4262,-2.6547,1.6515;3.9161,-2.3139,-.5352;4.5715,-.686,-.6466;4.2672,-.3795,1.8337;3.617,-2.0268,1.9501;5.3066,-1.7683,1.4761;1.0166,.5795,1.5576;3.6556,1.123,-1.7937;.8472,3.0746,1.5904; 0.4521282 0.1958133 0.1604436 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= 622 RedAO= T EigKep= 1.10D-06 NBF= 622 NBsUse= 621 1.00D-06 EigRej= 8.27D-07 NBFU= 621 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= 642 641 641 642 642 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -972.840355916712 -972.840355916715 -0.000000000003 -972.840355917 2 9.685684096709e+02 -6.032633190738e+03 2.205582464209e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414735670 LenY= 1414320290 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= 45. Will process 46 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) 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. 13943 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= 810000000 NMat= 135 IRICut= 337 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 4.37D-14 1.00D-09 XBig12= 2.44D+02 5.52D+00. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 4.37D-14 1.00D-09 XBig12= 6.27D+01 1.20D+00. 135 vectors produced by pass 2 Test12= 4.37D-14 1.00D-09 XBig12= 4.51D-01 6.99D-02. 135 vectors produced by pass 3 Test12= 4.37D-14 1.00D-09 XBig12= 2.97D-03 3.48D-03. 135 vectors produced by pass 4 Test12= 4.37D-14 1.00D-09 XBig12= 8.65D-06 1.68D-04. 106 vectors produced by pass 5 Test12= 4.37D-14 1.00D-09 XBig12= 1.39D-08 6.69D-06. 39 vectors produced by pass 6 Test12= 4.37D-14 1.00D-09 XBig12= 1.66D-11 2.69D-07. 3 vectors produced by pass 7 Test12= 4.37D-14 1.00D-09 XBig12= 2.28D-14 1.02D-08. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 823 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 328.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 346.122 -5.500 351.664 -23.457 -17.856 287.742 343.435 -7.057 369.277 -31.319 -24.334 303.098 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT64752.800S 2024-08-22T15:14:44.000 -19.10961 -14.38903 -14.36463 -14.35888 -14.35567 -14.33523 -10.29586 -10.24827 -10.22457 -10.22280 -10.22133 -10.21342 -10.20706 -10.20412 -10.19860 -10.17777 -10.17241 -10.17052 -10.15741 -10.15599 -10.15096 -10.14939 -1.05992 -1.05307 -1.02921 -0.96314 -0.86146 -0.83902 -0.82377 -0.82084 -0.79050 -0.76183 -0.73341 -0.71375 -0.68658 -0.67826 -0.67045 -0.65563 -0.64078 -0.61773 -0.58959 -0.57838 -0.54348 -0.53445 -0.52961 -0.51290 -0.49927 -0.48591 -0.47719 -0.46449 -0.45043 -0.44814 -0.44190 -0.44065 -0.43798 -0.43091 -0.42553 -0.42269 -0.41504 -0.41206 -0.39855 -0.39020 -0.38604 -0.38091 -0.37872 -0.37479 -0.37258 -0.35981 -0.35115 -0.33767 -0.33465 -0.32758 -0.32604 -0.32367 -0.30799 -0.30459 -0.28570 -0.26775 -0.25852 -0.25593 -0.24553 -0.06773 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4.23905 4.27186 4.27255 4.29824 4.31058 4.36252 4.39056 4.57545 4.60008 4.66039 4.88976 5.02051 5.07278 5.11891 5.25223 5.45545 5.54802 5.77658 23.71766 23.77341 23.84028 23.86116 23.88482 23.90803 23.96704 23.98028 23.98155 24.00166 24.00751 24.01333 24.02097 24.03593 24.11956 24.13017 35.53935 35.55383 35.57660 35.60350 35.60939 50.03164 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 41 42 43 44 45 O N N N N N 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 H H H H H H -0.454236 0.679411 -0.407903 0.346777 -0.100316 -0.124679 -0.392884 0.400977 -0.588930 -0.471393 -0.682610 -0.651343 1.230309 -0.450911 -0.636894 -0.201142 -0.202330 -0.650244 -0.430656 0.832366 -0.410610 -0.648943 0.186110 0.164444 0.164516 0.180080 0.161447 0.154130 0.157537 0.152954 0.158959 0.163299 0.161171 0.183307 0.195596 0.199975 0.181216 0.184465 0.185914 0.159556 0.161526 0.165589 0.205441 0.192212 0.196742 -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 O N N N N N C C C C C C C C C C C C C C C C -0.454236 0.679411 -0.407903 0.346777 -0.100316 -0.124679 -0.206774 0.565421 -0.082888 -0.471393 -0.217988 -0.167914 1.230309 -0.267604 -0.060107 -0.201142 0.168048 -0.650244 0.056016 1.037807 -0.218398 -0.452201 0.00000 -1.19690743e+00 -1.06012106e+00 1.95521202e+00 3.46122412e+02 -5.50018160e+00 3.51664155e+02 -2.34568048e+01 -1.78563419e+01 2.87742012e+02 -1.9925 -0.0008 -0.0002 0.0008 5.8352 9.9212 21.6262 32.8611 47.3454 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.7431 32.5776 47.2639 50.7896 59.2156 69.1435 75.7381 80.8986 114.2461 117.9942 141.6030 165.2597 202.9892 219.7074 221.6408 225.7449 234.3333 256.3462 261.1940 279.6931 301.0868 315.8334 334.1876 380.3555 385.6154 397.9524 401.0180 445.0914 453.8808 475.9980 482.8821 508.4663 557.6407 602.2480 654.1839 673.5126 689.1226 695.5886 733.0539 747.9912 767.0628 782.3546 792.8569 815.7053 861.6999 888.6374 891.3314 919.1185 942.5799 950.8526 960.9822 963.2184 971.6387 988.9490 1006.1037 1015.0032 1033.2103 1041.5932 1055.3167 1069.0598 1077.4941 1098.8585 1115.1582 1134.2062 1141.7812 1147.7670 1176.4565 1186.7874 1201.7481 1217.1796 1218.4433 1253.9562 1284.1284 1302.8647 1309.6661 1319.4077 1341.9354 1367.9367 1377.3466 1381.5464 1389.6882 1398.9051 1400.8094 1405.3266 1405.9994 1408.2703 1413.1491 1422.9994 1440.1327 1465.3213 1472.7739 1474.5727 1475.8567 1476.6721 1478.6264 1481.9670 1488.0618 1489.2959 1491.8629 1499.7719 1500.1190 1505.2852 1577.9176 1584.3495 1600.3156 1624.0759 3016.8702 3020.1432 3024.2060 3031.4259 3040.2507 3041.1184 3078.0472 3082.7443 3083.8018 3086.2062 3093.7559 3094.8894 3095.9042 3098.1571 3106.8603 3108.8827 3122.0622 3136.8616 3141.4641 3195.8549 3198.1725 3215.0726 3237.5216 4.9015 3.7317 3.0022 3.4945 4.2769 3.7009 3.3003 3.5911 1.2942 3.1089 3.9851 3.9799 3.4718 1.3619 1.1146 1.5866 1.7843 1.1711 2.8605 3.9168 2.7384 2.8730 3.0260 2.4135 2.7230 3.5683 3.5167 3.1823 3.1429 4.1447 4.6122 5.3741 3.7041 4.0696 4.3914 7.2767 7.6383 4.0819 5.0745 3.3664 3.7131 6.0678 1.3443 2.1836 2.1968 1.5468 1.5924 2.1698 1.1769 1.8830 1.8894 2.1632 1.4331 1.3408 1.3832 5.2605 1.9401 3.1928 1.5177 3.5382 2.1707 2.0653 2.4175 1.8128 2.2395 2.2815 2.4571 1.8700 2.1348 1.9218 3.0876 4.5993 1.8588 1.7037 2.2295 1.6568 1.3680 1.4439 1.7807 1.7765 1.5588 1.3602 1.5247 1.2612 1.3115 1.6916 1.2571 2.4104 1.9164 1.0422 1.2644 1.0592 1.0868 1.0478 1.0490 1.0791 1.0506 1.0614 2.1635 1.1714 1.0587 4.5842 5.7206 5.9960 7.2990 6.2425 1.0396 1.0514 1.0667 1.0350 1.0393 1.0362 1.1003 1.0957 1.0657 1.0912 1.1013 1.1007 1.1020 1.1008 1.0986 1.1019 1.1009 1.1058 1.0993 1.0916 1.0928 1.0968 1.0981 0.0012 0.0023 0.0040 0.0053 0.0088 0.0104 0.0112 0.0138 0.0100 0.0255 0.0471 0.0640 0.0843 0.0387 0.0323 0.0476 0.0577 0.0453 0.1150 0.1805 0.1463 0.1689 0.1991 0.2057 0.2386 0.3329 0.3332 0.3714 0.3815 0.5533 0.6336 0.8186 0.6786 0.8697 1.1073 1.9448 2.1372 1.1636 1.6066 1.1097 1.2872 2.1882 0.4979 0.8560 0.9611 0.7197 0.7454 1.0800 0.6161 1.0031 1.0280 1.1825 0.7971 0.7726 0.8250 3.1931 1.2203 2.0409 0.9958 2.3825 1.4849 1.4693 1.7713 1.3740 1.7201 1.7708 2.0037 1.5518 1.8165 1.6775 2.7008 4.2609 1.8060 1.7039 2.2531 1.6993 1.4514 1.5920 1.9903 1.9978 1.7737 1.5684 1.7627 1.4675 1.5275 1.9766 1.4791 2.8757 2.3418 1.3184 1.6159 1.3570 1.3947 1.3462 1.3513 1.3963 1.3706 1.3871 2.8371 1.5524 1.4037 6.1199 8.3919 8.8678 11.0135 9.7011 5.5749 5.6503 5.7479 5.6036 5.6597 5.6461 6.1421 6.1350 5.9711 6.1237 6.2104 6.2115 6.2232 6.2256 6.2481 6.2746 6.3223 6.4107 6.3921 6.5686 6.5855 6.6795 6.7816 2.5722 1.1354 0.3384 5.0773 6.0101 1.1365 1.4922 0.4990 4.7437 18.5406 8.4311 2.4001 3.8089 0.6217 0.4642 3.5561 2.9824 0.5898 2.4251 5.7501 1.0316 1.1103 0.1973 3.0252 4.1523 5.1755 23.5532 0.7612 3.0745 3.9175 16.2180 7.7178 11.7691 34.1319 1.3687 3.6376 15.3421 6.1316 16.9181 11.9740 9.5064 35.7080 25.3338 6.7387 98.5635 26.9873 14.7957 7.9090 4.7454 1.8011 25.7448 22.4308 2.8352 20.1331 1.1430 22.2158 28.6487 57.4125 8.9152 28.3409 8.3633 19.4654 40.9058 5.3632 46.4344 33.3415 17.5706 4.3308 1.6003 12.7377 25.5668 166.0261 176.8110 136.2221 137.5277 70.4806 0.4309 0.0616 29.0255 30.8624 19.1621 2.3905 18.8790 11.8958 10.3041 20.1170 3.0757 371.9594 228.7778 18.2557 20.0541 3.7531 11.7320 12.1433 23.1992 3.5358 7.4480 9.5863 56.2359 31.8650 21.0354 87.5040 364.9528 279.1072 712.3026 123.9259 39.5578 15.9300 54.9004 25.9535 15.3505 25.5026 7.1443 67.2879 15.8864 68.3173 40.0218 23.7078 30.7616 65.4868 50.8168 51.2882 44.0275 27.7041 7.1446 11.5567 1.2523 0.1904 0.6641 -0.05 0.05 0.08 -0.03 0.02 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Gaussian 16 22-Aug-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 129 C1[X(C16H23N5O)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 278.2040999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;2;3;4;5;6;1;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nO0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.51,-2.8814,.091;-2.1087,-.6982,-.6404;-1.5754,-.003,-1.6845;2.4244,-.8261,-.2767;2.8155,2.7708,-.9857;2.0168,3.3375,-.0727;-3.5145,-.4683,-.2599;-3.699,.9862,.2364;-4.4385,-.8542,-1.4151;-1.1753,-1.405,.0424;-5.1106,1.1895,.8016;-2.6468,1.3647,1.2873;.0392,-1.1521,-.5967;-.2782,-.2695,-1.6538;-1.4703,-2.2125,1.2598;1.3528,-1.6917,-.2171;3.7902,-1.3589,-.0599;2.2557,.5788,-.168;4.1722,-1.3906,1.4162;1.4512,1.1656,.7928;2.9327,1.4475,-1.036;1.3615,2.5559,.7863;-3.701,-1.1407,.5792;-3.5733,1.6426,-.6321;-5.4792,-.8356,-1.0895;-4.3267,-.1636,-2.254;-4.212,-1.865,-1.7624;-5.22,2.2086,1.1825;-5.2976,.4999,1.6323;-5.8865,1.0329,.0493;-2.81,2.39,1.6306;-1.6287,1.306,.8945;-2.7128,.7047,2.1586;.3867,.1573,-2.39;-1.9123,-1.592,2.0433;-2.1712,-3.0216,1.0362;-.5502,-2.6524,1.6408;3.8205,-2.3563,-.4952;4.4817,-.7319,-.6233;4.1466,-.3864,1.8479;3.4906,-2.03,1.9813;5.1868,-1.7831,1.525;.9025,.5764,1.5155;3.5854,1.0615,-1.8098;.7394,3.0721,1.5077; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction Dimpropyridaz CONF8 water 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 41 42 43 44 45 16 14 14 14 14 14 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 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 2 2 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 1 1 1 1 1 1 5.6000000 4.5500000 4.5500000 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 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 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 644 A 622 A 622 976 644 81 81 1885.6855444151 45 45 45 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 -0.0528158268 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 4.289124 0.000000 4.577895 1.363011 0.000000 2.279362 4.549513 4.319472 0.000000 5.900098 6.033320 5.240415 3.686961 0.000000 6.241605 5.798997 5.163341 4.188457 1.338911 0.000000 5.584992 1.474418 2.450741 5.949750 7.147571 6.716714 0.000000 6.489454 2.476863 3.029514 6.406560 6.864174 6.188215 1.547879 0.000000 6.462387 2.460144 2.999055 6.956739 8.120646 7.812961 1.528764 2.580983 0.000000 3.064821 1.355376 2.260034 3.659941 5.866953 5.717839 2.537847 3.481999 3.616068 0.000000 7.804442 3.828016 4.483298 7.874130 8.277551 7.495178 2.534239 1.534061 3.089012 4.774304 0.000000 6.061298 2.874210 3.442372 5.741330 6.081116 5.243078 2.550865 1.534554 3.928999 3.374352 2.517382 0.000000 2.372031 2.195839 2.260684 2.428533 4.821639 4.933702 3.634601 4.386435 4.561635 1.395570 5.827438 4.135043 0.000000 3.614430 2.135768 1.324618 3.083914 4.388710 4.558184 3.529331 4.105043 4.207916 2.229644 5.613313 4.114708 1.413231 0.000000 3.270450 2.512230 3.682581 4.410439 6.945799 6.688609 3.087128 4.030609 4.220176 1.490312 5.003497 3.765807 2.617204 3.699360 0.000000 1.238926 3.626103 3.685020 1.378823 4.758625 5.074876 5.018940 5.735660 5.972928 2.557563 7.149469 5.253747 1.469962 2.597523 3.228406 0.000000 2.745913 5.964128 5.767765 1.481955 4.343024 5.020061 7.361544 7.853368 8.354784 4.966803 9.298432 7.118132 3.794812 4.503248 5.490319 2.465013 0.000000 3.549085 4.571851 4.161162 1.419192 2.405639 2.770618 5.865166 5.982271 6.958485 3.968819 7.454863 5.173917 2.844720 3.057436 4.869601 2.443942 2.474097 0.000000 3.326588 6.645274 6.676443 2.497886 4.992745 5.405292 7.921276 8.306471 9.080133 5.521245 9.654323 7.355764 4.603311 5.521635 5.704288 3.272243 1.525120 3.171962 0.000000 4.107785 4.266210 4.081973 2.461275 2.757049 2.405410 5.332552 5.183249 6.606248 3.750937 6.561841 4.132479 3.048929 3.322063 4.490528 3.032123 3.545588 1.383684 3.785075 0.000000 4.693997 5.493286 4.779862 2.450372 1.329435 2.310573 6.770463 6.768375 7.731455 5.116206 8.254548 6.044405 3.914459 3.693185 6.168705 3.608518 3.092587 1.402322 3.950288 2.370413 0.000000 5.483608 4.966608 4.612824 3.701088 2.302249 1.333417 5.832354 5.326833 7.079201 4.762134 6.614811 4.211443 4.172609 4.077482 5.566111 4.364577 4.684086 2.370489 4.885902 1.393260 2.649149 0.000000 5.515666 2.053909 3.307074 6.192906 7.759734 7.291901 1.091346 2.154372 2.145552 2.595548 2.732464 2.808930 3.920730 4.178591 2.566630 5.145736 7.521562 6.244738 7.921535 5.648845 7.301594 6.271921 0.000000 6.843169 2.761182 2.794084 6.495628 6.497235 5.868065 2.144255 1.095898 2.756011 3.936098 2.150364 2.149374 4.567471 3.944271 4.781549 5.962908 7.972269 5.943372 8.566727 5.244335 6.521388 5.215185 3.038163 0.000000 7.377506 3.403026 4.035703 7.945298 9.045359 8.639317 2.164011 2.871589 1.090636 4.486484 2.795128 4.302694 5.549417 5.262036 4.846189 6.940484 9.341057 7.916931 9.986824 7.455046 8.716358 7.862328 2.457560 3.159609 0.000000 6.852188 2.794421 2.814213 7.065842 7.824937 7.566692 2.174556 2.813887 1.092277 4.092132 3.432400 4.206957 4.773369 4.094088 4.970218 6.224221 8.492734 6.944786 9.338508 6.665827 7.535078 6.999613 3.061563 2.541705 1.770849 0.000000 6.100018 2.654120 3.228786 6.879635 8.454585 8.289683 2.166738 3.519623 1.092505 3.562393 4.087906 4.709771 4.465483 4.246458 4.095271 5.778045 8.196986 7.095477 8.979153 6.912714 7.908689 7.556786 2.503777 3.740140 1.765814 1.774694 0.000000 8.508364 4.631654 5.137473 8.353197 8.341825 7.431056 3.486389 2.168584 4.091340 5.542309 1.093480 2.710103 6.489948 6.213419 5.797596 7.770030 9.770078 7.769530 10.060968 6.763461 8.483333 6.602560 3.726850 2.514912 3.807378 4.270164 5.126637 0.000000 7.755756 4.095036 5.010843 8.064230 8.822292 8.028599 2.774376 2.177263 3.443631 4.811367 1.095752 2.809575 6.014913 6.048505 4.705695 7.242325 9.429022 7.765224 9.659090 6.833269 8.703726 7.020422 2.519883 3.067016 3.037221 4.060295 4.277291 1.768638 0.000000 8.368470 4.212328 4.760726 8.522514 8.933959 8.233299 2.824062 2.195962 2.793285 5.304550 1.091933 3.484026 6.348675 6.004112 5.612488 7.739636 9.968486 8.157694 10.436452 7.376419 8.895346 7.442849 3.127592 2.487360 2.225769 3.028130 3.805757 1.763662 1.771101 0.000000 6.987128 3.896900 4.270823 6.432719 6.215746 5.205381 3.498608 2.169033 4.738475 4.426773 2.724250 1.093467 5.062136 4.926423 4.807836 6.115815 7.776522 5.672370 7.942927 4.512029 6.401302 4.259273 3.790175 2.502184 4.992788 4.889861 5.619881 2.458042 3.124222 3.715776 0.000000 5.294425 2.569652 2.892642 4.727051 5.042942 4.283849 2.835033 2.195840 4.230370 2.877685 3.485153 1.092846 3.323829 3.286291 3.540954 4.371634 6.113640 4.092138 6.418261 3.084704 4.955054 3.242693 3.221874 2.495082 4.832115 4.399090 4.877330 3.714221 3.828207 4.349486 1.764186 0.000000 5.913254 3.188634 4.069859 5.887675 6.687104 5.854802 2.805013 2.178727 4.263804 3.360472 2.797580 1.095087 4.314277 4.627158 3.295681 5.283537 7.174179 5.487636 7.234951 4.406391 6.529042 4.680815 2.622351 3.067316 4.536059 4.778041 4.921956 3.082368 2.645792 3.824847 1.768813 1.770561 0.000000 4.080509 3.165463 2.091260 3.095998 3.834220 4.259156 4.488699 4.927292 5.025538 3.285921 6.439874 4.917569 2.247454 1.079933 4.731298 3.012227 4.394480 2.933927 5.586862 3.504248 3.159068 4.097860 5.216344 4.580161 6.089842 4.726294 5.062826 6.957423 6.971911 6.787489 5.600764 4.021087 5.531391 0.000000 4.145622 2.835441 4.066285 4.977573 7.110652 6.649414 3.022353 3.619971 4.345879 2.140482 4.416754 3.138979 3.312357 4.252980 1.092840 3.972465 6.082487 5.193671 6.120106 4.525608 6.495751 5.431699 2.355114 4.514332 4.807182 5.131873 4.454973 5.111406 4.000613 5.163337 4.102760 3.130275 2.434903 5.291460 0.000000 3.803221 2.865851 4.107182 5.259621 7.906144 7.694540 3.162850 4.363011 3.980855 2.143065 5.140805 4.419116 3.323774 4.288774 1.093493 3.969654 6.285261 5.831809 6.560790 5.541939 7.093413 6.606886 2.467094 5.148141 4.498857 4.862055 3.651735 6.055659 4.746575 5.587106 5.481447 4.363732 3.929094 5.327951 1.767707 0.000000 2.588189 3.384070 4.373535 3.982502 6.901994 6.738202 4.143717 5.012643 5.262248 2.121719 6.021772 4.545074 2.757676 4.075123 1.088763 2.827748 4.837826 4.645966 4.893247 4.393328 6.008729 5.613483 3.652350 5.722937 5.920332 5.968717 5.060769 6.756214 5.698647 6.677589 5.525612 4.169985 4.026737 5.001931 1.772504 1.769062 0.000000 2.440896 6.158451 6.005683 2.082858 5.247666 5.987555 7.577803 8.261406 8.444747 5.113972 9.696360 7.671335 3.969703 4.743073 5.576208 2.570721 1.088657 3.342251 2.170238 4.435809 3.943308 5.640841 7.694489 8.407026 9.441950 8.618492 8.146751 10.265680 9.788978 10.296074 8.426732 6.710983 7.687415 4.658220 6.316158 6.220055 4.873763 0.000000 3.736471 6.590504 6.192365 2.088367 3.895747 4.789445 8.008798 8.403234 8.956057 5.735668 9.886040 7.672092 4.462337 4.892067 6.415958 3.297863 1.090230 2.623053 2.165449 3.845741 2.705498 4.746835 8.280633 8.397648 9.972300 8.976044 8.840938 10.297083 10.111317 10.538759 8.245862 6.617617 7.846190 4.547563 6.980940 7.228925 5.842419 1.758420 0.000000 4.032797 6.739289 6.735407 2.770041 4.446247 4.700163 7.946242 8.126153 9.196192 5.711435 9.448511 7.037798 4.840754 5.643983 5.935571 3.711256 2.170860 2.927595 1.093367 3.284367 3.626785 4.188181 7.985199 8.358448 10.074025 9.416566 9.224309 9.742183 9.488129 10.291358 7.493296 6.093165 6.952547 5.691362 6.180813 6.893331 5.218963 3.078493 2.517610 0.000000 2.867195 6.324529 6.573513 2.772138 5.683966 5.933043 7.518913 7.989532 8.705675 5.091263 9.259479 7.047929 4.396461 5.524271 5.016468 3.085063 2.169541 3.598678 1.092193 3.972876 4.637773 5.195402 7.380761 8.379526 9.555811 9.084677 8.565841 9.720020 9.151736 10.052051 7.704347 6.206203 6.781716 5.790208 5.420997 5.825156 4.102576 2.519647 3.074299 1.774778 0.000000 4.096504 7.687029 7.693913 3.434019 5.715315 6.230672 8.979284 9.396085 10.107072 6.543514 10.742244 8.445689 5.603302 6.500918 6.676243 4.212192 2.154620 4.127465 1.093239 4.815119 4.698561 5.831412 8.961002 9.650226 11.022531 10.363861 9.957508 11.151323 10.730573 11.520609 9.020740 7.509326 8.306209 6.490950 7.120563 7.477497 5.803611 2.505309 2.493439 1.771156 1.773775 0.000000 3.788730 3.916595 4.088428 2.737759 3.838141 3.374531 4.873751 4.793488 6.257871 3.226945 6.086279 3.642890 2.862567 3.486261 3.670645 2.889478 3.816589 2.159910 3.817100 1.081907 3.375025 2.158943 5.001695 5.077531 7.035996 6.488498 6.547014 6.345054 6.201615 6.960453 4.133358 2.706386 3.674226 3.961612 3.592151 4.756305 3.542710 4.599863 4.369989 3.400269 3.702544 4.891060 0.000000 4.844187 6.073417 5.270870 2.694646 2.047875 3.264708 7.426359 7.566673 8.258775 5.672589 9.080497 6.965884 4.352745 4.089375 6.760263 3.885985 2.993673 2.167178 4.094394 3.367362 1.083427 3.730795 7.977950 7.278099 9.288903 8.018637 8.328615 9.370382 9.543061 9.652606 7.382498 5.878691 7.452653 3.374212 7.218841 7.609798 6.542323 3.669370 2.329669 3.973633 4.892733 4.666551 4.300097 0.000000 6.168088 5.190484 5.000426 4.606494 3.258535 2.049296 5.809892 5.066202 7.125238 5.085065 6.185901 3.798658 4.771043 4.711358 5.733401 5.103490 5.603493 3.365063 5.631066 2.157011 3.730985 1.083457 6.190890 5.022072 7.790133 7.091176 7.719148 6.030389 6.563285 7.084290 3.616377 3.017077 4.236255 4.879791 5.391908 6.769558 5.869477 6.555382 5.746020 4.866857 5.815997 6.584289 2.501091 4.811254 0.000000 C16H23N5O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 278.2040999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;2;3;4;5;6;1;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nO0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6146,-2.8543,.0722;-2.0187,-.6698,-.5792;-1.5005,.0428,-1.6191;2.5191,-.7911,-.2753;2.892,2.8174,-.9336;2.1036,3.3677,-.0018;-3.4201,-.4496,-.1773;-3.6018,.9966,.3437;-4.3577,-.8201,-1.3265;-1.0749,-1.3845,.0807;-5.0066,1.1873,.9298;-2.5372,1.3617,1.3868;.1308,-1.1186,-.5699;-.2023,-.2206,-1.6091;-1.3523,-2.2115,1.289;1.4505,-1.6604,-.2154;3.8888,-1.3235,-.0842;2.3482,.6115,-.1427;4.2898,-1.3769,1.3863;1.5546,1.1812,.8372;3.0119,1.4953,-1.0058;1.4614,2.5713,.8533;-3.5941,-1.1354,.6536;-3.4888,1.6666,-.5161;-5.3942,-.8094,-.9874;-4.2584,-.1164,-2.1559;-4.1332,-1.8248,-1.6922;-5.1137,2.2001,1.3278;-5.1812,.4845,1.7522;-5.7916,1.0402,.1852;-2.6986,2.3811,1.7479;-1.524,1.3118,.9802;-2.5904,.6881,2.2486;.4521,.2193,-2.347;-1.7857,-1.6044,2.0876;-2.0539,-3.0189,1.062;-.4262,-2.6547,1.6515;3.9161,-2.3139,-.5352;4.5715,-.686,-.6466;4.2672,-.3795,1.8337;3.617,-2.0268,1.9501;5.3066,-1.7683,1.4761;1.0166,.5795,1.5576;3.6556,1.123,-1.7937;.8472,3.0746,1.5904; 0.4521282 0.1958133 0.1604436 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= 622 RedAO= T EigKep= 1.10D-06 NBF= 622 NBsUse= 621 1.00D-06 EigRej= 8.27D-07 NBFU= 621 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= 642 641 641 642 642 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -972.840355916768 -972.840355917 1 9.685684095847e+02 -6.032633191297e+03 2.205582464855e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414735670 LenY= 1414320290 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. PT498.700S 2024-08-22T15:15:48.000 -19.10961 -14.38903 -14.36463 -14.35888 -14.35567 -14.33523 -10.29586 -10.24827 -10.22457 -10.22280 -10.22133 -10.21342 -10.20706 -10.20412 -10.19860 -10.17777 -10.17241 -10.17052 -10.15741 -10.15599 -10.15096 -10.14939 -1.05992 -1.05307 -1.02921 -0.96314 -0.86146 -0.83902 -0.82377 -0.82084 -0.79050 -0.76183 -0.73341 -0.71375 -0.68658 -0.67826 -0.67045 -0.65563 -0.64078 -0.61773 -0.58959 -0.57838 -0.54348 -0.53445 -0.52961 -0.51290 -0.49927 -0.48591 -0.47719 -0.46449 -0.45043 -0.44814 -0.44190 -0.44065 -0.43798 -0.43091 -0.42553 -0.42269 -0.41504 -0.41206 -0.39855 -0.39020 -0.38604 -0.38091 -0.37872 -0.37479 -0.37258 -0.35981 -0.35115 -0.33767 -0.33465 -0.32758 -0.32604 -0.32367 -0.30799 -0.30459 -0.28570 -0.26775 -0.25852 -0.25593 -0.24553 -0.06773 -0.04556 -0.01945 -0.00034 0.00511 0.01433 0.01657 0.01944 0.02934 0.03118 0.03339 0.04138 0.04407 0.04809 0.04979 0.05229 0.05898 0.06268 0.06584 0.07007 0.07250 0.07371 0.07576 0.07952 0.08066 0.08810 0.09152 0.09448 0.09852 0.09937 0.10385 0.10704 0.10871 0.10968 0.11569 0.11803 0.12148 0.12315 0.12599 0.13001 0.13609 0.13991 0.14273 0.14533 0.14795 0.14892 0.15201 0.15905 0.16095 0.16183 0.16531 0.16833 0.17463 0.17880 0.18080 0.18172 0.18412 0.18485 0.18712 0.19129 0.19435 0.19524 0.19923 0.20252 0.20357 0.20655 0.20712 0.21207 0.21667 0.21930 0.22170 0.22277 0.22467 0.22855 0.22934 0.23509 0.23643 0.23951 0.24327 0.24577 0.24724 0.25069 0.25361 0.25632 0.25908 0.26157 0.26372 0.26658 0.27051 0.27174 0.27456 0.27654 0.27961 0.28239 0.28518 0.28810 0.29208 0.29356 0.29572 0.29843 0.30202 0.30317 0.30633 0.30997 0.31679 0.31947 0.32494 0.32766 0.32955 0.33455 0.33654 0.33919 0.34330 0.34779 0.34916 0.35205 0.35793 0.36371 0.36696 0.37388 0.37412 0.37782 0.38542 0.39270 0.39734 0.40567 0.40737 0.41248 0.42097 0.42720 0.43515 0.44633 0.45354 0.45583 0.46308 0.46433 0.47186 0.47450 0.48473 0.49472 0.50109 0.50854 0.51398 0.51987 0.53213 0.53403 0.53676 0.54050 0.55234 0.55759 0.56202 0.56906 0.57348 0.57664 0.57848 0.59063 0.59289 0.60319 0.60805 0.61194 0.61622 0.63234 0.63388 0.64024 0.64391 0.65100 0.65807 0.66565 0.66912 0.67204 0.67377 0.67823 0.68339 0.68967 0.69432 0.69736 0.70321 0.71007 0.71516 0.72113 0.72235 0.72627 0.73235 0.73702 0.74204 0.74757 0.74830 0.75275 0.75679 0.76070 0.76403 0.76727 0.77107 0.77998 0.78621 0.79533 0.79807 0.80332 0.81008 0.81262 0.82436 0.82722 0.83680 0.84378 0.84476 0.85707 0.86362 0.87006 0.88808 0.89573 0.90474 0.91044 0.91342 0.92195 0.92872 0.93151 0.94663 0.94840 0.95459 0.96361 0.97255 0.97701 0.98248 0.99288 1.00863 1.01891 1.02229 1.03215 1.03676 1.06118 1.06448 1.07543 1.07751 1.09999 1.10444 1.10760 1.12057 1.12268 1.13163 1.14036 1.14713 1.15495 1.16885 1.17951 1.19287 1.19827 1.20989 1.21836 1.23361 1.23650 1.25195 1.25871 1.26523 1.27569 1.28133 1.29775 1.30738 1.33336 1.34937 1.35486 1.36394 1.36614 1.39822 1.39902 1.40352 1.41406 1.42159 1.44547 1.46336 1.47038 1.47291 1.47888 1.48725 1.49081 1.50262 1.50625 1.51067 1.52395 1.53149 1.54428 1.54742 1.56161 1.56783 1.57151 1.57466 1.58084 1.58495 1.59362 1.59684 1.60102 1.60442 1.60829 1.61900 1.62488 1.62924 1.63264 1.63613 1.64625 1.65016 1.66066 1.67046 1.67534 1.67745 1.67899 1.68988 1.69813 1.70514 1.71272 1.72227 1.73172 1.73778 1.73968 1.74600 1.75384 1.76470 1.77316 1.78288 1.79054 1.80088 1.80227 1.80808 1.81386 1.82682 1.82749 1.83055 1.84360 1.84902 1.86889 1.87876 1.88012 1.89529 1.91110 1.91559 1.92144 1.95411 1.96564 1.96872 1.98409 1.99966 2.00424 2.01211 2.01955 2.02461 2.04841 2.05079 2.05369 2.06340 2.07747 2.08693 2.09416 2.09627 2.10928 2.12064 2.12614 2.13033 2.15210 2.16182 2.17089 2.18873 2.19312 2.20256 2.21260 2.21967 2.24340 2.25778 2.27359 2.28340 2.28756 2.30417 2.32593 2.33109 2.34343 2.35286 2.37373 2.38124 2.39674 2.41334 2.41898 2.42546 2.43481 2.45269 2.47035 2.47596 2.48432 2.49396 2.49604 2.50251 2.51000 2.51523 2.52254 2.52591 2.54012 2.54931 2.55352 2.55894 2.56411 2.57639 2.58707 2.59527 2.59866 2.60952 2.61173 2.61934 2.62602 2.63476 2.66092 2.67551 2.67977 2.68886 2.69359 2.69908 2.70737 2.71426 2.72007 2.72276 2.72995 2.73673 2.73815 2.74387 2.75551 2.76275 2.76633 2.78100 2.80336 2.80382 2.82341 2.83092 2.83572 2.83992 2.85619 2.86315 2.88027 2.89559 2.89877 2.90716 2.91673 2.92832 2.93338 2.94685 2.94785 2.95475 2.95686 2.97234 2.98433 2.99631 3.00317 3.00719 3.02199 3.06238 3.07171 3.08305 3.10964 3.12188 3.13377 3.15965 3.16747 3.20247 3.24984 3.27626 3.28773 3.30115 3.33552 3.34471 3.36853 3.41661 3.43711 3.47566 3.47705 3.52863 3.54193 3.56822 3.61089 3.62577 3.67857 3.72331 3.74737 3.77092 3.79734 3.79807 3.81449 3.81663 3.82675 3.83111 3.83425 3.84521 3.85048 3.85667 3.86276 3.87211 3.88706 3.95024 3.95747 3.97668 3.99640 4.00733 4.02931 4.05428 4.06542 4.12268 4.13836 4.23905 4.27186 4.27255 4.29824 4.31058 4.36252 4.39056 4.57545 4.60008 4.66039 4.88976 5.02051 5.07278 5.11891 5.25223 5.45545 5.54802 5.77658 23.71766 23.77341 23.84028 23.86116 23.88482 23.90803 23.96704 23.98028 23.98155 24.00166 24.00751 24.01333 24.02097 24.03593 24.11956 24.13017 35.53935 35.55383 35.57660 35.60350 35.60939 50.03164 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 41 42 43 44 45 O N N N N N 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 H H H H H H -0.454236 0.679411 -0.407903 0.346777 -0.100316 -0.124679 -0.392884 0.400977 -0.588930 -0.471393 -0.682610 -0.651343 1.230309 -0.450911 -0.636894 -0.201142 -0.202330 -0.650245 -0.430656 0.832366 -0.410610 -0.648943 0.186110 0.164444 0.164516 0.180080 0.161447 0.154130 0.157537 0.152954 0.158959 0.163299 0.161171 0.183307 0.195596 0.199975 0.181216 0.184465 0.185914 0.159556 0.161526 0.165589 0.205441 0.192212 0.196742 0.00000 -3.0422 -2.6946 4.9697 6.4198 -113.7464 -172.2463 -132.3248 -7.4812 -5.8350 5.9887 25.6928 -32.8071 7.1144 -7.4812 -5.8350 5.9887 -1.3435 -64.7096 14.5384 -104.9658 -69.2713 8.7501 13.4359 -7.3825 31.8007 17.2241 -6087.9685 -2985.9929 -966.7233 -184.7512 -11.2320 -210.8075 87.0701 -38.4934 4.8273 -1686.7021 -1262.1397 -561.6118 36.2397 42.4852 -12.7212 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES25 ALCAMI 2024-08-22T00:00:00.000 0 Wavefunction Dimpropyridaz CONF8 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-972.8403559 RMSD=5.117e-09 Dipole=-1.2245677,-1.0268,1.9558664 Quadrupole=19.1795988,-24.2183002,5.0387014,-5.7990937,-4.0601214,4.8456438 PG=C01 [X(C16H23N5O1)] 0 1.5100105617 -2.8813853733 0.091012182 0 -2.1087269731 -0.6981820096 -0.64038717 0 -1.5753943384 -0.002994771 -1.6844514849 0 2.4244208911 -0.8261138485 -0.2766896792 0 2.8154597622 2.7708346468 -0.9857261929 0 2.0167593557 3.3374607604 -0.0726577687 0 -3.5145376247 -0.4683158542 -0.2599063957 0 -3.6990033901 0.9861781242 0.236427796 0 -4.4384774351 -0.8542026223 -1.4151322182 0 -1.1753324335 -1.4050055902 0.0424156959 0 -5.1106178528 1.1894529244 0.8015533339 0 -2.646775065 1.3647063106 1.2873262425 0 0.0392384373 -1.1521054168 -0.596703519 0 -0.2782234655 -0.2694927793 -1.6537918624 0 -1.4703420664 -2.2125204626 1.2597563565 0 1.3528227416 -1.6917235184 -0.2171036666 0 3.7902016183 -1.3588942074 -0.0599406821 0 2.255665934 0.578807459 -0.1679570261 0 4.1722488044 -1.3905742087 1.4162120677 0 1.4511737438 1.1655779673 0.7928100302 0 2.9326614792 1.4475304704 -1.0360026572 0 1.3614937079 2.5559338745 0.7863204591 0 -3.7009796097 -1.1407486048 0.5792057043 0 -3.5732830611 1.6425729069 -0.6320959253 0 -5.4791899394 -0.8356244103 -1.0894663694 0 -4.3266981631 -0.1635850422 -2.2539544756 0 -4.212049674 -1.8649910468 -1.7624133717 0 -5.2200102669 2.2085812296 1.1824860483 0 -5.2975743056 0.4998677284 1.6323318755 0 -5.8864818064 1.0328770641 0.0493318058 0 -2.8099721161 2.3899984162 1.6305648841 0 -1.6286541813 1.3059871742 0.8945225699 0 -2.7127581059 0.7046554938 2.1586444971 0 0.3867290763 0.1572884352 -2.3899655801 0 -1.9123118305 -1.5920232829 2.0433028971 0 -2.1712088693 -3.0215652086 1.0362428389 0 -0.5501717398 -2.652380888 1.6408273089 0 3.8205377376 -2.3562740562 -0.4952415106 0 4.4816682011 -0.7319127948 -0.6232960524 0 4.1466170315 -0.3863527224 1.8478757887 0 3.4906052621 -2.0300311308 1.9813151432 0 5.1867919416 -1.783054792 1.5249917302 0 0.9024685141 0.5763848626 1.5155103388 0 3.5853516346 1.0614597775 -1.8097983857 0 0.7393608389 3.0721396915 1.5076814229 Gaussian 16 22-Aug-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 129 C1[X(C16H23N5O)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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 0 0 0 0 0 278.2040999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;2;3;4;5;6;1;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nO0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.51,-2.8814,.091;-2.1087,-.6982,-.6404;-1.5754,-.003,-1.6845;2.4244,-.8261,-.2767;2.8155,2.7708,-.9857;2.0168,3.3375,-.0727;-3.5145,-.4683,-.2599;-3.699,.9862,.2364;-4.4385,-.8542,-1.4151;-1.1753,-1.405,.0424;-5.1106,1.1895,.8016;-2.6468,1.3647,1.2873;.0392,-1.1521,-.5967;-.2782,-.2695,-1.6538;-1.4703,-2.2125,1.2598;1.3528,-1.6917,-.2171;3.7902,-1.3589,-.0599;2.2557,.5788,-.168;4.1722,-1.3906,1.4162;1.4512,1.1656,.7928;2.9327,1.4475,-1.036;1.3615,2.5559,.7863;-3.701,-1.1407,.5792;-3.5733,1.6426,-.6321;-5.4792,-.8356,-1.0895;-4.3267,-.1636,-2.254;-4.212,-1.865,-1.7624;-5.22,2.2086,1.1825;-5.2976,.4999,1.6323;-5.8865,1.0329,.0493;-2.81,2.39,1.6306;-1.6287,1.306,.8945;-2.7128,.7047,2.1586;.3867,.1573,-2.39;-1.9123,-1.592,2.0433;-2.1712,-3.0216,1.0362;-.5502,-2.6524,1.6408;3.8205,-2.3563,-.4952;4.4817,-.7319,-.6233;4.1466,-.3864,1.8479;3.4906,-2.03,1.9813;5.1868,-1.7831,1.525;.9025,.5764,1.5155;3.5854,1.0615,-1.8098;.7394,3.0721,1.5077; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 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 Dimpropyridaz CONF8 water 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 41 42 43 44 45 16 14 14 14 14 14 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 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 2 2 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 1 1 1 1 1 1 5.6000000 4.5500000 4.5500000 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 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 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 644 A 622 A 622 976 644 81 81 1885.6855444151 45 45 45 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 -0.0528158268 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 4.289124 0.000000 4.577895 1.363011 0.000000 2.279362 4.549513 4.319472 0.000000 5.900098 6.033320 5.240415 3.686961 0.000000 6.241605 5.798997 5.163341 4.188457 1.338911 0.000000 5.584992 1.474418 2.450741 5.949750 7.147571 6.716714 0.000000 6.489454 2.476863 3.029514 6.406560 6.864174 6.188215 1.547879 0.000000 6.462387 2.460144 2.999055 6.956739 8.120646 7.812961 1.528764 2.580983 0.000000 3.064821 1.355376 2.260034 3.659941 5.866953 5.717839 2.537847 3.481999 3.616068 0.000000 7.804442 3.828016 4.483298 7.874130 8.277551 7.495178 2.534239 1.534061 3.089012 4.774304 0.000000 6.061298 2.874210 3.442372 5.741330 6.081116 5.243078 2.550865 1.534554 3.928999 3.374352 2.517382 0.000000 2.372031 2.195839 2.260684 2.428533 4.821639 4.933702 3.634601 4.386435 4.561635 1.395570 5.827438 4.135043 0.000000 3.614430 2.135768 1.324618 3.083914 4.388710 4.558184 3.529331 4.105043 4.207916 2.229644 5.613313 4.114708 1.413231 0.000000 3.270450 2.512230 3.682581 4.410439 6.945799 6.688609 3.087128 4.030609 4.220176 1.490312 5.003497 3.765807 2.617204 3.699360 0.000000 1.238926 3.626103 3.685020 1.378823 4.758625 5.074876 5.018940 5.735660 5.972928 2.557563 7.149469 5.253747 1.469962 2.597523 3.228406 0.000000 2.745913 5.964128 5.767765 1.481955 4.343024 5.020061 7.361544 7.853368 8.354784 4.966803 9.298432 7.118132 3.794812 4.503248 5.490319 2.465013 0.000000 3.549085 4.571851 4.161162 1.419192 2.405639 2.770618 5.865166 5.982271 6.958485 3.968819 7.454863 5.173917 2.844720 3.057436 4.869601 2.443942 2.474097 0.000000 3.326588 6.645274 6.676443 2.497886 4.992745 5.405292 7.921276 8.306471 9.080133 5.521245 9.654323 7.355764 4.603311 5.521635 5.704288 3.272243 1.525120 3.171962 0.000000 4.107785 4.266210 4.081973 2.461275 2.757049 2.405410 5.332552 5.183249 6.606248 3.750937 6.561841 4.132479 3.048929 3.322063 4.490528 3.032123 3.545588 1.383684 3.785075 0.000000 4.693997 5.493286 4.779862 2.450372 1.329435 2.310573 6.770463 6.768375 7.731455 5.116206 8.254548 6.044405 3.914459 3.693185 6.168705 3.608518 3.092587 1.402322 3.950288 2.370413 0.000000 5.483608 4.966608 4.612824 3.701088 2.302249 1.333417 5.832354 5.326833 7.079201 4.762134 6.614811 4.211443 4.172609 4.077482 5.566111 4.364577 4.684086 2.370489 4.885902 1.393260 2.649149 0.000000 5.515666 2.053909 3.307074 6.192906 7.759734 7.291901 1.091346 2.154372 2.145552 2.595548 2.732464 2.808930 3.920730 4.178591 2.566630 5.145736 7.521562 6.244738 7.921535 5.648845 7.301594 6.271921 0.000000 6.843169 2.761182 2.794084 6.495628 6.497235 5.868065 2.144255 1.095898 2.756011 3.936098 2.150364 2.149374 4.567471 3.944271 4.781549 5.962908 7.972269 5.943372 8.566727 5.244335 6.521388 5.215185 3.038163 0.000000 7.377506 3.403026 4.035703 7.945298 9.045359 8.639317 2.164011 2.871589 1.090636 4.486484 2.795128 4.302694 5.549417 5.262036 4.846189 6.940484 9.341057 7.916931 9.986824 7.455046 8.716358 7.862328 2.457560 3.159609 0.000000 6.852188 2.794421 2.814213 7.065842 7.824937 7.566692 2.174556 2.813887 1.092277 4.092132 3.432400 4.206957 4.773369 4.094088 4.970218 6.224221 8.492734 6.944786 9.338508 6.665827 7.535078 6.999613 3.061563 2.541705 1.770849 0.000000 6.100018 2.654120 3.228786 6.879635 8.454585 8.289683 2.166738 3.519623 1.092505 3.562393 4.087906 4.709771 4.465483 4.246458 4.095271 5.778045 8.196986 7.095477 8.979153 6.912714 7.908689 7.556786 2.503777 3.740140 1.765814 1.774694 0.000000 8.508364 4.631654 5.137473 8.353197 8.341825 7.431056 3.486389 2.168584 4.091340 5.542309 1.093480 2.710103 6.489948 6.213419 5.797596 7.770030 9.770078 7.769530 10.060968 6.763461 8.483333 6.602560 3.726850 2.514912 3.807378 4.270164 5.126637 0.000000 7.755756 4.095036 5.010843 8.064230 8.822292 8.028599 2.774376 2.177263 3.443631 4.811367 1.095752 2.809575 6.014913 6.048505 4.705695 7.242325 9.429022 7.765224 9.659090 6.833269 8.703726 7.020422 2.519883 3.067016 3.037221 4.060295 4.277291 1.768638 0.000000 8.368470 4.212328 4.760726 8.522514 8.933959 8.233299 2.824062 2.195962 2.793285 5.304550 1.091933 3.484026 6.348675 6.004112 5.612488 7.739636 9.968486 8.157694 10.436452 7.376419 8.895346 7.442849 3.127592 2.487360 2.225769 3.028130 3.805757 1.763662 1.771101 0.000000 6.987128 3.896900 4.270823 6.432719 6.215746 5.205381 3.498608 2.169033 4.738475 4.426773 2.724250 1.093467 5.062136 4.926423 4.807836 6.115815 7.776522 5.672370 7.942927 4.512029 6.401302 4.259273 3.790175 2.502184 4.992788 4.889861 5.619881 2.458042 3.124222 3.715776 0.000000 5.294425 2.569652 2.892642 4.727051 5.042942 4.283849 2.835033 2.195840 4.230370 2.877685 3.485153 1.092846 3.323829 3.286291 3.540954 4.371634 6.113640 4.092138 6.418261 3.084704 4.955054 3.242693 3.221874 2.495082 4.832115 4.399090 4.877330 3.714221 3.828207 4.349486 1.764186 0.000000 5.913254 3.188634 4.069859 5.887675 6.687104 5.854802 2.805013 2.178727 4.263804 3.360472 2.797580 1.095087 4.314277 4.627158 3.295681 5.283537 7.174179 5.487636 7.234951 4.406391 6.529042 4.680815 2.622351 3.067316 4.536059 4.778041 4.921956 3.082368 2.645792 3.824847 1.768813 1.770561 0.000000 4.080509 3.165463 2.091260 3.095998 3.834220 4.259156 4.488699 4.927292 5.025538 3.285921 6.439874 4.917569 2.247454 1.079933 4.731298 3.012227 4.394480 2.933927 5.586862 3.504248 3.159068 4.097860 5.216344 4.580161 6.089842 4.726294 5.062826 6.957423 6.971911 6.787489 5.600764 4.021087 5.531391 0.000000 4.145622 2.835441 4.066285 4.977573 7.110652 6.649414 3.022353 3.619971 4.345879 2.140482 4.416754 3.138979 3.312357 4.252980 1.092840 3.972465 6.082487 5.193671 6.120106 4.525608 6.495751 5.431699 2.355114 4.514332 4.807182 5.131873 4.454973 5.111406 4.000613 5.163337 4.102760 3.130275 2.434903 5.291460 0.000000 3.803221 2.865851 4.107182 5.259621 7.906144 7.694540 3.162850 4.363011 3.980855 2.143065 5.140805 4.419116 3.323774 4.288774 1.093493 3.969654 6.285261 5.831809 6.560790 5.541939 7.093413 6.606886 2.467094 5.148141 4.498857 4.862055 3.651735 6.055659 4.746575 5.587106 5.481447 4.363732 3.929094 5.327951 1.767707 0.000000 2.588189 3.384070 4.373535 3.982502 6.901994 6.738202 4.143717 5.012643 5.262248 2.121719 6.021772 4.545074 2.757676 4.075123 1.088763 2.827748 4.837826 4.645966 4.893247 4.393328 6.008729 5.613483 3.652350 5.722937 5.920332 5.968717 5.060769 6.756214 5.698647 6.677589 5.525612 4.169985 4.026737 5.001931 1.772504 1.769062 0.000000 2.440896 6.158451 6.005683 2.082858 5.247666 5.987555 7.577803 8.261406 8.444747 5.113972 9.696360 7.671335 3.969703 4.743073 5.576208 2.570721 1.088657 3.342251 2.170238 4.435809 3.943308 5.640841 7.694489 8.407026 9.441950 8.618492 8.146751 10.265680 9.788978 10.296074 8.426732 6.710983 7.687415 4.658220 6.316158 6.220055 4.873763 0.000000 3.736471 6.590504 6.192365 2.088367 3.895747 4.789445 8.008798 8.403234 8.956057 5.735668 9.886040 7.672092 4.462337 4.892067 6.415958 3.297863 1.090230 2.623053 2.165449 3.845741 2.705498 4.746835 8.280633 8.397648 9.972300 8.976044 8.840938 10.297083 10.111317 10.538759 8.245862 6.617617 7.846190 4.547563 6.980940 7.228925 5.842419 1.758420 0.000000 4.032797 6.739289 6.735407 2.770041 4.446247 4.700163 7.946242 8.126153 9.196192 5.711435 9.448511 7.037798 4.840754 5.643983 5.935571 3.711256 2.170860 2.927595 1.093367 3.284367 3.626785 4.188181 7.985199 8.358448 10.074025 9.416566 9.224309 9.742183 9.488129 10.291358 7.493296 6.093165 6.952547 5.691362 6.180813 6.893331 5.218963 3.078493 2.517610 0.000000 2.867195 6.324529 6.573513 2.772138 5.683966 5.933043 7.518913 7.989532 8.705675 5.091263 9.259479 7.047929 4.396461 5.524271 5.016468 3.085063 2.169541 3.598678 1.092193 3.972876 4.637773 5.195402 7.380761 8.379526 9.555811 9.084677 8.565841 9.720020 9.151736 10.052051 7.704347 6.206203 6.781716 5.790208 5.420997 5.825156 4.102576 2.519647 3.074299 1.774778 0.000000 4.096504 7.687029 7.693913 3.434019 5.715315 6.230672 8.979284 9.396085 10.107072 6.543514 10.742244 8.445689 5.603302 6.500918 6.676243 4.212192 2.154620 4.127465 1.093239 4.815119 4.698561 5.831412 8.961002 9.650226 11.022531 10.363861 9.957508 11.151323 10.730573 11.520609 9.020740 7.509326 8.306209 6.490950 7.120563 7.477497 5.803611 2.505309 2.493439 1.771156 1.773775 0.000000 3.788730 3.916595 4.088428 2.737759 3.838141 3.374531 4.873751 4.793488 6.257871 3.226945 6.086279 3.642890 2.862567 3.486261 3.670645 2.889478 3.816589 2.159910 3.817100 1.081907 3.375025 2.158943 5.001695 5.077531 7.035996 6.488498 6.547014 6.345054 6.201615 6.960453 4.133358 2.706386 3.674226 3.961612 3.592151 4.756305 3.542710 4.599863 4.369989 3.400269 3.702544 4.891060 0.000000 4.844187 6.073417 5.270870 2.694646 2.047875 3.264708 7.426359 7.566673 8.258775 5.672589 9.080497 6.965884 4.352745 4.089375 6.760263 3.885985 2.993673 2.167178 4.094394 3.367362 1.083427 3.730795 7.977950 7.278099 9.288903 8.018637 8.328615 9.370382 9.543061 9.652606 7.382498 5.878691 7.452653 3.374212 7.218841 7.609798 6.542323 3.669370 2.329669 3.973633 4.892733 4.666551 4.300097 0.000000 6.168088 5.190484 5.000426 4.606494 3.258535 2.049296 5.809892 5.066202 7.125238 5.085065 6.185901 3.798658 4.771043 4.711358 5.733401 5.103490 5.603493 3.365063 5.631066 2.157011 3.730985 1.083457 6.190890 5.022072 7.790133 7.091176 7.719148 6.030389 6.563285 7.084290 3.616377 3.017077 4.236255 4.879791 5.391908 6.769558 5.869477 6.555382 5.746020 4.866857 5.815997 6.584289 2.501091 4.811254 0.000000 C16H23N5O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 278.2040999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;2;3;4;5;6;1;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nO0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6146,-2.8543,.0722;-2.0187,-.6698,-.5792;-1.5005,.0428,-1.6191;2.5191,-.7911,-.2753;2.892,2.8174,-.9336;2.1036,3.3677,-.0018;-3.4201,-.4496,-.1773;-3.6018,.9966,.3437;-4.3577,-.8201,-1.3265;-1.0749,-1.3845,.0807;-5.0066,1.1873,.9298;-2.5372,1.3617,1.3868;.1308,-1.1186,-.5699;-.2023,-.2206,-1.6091;-1.3523,-2.2115,1.289;1.4505,-1.6604,-.2154;3.8888,-1.3235,-.0842;2.3482,.6115,-.1427;4.2898,-1.3769,1.3863;1.5546,1.1812,.8372;3.0119,1.4953,-1.0058;1.4614,2.5713,.8533;-3.5941,-1.1354,.6536;-3.4888,1.6666,-.5161;-5.3942,-.8094,-.9874;-4.2584,-.1164,-2.1559;-4.1332,-1.8248,-1.6922;-5.1137,2.2001,1.3278;-5.1812,.4845,1.7522;-5.7916,1.0402,.1852;-2.6986,2.3811,1.7479;-1.524,1.3118,.9802;-2.5904,.6881,2.2486;.4521,.2193,-2.347;-1.7857,-1.6044,2.0876;-2.0539,-3.0189,1.062;-.4262,-2.6547,1.6515;3.9161,-2.3139,-.5352;4.5715,-.686,-.6466;4.2672,-.3795,1.8337;3.617,-2.0268,1.9501;5.3066,-1.7683,1.4761;1.0166,.5795,1.5576;3.6556,1.123,-1.7937;.8472,3.0746,1.5904; 0.4521282 0.1958133 0.1604436 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= 622 RedAO= T EigKep= 1.10D-06 NBF= 622 NBsUse= 621 1.00D-06 EigRej= 8.27D-07 NBFU= 621 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= 642 641 641 642 642 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -972.840355916768 -972.840355916644 0.000000000124 -972.840355917 2 9.685684096814e+02 -6.032633191652e+03 2.205582465113e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414735670 LenY= 1414320290 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 3.8737 320.07 0.0096 0.000 78 82 -0.17130 79 82 -0.35324 80 82 0.41751 81 82 0.40286 -972.698000554 2 Singlet-A 4.1573 298.23 0.0542 0.000 78 82 0.12723 79 82 0.23689 80 82 -0.29685 81 82 0.57320 3 Singlet-A 4.4646 277.70 0.0189 0.000 78 83 -0.15110 79 83 -0.34182 80 82 0.11555 80 83 0.42918 81 83 0.38044 4 Singlet-A 4.4929 275.96 0.0250 0.000 78 82 0.21148 79 82 0.46301 80 82 0.46484 5 Singlet-A 4.6129 268.78 0.0407 0.000 77 82 0.12820 78 82 0.59483 79 82 -0.31218 81 83 -0.10342 6 Singlet-A 4.7813 259.31 0.1128 0.000 78 82 0.12748 78 83 0.18590 79 83 0.25993 80 83 -0.22416 81 83 0.55234 7 Singlet-A 5.0047 247.73 0.0098 0.000 77 82 0.44295 77 83 0.11000 77 84 0.16068 78 82 -0.10956 78 83 0.26459 79 83 0.17124 80 83 0.25008 80 84 0.15166 81 84 -0.18713 8 Singlet-A 5.1231 242.01 0.0060 0.000 77 82 -0.29122 79 83 0.40850 80 83 0.43057 9 Singlet-A 5.2451 236.38 0.0092 0.000 77 82 -0.16345 78 83 0.57797 79 83 -0.31504 10 Singlet-A 5.3797 230.47 0.1694 0.000 77 82 0.25300 81 84 0.62804 PT21317.800S 2024-08-22T16:00:36.000 -19.10961 -14.38903 -14.36463 -14.35888 -14.35567 -14.33523 -10.29586 -10.24827 -10.22457 -10.22280 -10.22133 -10.21342 -10.20706 -10.20412 -10.19860 -10.17777 -10.17241 -10.17052 -10.15741 -10.15599 -10.15096 -10.14939 -1.05992 -1.05307 -1.02921 -0.96314 -0.86146 -0.83902 -0.82377 -0.82084 -0.79050 -0.76183 -0.73341 -0.71375 -0.68658 -0.67826 -0.67045 -0.65563 -0.64078 -0.61773 -0.58959 -0.57838 -0.54348 -0.53445 -0.52961 -0.51290 -0.49927 -0.48591 -0.47719 -0.46449 -0.45043 -0.44814 -0.44190 -0.44065 -0.43798 -0.43091 -0.42553 -0.42269 -0.41504 -0.41206 -0.39855 -0.39020 -0.38604 -0.38091 -0.37872 -0.37479 -0.37258 -0.35981 -0.35115 -0.33767 -0.33465 -0.32758 -0.32604 -0.32367 -0.30799 -0.30459 -0.28570 -0.26775 -0.25852 -0.25593 -0.24553 -0.06773 -0.04556 -0.01945 -0.00034 0.00511 0.01433 0.01657 0.01944 0.02934 0.03118 0.03339 0.04138 0.04407 0.04809 0.04979 0.05229 0.05898 0.06268 0.06584 0.07007 0.07250 0.07371 0.07576 0.07952 0.08066 0.08810 0.09152 0.09448 0.09852 0.09937 0.10385 0.10704 0.10871 0.10968 0.11569 0.11803 0.12148 0.12315 0.12599 0.13001 0.13609 0.13991 0.14273 0.14533 0.14795 0.14892 0.15201 0.15905 0.16095 0.16183 0.16531 0.16833 0.17463 0.17880 0.18080 0.18172 0.18412 0.18485 0.18712 0.19129 0.19435 0.19524 0.19923 0.20252 0.20357 0.20655 0.20712 0.21207 0.21667 0.21930 0.22170 0.22277 0.22467 0.22855 0.22934 0.23509 0.23643 0.23951 0.24327 0.24577 0.24724 0.25069 0.25361 0.25632 0.25908 0.26157 0.26372 0.26658 0.27051 0.27174 0.27456 0.27654 0.27961 0.28239 0.28518 0.28810 0.29208 0.29356 0.29572 0.29843 0.30202 0.30317 0.30633 0.30997 0.31679 0.31947 0.32494 0.32766 0.32955 0.33455 0.33654 0.33919 0.34330 0.34779 0.34916 0.35205 0.35793 0.36371 0.36696 0.37388 0.37412 0.37782 0.38542 0.39270 0.39734 0.40567 0.40737 0.41248 0.42097 0.42720 0.43515 0.44633 0.45354 0.45583 0.46308 0.46433 0.47186 0.47450 0.48473 0.49472 0.50109 0.50854 0.51398 0.51987 0.53213 0.53403 0.53676 0.54050 0.55234 0.55759 0.56202 0.56906 0.57348 0.57664 0.57848 0.59063 0.59289 0.60319 0.60805 0.61194 0.61622 0.63234 0.63388 0.64024 0.64391 0.65100 0.65807 0.66565 0.66912 0.67204 0.67377 0.67823 0.68339 0.68967 0.69432 0.69736 0.70321 0.71007 0.71516 0.72113 0.72235 0.72627 0.73235 0.73702 0.74204 0.74757 0.74830 0.75275 0.75679 0.76070 0.76403 0.76727 0.77107 0.77998 0.78621 0.79533 0.79807 0.80332 0.81008 0.81262 0.82436 0.82722 0.83680 0.84378 0.84476 0.85707 0.86362 0.87006 0.88808 0.89573 0.90474 0.91044 0.91342 0.92195 0.92872 0.93151 0.94663 0.94840 0.95459 0.96361 0.97255 0.97701 0.98248 0.99288 1.00863 1.01891 1.02229 1.03215 1.03676 1.06118 1.06448 1.07543 1.07751 1.09999 1.10444 1.10760 1.12057 1.12268 1.13163 1.14036 1.14713 1.15495 1.16885 1.17951 1.19287 1.19827 1.20989 1.21836 1.23361 1.23650 1.25195 1.25871 1.26523 1.27569 1.28133 1.29775 1.30738 1.33336 1.34937 1.35486 1.36394 1.36614 1.39822 1.39902 1.40352 1.41406 1.42159 1.44547 1.46336 1.47038 1.47291 1.47888 1.48725 1.49081 1.50262 1.50625 1.51067 1.52395 1.53149 1.54428 1.54742 1.56161 1.56783 1.57151 1.57466 1.58084 1.58495 1.59362 1.59684 1.60102 1.60442 1.60829 1.61900 1.62488 1.62924 1.63264 1.63613 1.64625 1.65016 1.66066 1.67046 1.67534 1.67745 1.67899 1.68988 1.69813 1.70514 1.71272 1.72227 1.73172 1.73778 1.73968 1.74600 1.75384 1.76470 1.77316 1.78288 1.79054 1.80088 1.80227 1.80808 1.81386 1.82682 1.82749 1.83055 1.84360 1.84902 1.86889 1.87876 1.88012 1.89529 1.91110 1.91559 1.92144 1.95411 1.96564 1.96872 1.98409 1.99966 2.00424 2.01211 2.01955 2.02461 2.04841 2.05079 2.05369 2.06340 2.07747 2.08693 2.09416 2.09627 2.10928 2.12064 2.12614 2.13033 2.15210 2.16182 2.17089 2.18873 2.19312 2.20256 2.21260 2.21967 2.24340 2.25778 2.27359 2.28340 2.28756 2.30417 2.32593 2.33109 2.34343 2.35286 2.37373 2.38124 2.39674 2.41334 2.41898 2.42546 2.43481 2.45269 2.47035 2.47596 2.48432 2.49396 2.49604 2.50251 2.51000 2.51523 2.52254 2.52591 2.54012 2.54931 2.55352 2.55894 2.56411 2.57639 2.58707 2.59527 2.59866 2.60952 2.61173 2.61934 2.62602 2.63476 2.66092 2.67551 2.67977 2.68886 2.69359 2.69908 2.70737 2.71426 2.72007 2.72276 2.72995 2.73673 2.73815 2.74387 2.75551 2.76275 2.76633 2.78100 2.80336 2.80382 2.82341 2.83092 2.83572 2.83992 2.85619 2.86315 2.88027 2.89559 2.89877 2.90716 2.91673 2.92832 2.93338 2.94685 2.94785 2.95475 2.95686 2.97234 2.98433 2.99631 3.00317 3.00719 3.02199 3.06238 3.07171 3.08305 3.10964 3.12188 3.13377 3.15965 3.16747 3.20247 3.24984 3.27626 3.28773 3.30115 3.33552 3.34471 3.36853 3.41661 3.43711 3.47566 3.47705 3.52863 3.54193 3.56822 3.61089 3.62577 3.67857 3.72331 3.74737 3.77092 3.79734 3.79807 3.81449 3.81663 3.82675 3.83111 3.83425 3.84521 3.85048 3.85667 3.86276 3.87211 3.88706 3.95024 3.95747 3.97668 3.99640 4.00733 4.02931 4.05428 4.06542 4.12268 4.13836 4.23905 4.27186 4.27255 4.29824 4.31058 4.36252 4.39056 4.57545 4.60008 4.66039 4.88976 5.02051 5.07278 5.11891 5.25223 5.45545 5.54802 5.77658 23.71766 23.77341 23.84028 23.86116 23.88482 23.90803 23.96704 23.98028 23.98155 24.00166 24.00751 24.01333 24.02097 24.03593 24.11956 24.13017 35.53935 35.55383 35.57660 35.60350 35.60939 50.03164 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 41 42 43 44 45 O N N N N N 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 H H H H H H -0.454236 0.679411 -0.407903 0.346777 -0.100316 -0.124679 -0.392884 0.400977 -0.588930 -0.471393 -0.682610 -0.651343 1.230309 -0.450911 -0.636894 -0.201142 -0.202330 -0.650244 -0.430656 0.832366 -0.410610 -0.648943 0.186110 0.164444 0.164516 0.180080 0.161447 0.154130 0.157537 0.152954 0.158959 0.163299 0.161171 0.183307 0.195596 0.199975 0.181216 0.184465 0.185914 0.159556 0.161526 0.165589 0.205441 0.192212 0.196742 0.00000 -3.0422 -2.6946 4.9697 6.4198 -113.7464 -172.2463 -132.3248 -7.4812 -5.8350 5.9887 25.6928 -32.8071 7.1144 -7.4812 -5.8350 5.9887 -1.3435 -64.7096 14.5384 -104.9658 -69.2713 8.7501 13.4359 -7.3825 31.8007 17.2242 -6087.9685 -2985.9929 -966.7233 -184.7512 -11.2320 -210.8075 87.0701 -38.4934 4.8273 -1686.7021 -1262.1397 -561.6118 36.2397 42.4852 -12.7212 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES25 ALCAMI 2024-08-22T00:00:00.000 0 Electronicspectrum Dimpropyridaz CONF8 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-972.8403559 RMSD=5.249e-10 PG=C01 [X(C16H23N5O1)] 0 1.5100105617 -2.8813853733 0.091012182 0 -2.1087269731 -0.6981820096 -0.64038717 0 -1.5753943384 -0.002994771 -1.6844514849 0 2.4244208911 -0.8261138485 -0.2766896792 0 2.8154597622 2.7708346468 -0.9857261929 0 2.0167593557 3.3374607604 -0.0726577687 0 -3.5145376247 -0.4683158542 -0.2599063957 0 -3.6990033901 0.9861781242 0.236427796 0 -4.4384774351 -0.8542026223 -1.4151322182 0 -1.1753324335 -1.4050055902 0.0424156959 0 -5.1106178528 1.1894529244 0.8015533339 0 -2.646775065 1.3647063106 1.2873262425 0 0.0392384373 -1.1521054168 -0.596703519 0 -0.2782234655 -0.2694927793 -1.6537918624 0 -1.4703420664 -2.2125204626 1.2597563565 0 1.3528227416 -1.6917235184 -0.2171036666 0 3.7902016183 -1.3588942074 -0.0599406821 0 2.255665934 0.578807459 -0.1679570261 0 4.1722488044 -1.3905742087 1.4162120677 0 1.4511737438 1.1655779673 0.7928100302 0 2.9326614792 1.4475304704 -1.0360026572 0 1.3614937079 2.5559338745 0.7863204591 0 -3.7009796097 -1.1407486048 0.5792057043 0 -3.5732830611 1.6425729069 -0.6320959253 0 -5.4791899394 -0.8356244103 -1.0894663694 0 -4.3266981631 -0.1635850422 -2.2539544756 0 -4.212049674 -1.8649910468 -1.7624133717 0 -5.2200102669 2.2085812296 1.1824860483 0 -5.2975743056 0.4998677284 1.6323318755 0 -5.8864818064 1.0328770641 0.0493318058 0 -2.8099721161 2.3899984162 1.6305648841 0 -1.6286541813 1.3059871742 0.8945225699 0 -2.7127581059 0.7046554938 2.1586444971 0 0.3867290763 0.1572884352 -2.3899655801 0 -1.9123118305 -1.5920232829 2.0433028971 0 -2.1712088693 -3.0215652086 1.0362428389 0 -0.5501717398 -2.652380888 1.6408273089 0 3.8205377376 -2.3562740562 -0.4952415106 0 4.4816682011 -0.7319127948 -0.6232960524 0 4.1466170315 -0.3863527224 1.8478757887 0 3.4906052621 -2.0300311308 1.9813151432 0 5.1867919416 -1.783054792 1.5249917302 0 0.9024685141 0.5763848626 1.5155103388 0 3.5853516346 1.0614597775 -1.8097983857 0 0.7393608389 3.0721396915 1.5076814229 Gaussian 16 22-Aug-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 129 C1[X(C16H23N5O)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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 0 0 0 0 0 278.2040999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;2;3;4;5;6;1;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nO0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.51,-2.8814,.091;-2.1087,-.6982,-.6404;-1.5754,-.003,-1.6845;2.4244,-.8261,-.2767;2.8155,2.7708,-.9857;2.0168,3.3375,-.0727;-3.5145,-.4683,-.2599;-3.699,.9862,.2364;-4.4385,-.8542,-1.4151;-1.1753,-1.405,.0424;-5.1106,1.1895,.8016;-2.6468,1.3647,1.2873;.0392,-1.1521,-.5967;-.2782,-.2695,-1.6538;-1.4703,-2.2125,1.2598;1.3528,-1.6917,-.2171;3.7902,-1.3589,-.0599;2.2557,.5788,-.168;4.1722,-1.3906,1.4162;1.4512,1.1656,.7928;2.9327,1.4475,-1.036;1.3615,2.5559,.7863;-3.701,-1.1407,.5792;-3.5733,1.6426,-.6321;-5.4792,-.8356,-1.0895;-4.3267,-.1636,-2.254;-4.212,-1.865,-1.7624;-5.22,2.2086,1.1825;-5.2976,.4999,1.6323;-5.8865,1.0329,.0493;-2.81,2.39,1.6306;-1.6287,1.306,.8945;-2.7128,.7047,2.1586;.3867,.1573,-2.39;-1.9123,-1.592,2.0433;-2.1712,-3.0216,1.0362;-.5502,-2.6524,1.6408;3.8205,-2.3563,-.4952;4.4817,-.7319,-.6233;4.1466,-.3864,1.8479;3.4906,-2.03,1.9813;5.1868,-1.7831,1.525;.9025,.5764,1.5155;3.5854,1.0615,-1.8098;.7394,3.0721,1.5077; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 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=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point Dimpropyridaz CONF8 water 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 41 42 43 44 45 16 14 14 14 14 14 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 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 2 2 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 1 1 1 1 1 1 5.6000000 4.5500000 4.5500000 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 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 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 1197 A 1065 A 1065 1529 1197 81 81 1885.6855444151 45 45 45 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 -0.0528158268 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 4.289124 0.000000 4.577895 1.363011 0.000000 2.279362 4.549513 4.319472 0.000000 5.900098 6.033320 5.240415 3.686961 0.000000 6.241605 5.798997 5.163341 4.188457 1.338911 0.000000 5.584992 1.474418 2.450741 5.949750 7.147571 6.716714 0.000000 6.489454 2.476863 3.029514 6.406560 6.864174 6.188215 1.547879 0.000000 6.462387 2.460144 2.999055 6.956739 8.120646 7.812961 1.528764 2.580983 0.000000 3.064821 1.355376 2.260034 3.659941 5.866953 5.717839 2.537847 3.481999 3.616068 0.000000 7.804442 3.828016 4.483298 7.874130 8.277551 7.495178 2.534239 1.534061 3.089012 4.774304 0.000000 6.061298 2.874210 3.442372 5.741330 6.081116 5.243078 2.550865 1.534554 3.928999 3.374352 2.517382 0.000000 2.372031 2.195839 2.260684 2.428533 4.821639 4.933702 3.634601 4.386435 4.561635 1.395570 5.827438 4.135043 0.000000 3.614430 2.135768 1.324618 3.083914 4.388710 4.558184 3.529331 4.105043 4.207916 2.229644 5.613313 4.114708 1.413231 0.000000 3.270450 2.512230 3.682581 4.410439 6.945799 6.688609 3.087128 4.030609 4.220176 1.490312 5.003497 3.765807 2.617204 3.699360 0.000000 1.238926 3.626103 3.685020 1.378823 4.758625 5.074876 5.018940 5.735660 5.972928 2.557563 7.149469 5.253747 1.469962 2.597523 3.228406 0.000000 2.745913 5.964128 5.767765 1.481955 4.343024 5.020061 7.361544 7.853368 8.354784 4.966803 9.298432 7.118132 3.794812 4.503248 5.490319 2.465013 0.000000 3.549085 4.571851 4.161162 1.419192 2.405639 2.770618 5.865166 5.982271 6.958485 3.968819 7.454863 5.173917 2.844720 3.057436 4.869601 2.443942 2.474097 0.000000 3.326588 6.645274 6.676443 2.497886 4.992745 5.405292 7.921276 8.306471 9.080133 5.521245 9.654323 7.355764 4.603311 5.521635 5.704288 3.272243 1.525120 3.171962 0.000000 4.107785 4.266210 4.081973 2.461275 2.757049 2.405410 5.332552 5.183249 6.606248 3.750937 6.561841 4.132479 3.048929 3.322063 4.490528 3.032123 3.545588 1.383684 3.785075 0.000000 4.693997 5.493286 4.779862 2.450372 1.329435 2.310573 6.770463 6.768375 7.731455 5.116206 8.254548 6.044405 3.914459 3.693185 6.168705 3.608518 3.092587 1.402322 3.950288 2.370413 0.000000 5.483608 4.966608 4.612824 3.701088 2.302249 1.333417 5.832354 5.326833 7.079201 4.762134 6.614811 4.211443 4.172609 4.077482 5.566111 4.364577 4.684086 2.370489 4.885902 1.393260 2.649149 0.000000 5.515666 2.053909 3.307074 6.192906 7.759734 7.291901 1.091346 2.154372 2.145552 2.595548 2.732464 2.808930 3.920730 4.178591 2.566630 5.145736 7.521562 6.244738 7.921535 5.648845 7.301594 6.271921 0.000000 6.843169 2.761182 2.794084 6.495628 6.497235 5.868065 2.144255 1.095898 2.756011 3.936098 2.150364 2.149374 4.567471 3.944271 4.781549 5.962908 7.972269 5.943372 8.566727 5.244335 6.521388 5.215185 3.038163 0.000000 7.377506 3.403026 4.035703 7.945298 9.045359 8.639317 2.164011 2.871589 1.090636 4.486484 2.795128 4.302694 5.549417 5.262036 4.846189 6.940484 9.341057 7.916931 9.986824 7.455046 8.716358 7.862328 2.457560 3.159609 0.000000 6.852188 2.794421 2.814213 7.065842 7.824937 7.566692 2.174556 2.813887 1.092277 4.092132 3.432400 4.206957 4.773369 4.094088 4.970218 6.224221 8.492734 6.944786 9.338508 6.665827 7.535078 6.999613 3.061563 2.541705 1.770849 0.000000 6.100018 2.654120 3.228786 6.879635 8.454585 8.289683 2.166738 3.519623 1.092505 3.562393 4.087906 4.709771 4.465483 4.246458 4.095271 5.778045 8.196986 7.095477 8.979153 6.912714 7.908689 7.556786 2.503777 3.740140 1.765814 1.774694 0.000000 8.508364 4.631654 5.137473 8.353197 8.341825 7.431056 3.486389 2.168584 4.091340 5.542309 1.093480 2.710103 6.489948 6.213419 5.797596 7.770030 9.770078 7.769530 10.060968 6.763461 8.483333 6.602560 3.726850 2.514912 3.807378 4.270164 5.126637 0.000000 7.755756 4.095036 5.010843 8.064230 8.822292 8.028599 2.774376 2.177263 3.443631 4.811367 1.095752 2.809575 6.014913 6.048505 4.705695 7.242325 9.429022 7.765224 9.659090 6.833269 8.703726 7.020422 2.519883 3.067016 3.037221 4.060295 4.277291 1.768638 0.000000 8.368470 4.212328 4.760726 8.522514 8.933959 8.233299 2.824062 2.195962 2.793285 5.304550 1.091933 3.484026 6.348675 6.004112 5.612488 7.739636 9.968486 8.157694 10.436452 7.376419 8.895346 7.442849 3.127592 2.487360 2.225769 3.028130 3.805757 1.763662 1.771101 0.000000 6.987128 3.896900 4.270823 6.432719 6.215746 5.205381 3.498608 2.169033 4.738475 4.426773 2.724250 1.093467 5.062136 4.926423 4.807836 6.115815 7.776522 5.672370 7.942927 4.512029 6.401302 4.259273 3.790175 2.502184 4.992788 4.889861 5.619881 2.458042 3.124222 3.715776 0.000000 5.294425 2.569652 2.892642 4.727051 5.042942 4.283849 2.835033 2.195840 4.230370 2.877685 3.485153 1.092846 3.323829 3.286291 3.540954 4.371634 6.113640 4.092138 6.418261 3.084704 4.955054 3.242693 3.221874 2.495082 4.832115 4.399090 4.877330 3.714221 3.828207 4.349486 1.764186 0.000000 5.913254 3.188634 4.069859 5.887675 6.687104 5.854802 2.805013 2.178727 4.263804 3.360472 2.797580 1.095087 4.314277 4.627158 3.295681 5.283537 7.174179 5.487636 7.234951 4.406391 6.529042 4.680815 2.622351 3.067316 4.536059 4.778041 4.921956 3.082368 2.645792 3.824847 1.768813 1.770561 0.000000 4.080509 3.165463 2.091260 3.095998 3.834220 4.259156 4.488699 4.927292 5.025538 3.285921 6.439874 4.917569 2.247454 1.079933 4.731298 3.012227 4.394480 2.933927 5.586862 3.504248 3.159068 4.097860 5.216344 4.580161 6.089842 4.726294 5.062826 6.957423 6.971911 6.787489 5.600764 4.021087 5.531391 0.000000 4.145622 2.835441 4.066285 4.977573 7.110652 6.649414 3.022353 3.619971 4.345879 2.140482 4.416754 3.138979 3.312357 4.252980 1.092840 3.972465 6.082487 5.193671 6.120106 4.525608 6.495751 5.431699 2.355114 4.514332 4.807182 5.131873 4.454973 5.111406 4.000613 5.163337 4.102760 3.130275 2.434903 5.291460 0.000000 3.803221 2.865851 4.107182 5.259621 7.906144 7.694540 3.162850 4.363011 3.980855 2.143065 5.140805 4.419116 3.323774 4.288774 1.093493 3.969654 6.285261 5.831809 6.560790 5.541939 7.093413 6.606886 2.467094 5.148141 4.498857 4.862055 3.651735 6.055659 4.746575 5.587106 5.481447 4.363732 3.929094 5.327951 1.767707 0.000000 2.588189 3.384070 4.373535 3.982502 6.901994 6.738202 4.143717 5.012643 5.262248 2.121719 6.021772 4.545074 2.757676 4.075123 1.088763 2.827748 4.837826 4.645966 4.893247 4.393328 6.008729 5.613483 3.652350 5.722937 5.920332 5.968717 5.060769 6.756214 5.698647 6.677589 5.525612 4.169985 4.026737 5.001931 1.772504 1.769062 0.000000 2.440896 6.158451 6.005683 2.082858 5.247666 5.987555 7.577803 8.261406 8.444747 5.113972 9.696360 7.671335 3.969703 4.743073 5.576208 2.570721 1.088657 3.342251 2.170238 4.435809 3.943308 5.640841 7.694489 8.407026 9.441950 8.618492 8.146751 10.265680 9.788978 10.296074 8.426732 6.710983 7.687415 4.658220 6.316158 6.220055 4.873763 0.000000 3.736471 6.590504 6.192365 2.088367 3.895747 4.789445 8.008798 8.403234 8.956057 5.735668 9.886040 7.672092 4.462337 4.892067 6.415958 3.297863 1.090230 2.623053 2.165449 3.845741 2.705498 4.746835 8.280633 8.397648 9.972300 8.976044 8.840938 10.297083 10.111317 10.538759 8.245862 6.617617 7.846190 4.547563 6.980940 7.228925 5.842419 1.758420 0.000000 4.032797 6.739289 6.735407 2.770041 4.446247 4.700163 7.946242 8.126153 9.196192 5.711435 9.448511 7.037798 4.840754 5.643983 5.935571 3.711256 2.170860 2.927595 1.093367 3.284367 3.626785 4.188181 7.985199 8.358448 10.074025 9.416566 9.224309 9.742183 9.488129 10.291358 7.493296 6.093165 6.952547 5.691362 6.180813 6.893331 5.218963 3.078493 2.517610 0.000000 2.867195 6.324529 6.573513 2.772138 5.683966 5.933043 7.518913 7.989532 8.705675 5.091263 9.259479 7.047929 4.396461 5.524271 5.016468 3.085063 2.169541 3.598678 1.092193 3.972876 4.637773 5.195402 7.380761 8.379526 9.555811 9.084677 8.565841 9.720020 9.151736 10.052051 7.704347 6.206203 6.781716 5.790208 5.420997 5.825156 4.102576 2.519647 3.074299 1.774778 0.000000 4.096504 7.687029 7.693913 3.434019 5.715315 6.230672 8.979284 9.396085 10.107072 6.543514 10.742244 8.445689 5.603302 6.500918 6.676243 4.212192 2.154620 4.127465 1.093239 4.815119 4.698561 5.831412 8.961002 9.650226 11.022531 10.363861 9.957508 11.151323 10.730573 11.520609 9.020740 7.509326 8.306209 6.490950 7.120563 7.477497 5.803611 2.505309 2.493439 1.771156 1.773775 0.000000 3.788730 3.916595 4.088428 2.737759 3.838141 3.374531 4.873751 4.793488 6.257871 3.226945 6.086279 3.642890 2.862567 3.486261 3.670645 2.889478 3.816589 2.159910 3.817100 1.081907 3.375025 2.158943 5.001695 5.077531 7.035996 6.488498 6.547014 6.345054 6.201615 6.960453 4.133358 2.706386 3.674226 3.961612 3.592151 4.756305 3.542710 4.599863 4.369989 3.400269 3.702544 4.891060 0.000000 4.844187 6.073417 5.270870 2.694646 2.047875 3.264708 7.426359 7.566673 8.258775 5.672589 9.080497 6.965884 4.352745 4.089375 6.760263 3.885985 2.993673 2.167178 4.094394 3.367362 1.083427 3.730795 7.977950 7.278099 9.288903 8.018637 8.328615 9.370382 9.543061 9.652606 7.382498 5.878691 7.452653 3.374212 7.218841 7.609798 6.542323 3.669370 2.329669 3.973633 4.892733 4.666551 4.300097 0.000000 6.168088 5.190484 5.000426 4.606494 3.258535 2.049296 5.809892 5.066202 7.125238 5.085065 6.185901 3.798658 4.771043 4.711358 5.733401 5.103490 5.603493 3.365063 5.631066 2.157011 3.730985 1.083457 6.190890 5.022072 7.790133 7.091176 7.719148 6.030389 6.563285 7.084290 3.616377 3.017077 4.236255 4.879791 5.391908 6.769558 5.869477 6.555382 5.746020 4.866857 5.815997 6.584289 2.501091 4.811254 0.000000 C16H23N5O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 278.2040999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;2;3;4;5;6;1;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nO0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6146,-2.8543,.0722;-2.0187,-.6698,-.5792;-1.5005,.0428,-1.6191;2.5191,-.7911,-.2753;2.892,2.8174,-.9336;2.1036,3.3677,-.0018;-3.4201,-.4496,-.1773;-3.6018,.9966,.3437;-4.3577,-.8201,-1.3265;-1.0749,-1.3845,.0807;-5.0066,1.1873,.9298;-2.5372,1.3617,1.3868;.1308,-1.1186,-.5699;-.2023,-.2206,-1.6091;-1.3523,-2.2115,1.289;1.4505,-1.6604,-.2154;3.8888,-1.3235,-.0842;2.3482,.6115,-.1427;4.2898,-1.3769,1.3863;1.5546,1.1812,.8372;3.0119,1.4953,-1.0058;1.4614,2.5713,.8533;-3.5941,-1.1354,.6536;-3.4888,1.6666,-.5161;-5.3942,-.8094,-.9874;-4.2584,-.1164,-2.1559;-4.1332,-1.8248,-1.6922;-5.1137,2.2001,1.3278;-5.1812,.4845,1.7522;-5.7916,1.0402,.1852;-2.6986,2.3811,1.7479;-1.524,1.3118,.9802;-2.5904,.6881,2.2486;.4521,.2193,-2.347;-1.7857,-1.6044,2.0876;-2.0539,-3.0189,1.062;-.4262,-2.6547,1.6515;3.9161,-2.3139,-.5352;4.5715,-.686,-.6466;4.2672,-.3795,1.8337;3.617,-2.0268,1.9501;5.3066,-1.7683,1.4761;1.0166,.5795,1.5576;3.6556,1.123,-1.7937;.8472,3.0746,1.5904; 0.4521282 0.1958133 0.1604436 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= 1065 RedAO= T EigKep= 1.81D-06 NBF= 1065 NBsUse= 1062 1.00D-06 EigRej= 8.69D-07 NBFU= 1062 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= 1183 1183 1183 1183 1183 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -972.846414864020 -972.904635465042 -0.058220601022 -972.904695133758 -0.000059668716 -972.904879865230 -0.000184731472 -972.904900325771 -0.000020460541 -972.904904060973 -0.000003735203 -972.904904224168 -0.000000163195 -972.904904258080 -0.000000033912 -972.904904261169 -0.000000003089 -972.904904261178 -0.000000000010 -972.904904261500 -0.000000000322 -972.904904262 11 9.682949468602e+02 -6.032777936808e+03 2.205936124746e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1412691250 LenY= 1411257244 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. PT19278.300S 2024-08-22T16:40:54.000 -19.10813 -14.38774 -14.36287 -14.35735 -14.35413 -14.33390 -10.29244 -10.24552 -10.22244 -10.22021 -10.21889 -10.21186 -10.20535 -10.20157 -10.19660 -10.17574 -10.17139 -10.16900 -10.15614 -10.15468 -10.14983 -10.14820 -1.05610 -1.04930 -1.02494 -0.96015 -0.85914 -0.83578 -0.82087 -0.81851 -0.78901 -0.76044 -0.73227 -0.71228 -0.68438 -0.67729 -0.66797 -0.65394 -0.63932 -0.61583 -0.58820 -0.57617 -0.54216 -0.53191 -0.52773 -0.51134 -0.49762 -0.48453 -0.47635 -0.46268 -0.44914 -0.44728 -0.44073 -0.43939 -0.43684 -0.42958 -0.42413 -0.42150 -0.41445 -0.41085 -0.39809 -0.38917 -0.38539 -0.38006 -0.37824 -0.37439 -0.37191 -0.35930 -0.35069 -0.33702 -0.33381 -0.32702 -0.32570 -0.32251 -0.30690 -0.30343 -0.28455 -0.26691 -0.25768 -0.25515 -0.24469 -0.06656 -0.04477 -0.01846 -0.00039 0.00428 0.01326 0.01532 0.01843 0.02818 0.03016 0.03217 0.04036 0.04273 0.04679 0.04865 0.05099 0.05764 0.06161 0.06408 0.06865 0.07138 0.07197 0.07386 0.07813 0.07931 0.08642 0.08953 0.09277 0.09648 0.09757 0.10160 0.10522 0.10724 0.10745 0.11356 0.11572 0.11918 0.12069 0.12427 0.12729 0.13391 0.13886 0.14128 0.14309 0.14518 0.14800 0.14968 0.15693 0.15754 0.15821 0.16308 0.16991 0.17272 0.17387 0.17672 0.17787 0.18006 0.18083 0.18351 0.18724 0.18936 0.19211 0.19571 0.19643 0.19935 0.20112 0.20265 0.20842 0.21018 0.21389 0.21526 0.21732 0.22098 0.22234 0.22514 0.22823 0.23069 0.23270 0.23700 0.24062 0.24288 0.24364 0.24699 0.25100 0.25305 0.25463 0.25661 0.26054 0.26389 0.26628 0.26728 0.27086 0.27353 0.27556 0.27684 0.28011 0.28241 0.28446 0.28772 0.28896 0.29066 0.29234 0.29608 0.30233 0.30548 0.31072 0.31398 0.31584 0.32164 0.32228 0.32451 0.32665 0.32881 0.33110 0.33287 0.33886 0.34423 0.34559 0.34801 0.35189 0.35341 0.36223 0.36359 0.36994 0.37462 0.37483 0.37828 0.38101 0.38641 0.38910 0.39816 0.40243 0.40440 0.40986 0.41164 0.41718 0.42035 0.42235 0.42690 0.42782 0.43472 0.43664 0.44390 0.44606 0.45112 0.45386 0.46137 0.46397 0.46914 0.47139 0.47207 0.47463 0.48181 0.48322 0.48713 0.49407 0.49810 0.50299 0.50609 0.51138 0.51415 0.51899 0.52137 0.52767 0.53119 0.53272 0.53965 0.54095 0.54962 0.55416 0.55787 0.55964 0.56532 0.56763 0.57471 0.57741 0.58186 0.58443 0.58948 0.59240 0.59522 0.60062 0.60120 0.60666 0.61001 0.61284 0.61849 0.62192 0.62262 0.63158 0.63192 0.63625 0.64014 0.64412 0.64926 0.65050 0.65232 0.65335 0.66299 0.66640 0.66913 0.67467 0.67615 0.67761 0.68434 0.68515 0.69102 0.69744 0.69967 0.70118 0.70387 0.70675 0.71034 0.71245 0.71519 0.72107 0.72246 0.72644 0.72853 0.73608 0.73733 0.74134 0.75130 0.75168 0.75629 0.76015 0.76394 0.76897 0.77141 0.77699 0.78038 0.78291 0.79636 0.79696 0.79969 0.80665 0.80904 0.81372 0.81721 0.82493 0.83137 0.83568 0.83755 0.84035 0.84410 0.84805 0.85282 0.85922 0.86433 0.86978 0.87462 0.87759 0.88707 0.88911 0.89908 0.90107 0.90438 0.91114 0.91796 0.92289 0.92637 0.92998 0.93701 0.93837 0.94528 0.95292 0.95324 0.96574 0.96850 0.97446 0.98189 0.98632 0.98956 0.99523 1.00335 1.01112 1.01666 1.02194 1.02821 1.03185 1.03340 1.03897 1.05113 1.05529 1.06549 1.06783 1.07001 1.07648 1.07740 1.08339 1.08809 1.09570 1.09762 1.10406 1.10849 1.11380 1.11504 1.11667 1.12421 1.13698 1.14030 1.14398 1.14650 1.15103 1.15327 1.15639 1.16004 1.16331 1.17060 1.17531 1.17791 1.18443 1.18574 1.18821 1.19700 1.19767 1.20120 1.20333 1.20888 1.21105 1.21695 1.22102 1.22403 1.22823 1.23086 1.24333 1.24508 1.25015 1.25459 1.25878 1.26289 1.26795 1.27161 1.27651 1.28030 1.28908 1.29455 1.29950 1.30444 1.31081 1.31905 1.32158 1.32575 1.32986 1.33069 1.33697 1.33784 1.35116 1.35418 1.35838 1.36580 1.36763 1.37536 1.38026 1.38033 1.38767 1.39218 1.39704 1.39907 1.40372 1.41068 1.41298 1.41666 1.42265 1.42506 1.43475 1.43789 1.44237 1.44620 1.45083 1.45883 1.46252 1.47090 1.47400 1.48346 1.48602 1.49465 1.49977 1.50454 1.50723 1.50927 1.51722 1.52238 1.53120 1.53319 1.54355 1.54851 1.55533 1.55835 1.56369 1.56968 1.57410 1.58262 1.58532 1.59172 1.59725 1.60315 1.60993 1.61469 1.62050 1.63182 1.63734 1.63870 1.64755 1.65498 1.65967 1.66140 1.66962 1.67620 1.68889 1.69659 1.70485 1.71373 1.72123 1.72924 1.73530 1.73835 1.74601 1.75396 1.76365 1.76483 1.76996 1.79038 1.79787 1.80382 1.80901 1.81331 1.83012 1.83127 1.84361 1.84796 1.86644 1.87565 1.88087 1.88974 1.89704 1.90709 1.91411 1.91832 1.92306 1.93029 1.93554 1.94117 1.96168 1.97389 1.97647 1.98693 1.99877 2.00633 2.01373 2.02655 2.03222 2.04485 2.04561 2.06359 2.07183 2.07542 2.08336 2.09044 2.09475 2.10355 2.10943 2.11861 2.12521 2.12942 2.13393 2.14085 2.15569 2.15790 2.16380 2.17103 2.17879 2.18293 2.19335 2.21076 2.22234 2.22695 2.23724 2.24369 2.25325 2.25470 2.26421 2.26640 2.28094 2.28452 2.28897 2.30444 2.30562 2.32402 2.33719 2.34242 2.35158 2.36456 2.36913 2.37235 2.38821 2.40289 2.41797 2.42626 2.43731 2.45177 2.46592 2.48180 2.49357 2.51685 2.51986 2.52823 2.53609 2.54428 2.56514 2.57407 2.59077 2.61868 2.63020 2.64142 2.65730 2.67540 2.68611 2.71768 2.72712 2.73044 2.73612 2.74449 2.75899 2.75942 2.77150 2.78724 2.79682 2.81018 2.81184 2.82494 2.82783 2.83780 2.84717 2.85896 2.86380 2.86946 2.87525 2.88133 2.88494 2.89489 2.90167 2.90451 2.91217 2.93249 2.93807 2.94551 2.95666 2.95943 2.96378 2.96463 2.96735 2.97877 2.98481 2.99116 2.99302 3.00187 3.00623 3.01011 3.02394 3.02712 3.03798 3.04562 3.04831 3.06098 3.06918 3.07467 3.08530 3.09048 3.09837 3.10723 3.11165 3.12106 3.12669 3.13342 3.14564 3.14742 3.15822 3.16110 3.16384 3.17146 3.17360 3.18141 3.19011 3.19331 3.20387 3.21124 3.21545 3.21988 3.23188 3.23989 3.24501 3.25223 3.25865 3.26015 3.27537 3.27902 3.27967 3.29463 3.29827 3.30484 3.31021 3.32374 3.33051 3.33570 3.34686 3.35112 3.35598 3.36133 3.36979 3.38091 3.38255 3.39179 3.39704 3.39978 3.40535 3.41314 3.42481 3.43469 3.44712 3.45787 3.46182 3.46414 3.47589 3.47808 3.48752 3.49487 3.50595 3.51396 3.51783 3.52359 3.53647 3.53754 3.56350 3.57304 3.57583 3.58818 3.60654 3.61197 3.62188 3.63589 3.63772 3.65501 3.65805 3.66150 3.67410 3.68509 3.71036 3.71148 3.71640 3.72450 3.72987 3.73353 3.74385 3.75251 3.75959 3.77038 3.77305 3.79343 3.80114 3.80670 3.81311 3.82785 3.83461 3.83773 3.84908 3.86178 3.86871 3.88236 3.90820 3.91543 3.91801 3.92541 3.93062 3.94351 3.95340 3.96146 3.97148 3.98168 3.99095 3.99322 4.00941 4.01779 4.03018 4.03650 4.05103 4.05607 4.06602 4.06910 4.08254 4.10968 4.11906 4.12751 4.15445 4.15816 4.17594 4.17928 4.19027 4.19729 4.20917 4.21563 4.22747 4.23525 4.24363 4.24808 4.25701 4.26810 4.27622 4.29283 4.30119 4.30468 4.31480 4.32519 4.32816 4.33442 4.33965 4.34745 4.35260 4.35648 4.35903 4.36028 4.37496 4.37742 4.38484 4.38959 4.40353 4.40947 4.41369 4.42170 4.42501 4.43019 4.44288 4.44325 4.44513 4.45490 4.46497 4.46675 4.47904 4.48559 4.49384 4.50379 4.51434 4.52278 4.52353 4.52783 4.52966 4.55215 4.56510 4.56729 4.57150 4.58077 4.59039 4.60234 4.60781 4.62675 4.62895 4.63594 4.64327 4.65072 4.66201 4.67178 4.67574 4.68237 4.69150 4.69860 4.70783 4.71452 4.72645 4.73656 4.74525 4.76517 4.78299 4.80077 4.80831 4.81990 4.83013 4.83389 4.84412 4.85876 4.86165 4.87297 4.88919 4.91065 4.93996 4.96638 4.98001 4.99329 5.00066 5.01539 5.03258 5.04398 5.07696 5.13839 5.13887 5.14580 5.15756 5.18691 5.20168 5.22446 5.25706 5.27069 5.29203 5.33203 5.36610 5.38447 5.43232 5.44393 5.44989 5.46421 5.51463 5.53341 5.55648 5.57483 5.59519 5.64509 5.66693 5.68757 5.72449 5.73004 5.77220 5.78498 5.80922 5.81583 5.82367 5.82710 5.83030 5.83427 5.85015 5.86460 5.86621 5.87442 5.88752 5.89571 5.91076 5.95077 5.96195 6.00083 6.07495 6.10461 6.16197 6.18234 6.23117 6.29105 6.35776 6.44406 6.65286 6.80294 6.97586 7.07506 7.14898 7.16469 7.19569 7.21666 7.22918 7.24086 7.24458 7.24831 7.25736 7.26781 7.29329 7.30618 7.31792 7.32965 7.34220 7.35401 7.35794 7.39038 7.39582 7.40691 7.41925 7.43056 7.43522 7.46233 7.48840 7.49431 7.50362 7.51334 7.52522 7.53870 7.55663 7.58718 7.59114 7.60652 7.63550 7.69933 7.70506 7.71399 7.72351 7.72567 7.75408 7.77208 7.78103 7.80516 7.82569 7.83764 7.88703 7.90046 7.92584 7.94754 7.98208 7.98312 8.01033 8.02172 8.05382 8.06340 8.08134 8.09849 8.11033 8.14271 8.17057 8.19813 8.22101 8.24204 8.25751 8.29279 8.29828 8.32517 8.34181 8.35747 8.39406 8.42556 8.46961 8.48716 8.54910 8.61392 8.65629 8.69029 8.79774 8.86120 10.11644 10.22302 10.22585 10.41574 10.45935 10.52249 10.56972 10.58156 10.62032 10.66411 10.67441 10.80997 10.81170 10.82639 10.86662 10.91473 10.94251 11.02712 11.10163 11.30318 11.31639 11.41777 11.50232 11.94543 12.21292 14.43153 14.47051 14.66958 14.82949 15.10234 24.29079 24.31415 24.38105 24.42199 24.42715 24.48119 24.51366 24.52406 24.54012 24.75811 25.07884 25.11327 25.24286 25.31294 25.48330 25.64785 36.11904 36.14585 36.20166 36.24582 36.25166 50.45538 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 41 42 43 44 45 O N N N N N 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 H H H H H H -0.874779 0.090123 -0.934137 -0.408074 -0.707864 -0.676210 -0.335266 0.209083 -0.331198 0.355543 -0.455098 -0.725597 0.476693 -0.370420 -0.419962 0.785251 -0.197457 0.487378 -0.358159 -0.010090 0.392813 0.004815 0.164148 0.133734 0.166233 0.168661 0.145076 0.149375 0.155910 0.157094 0.152480 0.285484 0.178618 0.200100 0.189729 0.178822 0.173785 0.161390 0.171391 0.173674 0.169414 0.153090 0.183154 0.194706 0.196543 -0.00000 -2.9998 -2.6002 4.8462 6.2646 -113.6738 -171.1848 -132.0167 -7.1871 -5.8339 5.8642 25.2847 -32.2264 6.9417 -7.1871 -5.8339 5.8642 0.3524 -61.8774 13.8953 -102.6851 -67.8254 7.8307 13.6463 -7.2357 30.7247 16.8259 -6092.2210 -2964.3907 -965.7605 -178.9386 -12.5465 -202.2933 84.8195 -38.6003 4.8333 -1680.0075 -1260.0755 -560.2652 33.7193 40.8791 -11.7867 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES25 ALCAMI 2024-08-22T00:00:00.000 0 Single Point Dimpropyridaz CONF8 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-972.9049043 RMSD=5.698e-09 Dipole=-1.2071454,-0.9904552,1.9069447 Quadrupole=18.8773901,-23.7906089,4.9132188,-5.5773498,-4.065216,4.7473043 PG=C01 [X(C16H23N5O1)] 0 1.5100105617 -2.8813853733 0.091012182 0 -2.1087269731 -0.6981820096 -0.64038717 0 -1.5753943384 -0.002994771 -1.6844514849 0 2.4244208911 -0.8261138485 -0.2766896792 0 2.8154597622 2.7708346468 -0.9857261929 0 2.0167593557 3.3374607604 -0.0726577687 0 -3.5145376247 -0.4683158542 -0.2599063957 0 -3.6990033901 0.9861781242 0.236427796 0 -4.4384774351 -0.8542026223 -1.4151322182 0 -1.1753324335 -1.4050055902 0.0424156959 0 -5.1106178528 1.1894529244 0.8015533339 0 -2.646775065 1.3647063106 1.2873262425 0 0.0392384373 -1.1521054168 -0.596703519 0 -0.2782234655 -0.2694927793 -1.6537918624 0 -1.4703420664 -2.2125204626 1.2597563565 0 1.3528227416 -1.6917235184 -0.2171036666 0 3.7902016183 -1.3588942074 -0.0599406821 0 2.255665934 0.578807459 -0.1679570261 0 4.1722488044 -1.3905742087 1.4162120677 0 1.4511737438 1.1655779673 0.7928100302 0 2.9326614792 1.4475304704 -1.0360026572 0 1.3614937079 2.5559338745 0.7863204591 0 -3.7009796097 -1.1407486048 0.5792057043 0 -3.5732830611 1.6425729069 -0.6320959253 0 -5.4791899394 -0.8356244103 -1.0894663694 0 -4.3266981631 -0.1635850422 -2.2539544756 0 -4.212049674 -1.8649910468 -1.7624133717 0 -5.2200102669 2.2085812296 1.1824860483 0 -5.2975743056 0.4998677284 1.6323318755 0 -5.8864818064 1.0328770641 0.0493318058 0 -2.8099721161 2.3899984162 1.6305648841 0 -1.6286541813 1.3059871742 0.8945225699 0 -2.7127581059 0.7046554938 2.1586444971 0 0.3867290763 0.1572884352 -2.3899655801 0 -1.9123118305 -1.5920232829 2.0433028971 0 -2.1712088693 -3.0215652086 1.0362428389 0 -0.5501717398 -2.652380888 1.6408273089 0 3.8205377376 -2.3562740562 -0.4952415106 0 4.4816682011 -0.7319127948 -0.6232960524 0 4.1466170315 -0.3863527224 1.8478757887 0 3.4906052621 -2.0300311308 1.9813151432 0 5.1867919416 -1.783054792 1.5249917302 0 0.9024685141 0.5763848626 1.5155103388 0 3.5853516346 1.0614597775 -1.8097983857 0 0.7393608389 3.0721396915 1.5076814229