Gaussian 16 GINC-FUENTIDUENYA PAULAPLA Optimization pefurazoate CONF55 gas EM64L-G16RevC.01 11-Jan-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 48 48 92 92 688 (5D, 7F) 6-311+G(d,p) 138 138 C1[X(C18H23N3O4)] C1[X(C18H23N3O4)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 322.2102999999998 0 1 AuxInfo=1/0/N:25,13,24,9,18,16,21,17,23,19,15,22,10,20,14,8,11,12,7,6,5,3,4,2,1/CRV:1.3,3.3,7.3,8.3,9.3,10.3,12.3,14.3,15.3,17.3,18.3,19.2,22.1,23.1/rA:48OOO1O1NNN2CCCC3C3CC3CCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s8;s5;s1s3s8;s4s5s6;s9;s2s10;s1;s15;s14;s16;s6;s6s7;s17;s2s21;s7s19;s18;s24;s8;s9;s9;s10;s10;s13;s13;s13;s15;s15;s16;s16;s17;s18;s18;s19;s20;s21;s22;s23;s24;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-3045717/Gau-26996.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-3045717/" chk=/home/paulapla/almacen/ADAMA/censo_results/pefurazoate/gas/CONF55/opt-b3lyp #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization pefurazoate CONF55 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 -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 R47 R48 R49 1 1 2 2 3 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 13 13 13 14 15 15 15 16 16 16 17 17 18 18 18 19 19 20 21 21 22 23 24 24 25 25 11 15 14 22 11 12 8 10 12 12 19 20 20 23 9 11 26 13 27 28 14 29 30 31 32 33 17 16 34 35 18 36 37 21 38 24 39 40 23 41 42 22 43 44 45 25 46 47 48 1.3268 1.4316 1.3515 1.3419 1.1977 1.2046 1.4658 1.4625 1.3679 1.4112 1.3794 1.3658 1.2948 1.369 1.5229 1.5327 1.0925 1.5211 1.0907 1.0907 1.4901 1.0879 1.0903 1.0908 1.0893 1.0916 1.3566 1.5122 1.0925 1.0919 1.532 1.0935 1.0941 1.4249 1.077 1.4952 1.0916 1.0941 1.3583 1.076 1.0784 1.3535 1.0772 1.077 1.0782 1.3264 1.0874 1.0815 1.0833 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 11 14 8 8 10 12 12 19 20 5 5 5 9 9 11 8 8 8 13 13 27 5 5 5 14 14 29 1 1 3 4 4 5 9 9 9 31 31 32 2 2 10 1 1 1 16 16 34 15 15 15 18 18 36 14 14 21 16 16 16 24 24 39 6 6 23 6 6 7 17 17 22 2 2 21 7 7 19 18 18 25 24 24 47 1 2 5 5 5 6 6 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 15 22 10 12 12 19 20 20 23 9 11 26 11 26 26 13 27 28 27 28 28 14 29 30 29 30 30 3 8 8 5 6 6 31 32 33 32 33 33 10 17 17 16 34 35 34 35 35 18 36 37 36 37 37 21 38 38 24 39 40 39 40 40 23 41 41 7 42 42 22 43 43 21 44 44 19 45 45 25 46 46 47 48 48 118.0177 107.7591 116.6668 121.2771 114.9246 129.4903 123.837 106.4643 105.6333 113.1789 110.8336 107.8017 111.9657 107.128 105.4732 112.8688 111.119 107.141 110.9585 109.3896 104.974 115.0853 107.5749 108.1937 109.8224 109.3487 106.4541 124.9856 109.9274 125.0322 124.8119 119.5318 115.588 112.5465 110.5792 111.3925 107.4363 107.5407 107.0951 117.2092 109.704 133.0803 107.8273 108.7991 109.8218 111.1674 111.1261 108.0737 114.0275 109.6894 107.2362 109.8705 109.575 106.1132 106.2431 125.7235 128.0331 112.5954 110.4736 108.2513 109.8142 109.3119 106.1719 105.201 122.5971 132.1049 111.9411 121.7102 126.3437 105.9218 127.5721 126.5051 110.3689 116.6747 132.9564 110.7405 121.5677 127.6874 124.8727 116.2154 118.9058 121.7999 121.5158 116.6829 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 15 15 11 11 11 22 22 14 14 10 10 10 12 12 12 8 8 8 12 12 12 8 8 10 10 19 19 20 20 12 12 20 20 12 12 19 19 23 23 20 20 5 5 5 11 11 11 26 26 26 5 5 9 9 26 26 8 8 8 27 27 27 28 28 28 5 5 29 29 30 30 2 2 10 10 1 1 1 34 34 34 35 35 35 15 15 15 36 36 36 37 37 37 14 14 38 38 16 16 39 39 40 40 6 6 41 41 17 17 43 43 18 18 46 46 1 1 1 1 1 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 19 19 19 19 21 21 21 21 24 24 24 24 11 11 15 15 15 14 14 22 22 8 8 8 8 8 8 10 10 10 10 10 10 12 12 12 12 12 12 12 12 19 19 19 19 20 20 20 20 20 20 23 23 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 17 17 17 17 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 21 21 21 21 24 24 24 24 24 24 23 23 23 23 22 22 22 22 25 25 25 25 3 8 16 34 35 10 17 21 44 9 11 26 9 11 26 14 29 30 14 29 30 4 6 4 6 4 5 4 5 23 41 23 41 7 42 7 42 6 42 19 45 13 27 28 13 27 28 13 27 28 1 3 1 3 1 3 31 32 33 31 32 33 31 32 33 2 17 2 17 2 17 21 38 21 38 18 36 37 18 36 37 18 36 37 24 39 40 24 39 40 24 39 40 22 43 22 43 25 46 25 46 25 46 7 45 7 45 2 44 2 44 47 48 47 48 4.7537 -177.8268 -171.6552 67.6708 -50.4326 -178.6076 0.5796 -0.5337 179.5237 -52.7754 73.9723 -171.0671 158.2587 -74.9936 39.967 -63.2577 173.9888 59.3529 87.6726 -35.081 -149.7168 140.959 -42.0734 -8.5085 168.459 141.0779 -36.0608 -32.9435 149.9178 -175.6213 1.1957 -0.7973 176.0197 176.6139 -4.1514 1.422 -179.3433 -1.4035 179.4049 0.8659 -178.4244 -58.0173 67.3676 -178.4911 175.8357 -58.7793 55.3619 60.665 -173.9501 -59.8088 54.0353 -128.5467 -178.5498 -1.1317 -62.3723 115.0457 60.4741 -179.3645 -60.397 -64.9976 55.1638 174.1312 179.6533 -60.1854 58.7821 106.5283 -72.424 -131.9286 49.119 -15.4614 165.5863 -0.4005 179.7785 178.6098 -1.2112 64.4029 -59.2925 -174.105 -176.4193 59.8853 -54.9272 -56.0031 -179.6986 65.489 60.2799 -62.9013 -178.7613 -176.1225 60.6963 -55.1637 -59.9087 176.9101 61.0502 0.0737 179.7244 179.8891 -0.4601 -117.3631 61.721 6.1854 -174.7305 122.2866 -58.6293 -0.0173 179.2186 -176.4023 2.8336 0.2824 -179.7876 -179.3732 0.5568 179.5782 -0.8611 0.5168 -179.9224 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 713 A 688 A 1084 713 2413.6151860324 48 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= 688 RedAO= T EigKep= 1.60D-06 NBF= 688 NBsUse= 688 1.00D-06 EigRej= -1.00D+00 NBFU= 688 Berny optimization. local minimum Step number 18 out of a maximum of 258 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00123 0.00254 0.00398 0.00485 0.00556 0.00633 0.00748 0.00842 0.00933 0.01304 0.01566 0.01750 0.01781 0.02012 0.02105 0.02267 0.02288 0.02369 0.02435 0.02500 0.02588 0.02619 0.02648 0.02808 0.02972 0.03065 0.03075 0.03299 0.03745 0.03847 0.04111 0.04404 0.04827 0.04872 0.04995 0.05067 0.05277 0.05365 0.05473 0.05503 0.05548 0.05630 0.05868 0.05979 0.06856 0.08018 0.08499 0.08534 0.09461 0.10309 0.11376 0.12352 0.12440 0.12902 0.13565 0.13746 0.15139 0.15959 0.15977 0.15987 0.15998 0.16000 0.16000 0.16002 0.16010 0.16038 0.16067 0.16254 0.19813 0.20336 0.21625 0.21908 0.22042 0.22194 0.22260 0.22500 0.22905 0.23256 0.23386 0.23601 0.24440 0.24548 0.24974 0.25063 0.25945 0.26579 0.29274 0.29493 0.30077 0.30688 0.31496 0.32195 0.33083 0.33657 0.34259 0.34333 0.34351 0.34419 0.34531 0.34578 0.34640 0.34708 0.34749 0.34778 0.34793 0.34934 0.35034 0.35118 0.35316 0.35609 0.35823 0.36147 0.36195 0.36251 0.36335 0.36368 0.36400 0.36830 0.37055 0.39924 0.40626 0.44272 0.44638 0.46055 0.46928 0.47375 0.48576 0.51038 0.52465 0.53183 0.54852 0.56105 0.60071 0.60854 0.66478 0.69678 1.02784 1.05577 -2.26200714e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 2.53350 2.74637 2.59158 2.57118 2.27628 2.29361 2.80178 2.79867 2.60163 2.69452 2.63186 2.60482 2.46785 2.61526 2.89091 2.91333 2.06003 2.89033 2.06376 2.06395 2.81947 2.05566 2.05881 2.06587 2.06415 2.06829 2.57286 2.86670 2.06359 2.06260 2.91401 2.06858 2.07164 2.70826 2.03703 2.83950 2.06446 2.07200 2.57990 2.03254 2.03657 2.57033 2.03813 2.03453 2.03869 2.51556 2.05983 2.04913 2.05261 2.04206 1.87169 2.04230 2.12092 1.99592 2.26798 2.15589 1.85664 1.84270 1.97455 1.94321 1.87174 1.94669 1.89206 1.82719 1.97139 1.91718 1.86395 1.94360 1.92473 1.83653 2.00458 1.86057 1.88860 1.91812 1.90249 1.88585 2.17913 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0.00005 0.00006 -0.00009 -0.00018 -0.00015 -0.00010 -0.00019 -0.00016 0.00004 0.00002 0.00007 0.00004 -0.00004 -0.00001 0.00009 0.00012 0.00000 0.00012 -0.00011 0.00001 0.00003 -0.00006 0.00013 0.00005 -0.00010 -0.00001 0.00002 0.00003 0.00002 0.00005 0.00003 0.00007 0.00010 0.00008 0.00005 0.00008 0.00006 0.00034 0.00033 0.00030 0.00029 0.00032 0.00031 -0.00004 -0.00004 -0.00004 -0.00008 -0.00008 -0.00008 -0.00004 -0.00004 -0.00004 0.00002 0.00024 0.00009 0.00031 0.00007 0.00029 -0.00008 -0.00005 -0.00029 -0.00026 -0.00004 -0.00007 -0.00004 -0.00004 -0.00006 -0.00004 -0.00003 -0.00005 -0.00003 -0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00001 -0.00002 -0.00002 -0.00002 0.00016 0.00002 0.00013 -0.00002 0.00011 0.00009 0.00013 0.00011 0.00012 0.00011 0.00006 0.00005 -0.00008 -0.00009 -0.00019 -0.00007 -0.00005 0.00007 -0.00002 -0.00003 -0.00001 -0.00001 2.53349 2.74638 2.59158 2.57116 2.27627 2.29361 2.80180 2.79867 2.60163 2.69451 2.63187 2.60482 2.46784 2.61527 2.89088 2.91334 2.06003 2.89034 2.06377 2.06397 2.81947 2.05566 2.05881 2.06587 2.06415 2.06830 2.57287 2.86669 2.06359 2.06260 2.91402 2.06858 2.07165 2.70827 2.03703 2.83949 2.06446 2.07201 2.57991 2.03254 2.03657 2.57033 2.03813 2.03453 2.03870 2.51557 2.05984 2.04913 2.05262 2.04205 1.87171 2.04225 2.12092 1.99596 2.26796 2.15591 1.85663 1.84271 1.97454 1.94318 1.87177 1.94668 1.89207 1.82720 1.97142 1.91720 1.86395 1.94359 1.92471 1.83651 2.00456 1.86060 1.88859 1.91818 1.90246 1.88582 2.17914 1.91949 2.18341 2.17609 2.08566 2.02061 1.95181 1.93137 1.94031 1.88284 1.87844 1.87607 2.03563 1.91547 2.33146 1.87117 1.88127 1.89353 1.95836 1.95757 1.89925 1.98088 1.90232 1.87837 1.91445 1.91872 1.86527 1.85826 2.18179 2.24300 1.97110 1.91255 1.88980 1.91573 1.90832 1.86304 1.83865 2.12724 2.31566 1.95344 2.11158 2.21810 1.85425 2.22544 2.20349 1.92508 2.02556 2.33253 1.93303 2.11904 2.23099 2.18034 2.02466 2.07807 2.12558 2.11660 2.04094 0.08098 -3.10990 -3.02860 1.14291 -0.91099 -3.10408 0.00470 -0.00463 3.13258 -0.91390 1.29471 -2.99925 2.77147 -1.30311 0.68612 -1.09259 3.06163 1.03695 1.54362 -0.58534 -2.61002 2.46872 -0.71698 -0.14236 2.95512 2.48682 -0.61310 -0.56503 2.61824 -3.07729 0.01014 -0.01365 3.07378 3.09361 -0.05845 0.02369 -3.12836 -0.02303 3.12981 0.01384 -3.11225 -1.02615 1.15529 3.13823 3.05029 -1.05146 0.93148 1.04750 -3.05425 -1.07131 0.91001 -2.28102 3.13382 -0.05721 -1.10685 1.98530 1.02813 3.12772 -1.07201 -1.13891 0.96068 3.04414 3.11221 -1.07139 1.01207 1.82562 -1.27333 -2.36012 0.82412 -0.29639 2.88784 -0.00298 -3.12822 3.09811 -0.02713 1.11065 -1.02844 -3.04529 -3.11030 1.03379 -0.98306 -0.96613 -3.10522 1.16111 1.09843 -1.04306 -3.06893 -3.05238 1.08931 -0.93655 -1.00619 3.13550 1.10964 0.00014 3.13736 3.12462 -0.02134 -2.05364 1.07150 0.08608 -3.07196 2.12425 -1.03380 0.00031 3.12515 -3.07871 0.04613 0.00278 -3.13336 -3.13451 0.01253 3.13615 -0.01747 0.01147 3.14104 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000002 0.000866 0.000224 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.122005e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 2 2 3 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 13 13 13 14 15 15 15 16 16 16 17 17 18 18 18 19 19 20 21 21 22 23 24 24 25 25 11 15 14 22 11 12 8 10 12 12 19 20 20 23 9 11 26 13 27 28 14 29 30 31 32 33 17 16 34 35 18 36 37 21 38 24 39 40 23 41 42 22 43 44 45 25 46 47 48 1.3407 1.4533 1.3714 1.3606 1.2046 1.2137 1.4826 1.481 1.3767 1.4259 1.3927 1.3784 1.3059 1.3839 1.5298 1.5417 1.0901 1.5295 1.0921 1.0922 1.492 1.0878 1.0895 1.0932 1.0923 1.0945 1.3615 1.517 1.092 1.0915 1.542 1.0946 1.0963 1.4332 1.078 1.5026 1.0925 1.0965 1.3652 1.0756 1.0777 1.3602 1.0785 1.0766 1.0788 1.3312 1.09 1.0844 1.0862 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 11 14 8 8 10 12 12 19 20 5 5 5 9 9 11 8 8 8 13 13 27 5 5 5 14 14 29 1 1 3 4 4 5 9 9 9 31 31 32 2 2 10 1 1 1 16 16 34 15 15 15 18 18 36 14 14 21 16 16 16 24 24 39 6 6 23 6 6 7 17 17 22 2 2 21 7 7 19 18 18 25 24 24 47 1 2 5 5 5 6 6 6 7 8 8 8 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106.7448 105.3464 121.8815 132.678 111.9242 120.984 127.0886 106.2404 127.509 126.2501 110.2995 116.0557 133.6442 110.7557 121.4116 127.8258 124.9238 116.0046 119.0651 121.7865 121.2723 116.9378 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 15 15 11 11 11 22 22 14 14 10 10 10 12 12 12 8 8 8 12 12 12 8 8 10 10 19 19 20 20 12 12 20 20 12 12 19 19 23 23 20 20 5 5 5 11 11 11 26 26 26 5 5 9 9 26 26 8 8 8 27 27 27 28 28 28 5 5 29 29 30 30 2 2 10 10 1 1 1 34 34 34 35 35 35 15 15 15 36 36 36 37 37 37 14 14 38 38 16 16 39 39 40 40 6 6 41 41 17 17 43 43 18 18 46 1 1 1 1 1 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 19 19 19 19 21 21 21 21 24 24 24 11 11 15 15 15 14 14 22 22 8 8 8 8 8 8 10 10 10 10 10 10 12 12 12 12 12 12 12 12 19 19 19 19 20 20 20 20 20 20 23 23 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 17 17 17 17 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 21 21 21 21 24 24 24 24 24 24 23 23 23 23 22 22 22 22 25 25 25 3 8 16 34 35 10 17 21 44 9 11 26 9 11 26 14 29 30 14 29 30 4 6 4 6 4 5 4 5 23 41 23 41 7 42 7 42 6 42 19 45 13 27 28 13 27 28 13 27 28 1 3 1 3 1 3 31 32 33 31 32 33 31 32 33 2 17 2 17 2 17 21 38 21 38 18 36 37 18 36 37 18 36 37 24 39 40 24 39 40 24 39 40 22 43 22 43 25 46 25 46 25 46 7 45 7 45 2 44 2 44 47 48 47 4.6309 -178.1926 -173.4923 65.5173 -52.1618 -177.8585 0.2711 -0.2732 179.4805 -52.3674 74.1789 -171.848 158.7886 -74.6651 39.308 -62.5958 175.4288 59.4218 88.4486 -33.5268 -149.5337 141.4447 -41.0808 -8.1605 169.3139 142.4867 -35.1272 -32.3791 150.007 -176.316 0.5737 -0.7758 176.1139 177.2492 -3.3455 1.3498 -179.2448 -1.3138 179.3253 0.7917 -178.3206 -58.7953 66.1904 179.8056 174.7643 -60.25 53.3651 60.0141 -175.0001 -61.385 52.1201 -130.7119 179.5372 -3.2947 -63.4365 113.7315 58.91 179.2076 -61.4193 -65.2499 55.0477 174.4208 178.3186 -61.3839 57.9893 104.5996 -72.9699 -135.2299 47.2006 -16.9859 165.4445 -0.1662 -179.2312 177.5255 -1.5395 63.6382 -58.9216 -174.4799 -178.2046 59.2356 -56.3228 -55.3534 -177.9131 66.5285 62.9356 -59.7626 -175.8364 -174.8889 62.4129 -53.6609 -57.6493 179.6525 63.5787 -0.0013 179.7567 179.02 -1.222 -117.6712 61.3873 4.9248 -176.0167 121.7032 -59.2383 0.0145 179.0553 -176.3924 2.6484 0.1702 -179.5239 -179.5917 0.7141 179.6897 -0.9991 0.6578 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0618129892 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 322.2102999999998 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5.472146 6.360942 4.570432 5.865661 5.891581 5.179197 5.595311 6.449356 5.913175 2.402948 1.730327 0.000000 4.301489 3.204975 4.854311 2.392327 2.069664 3.793979 5.951412 3.389757 3.932755 1.087930 4.088745 2.472638 4.172892 2.122138 5.355436 6.023265 2.908841 6.784706 4.550594 4.874549 4.148767 4.224359 5.783583 7.821237 8.081778 4.137504 3.763870 4.977971 0.000000 4.310660 2.493409 4.055012 3.698329 2.079334 4.351847 6.539357 2.731480 2.612396 1.090327 3.573178 3.239257 2.912011 2.117972 5.435651 6.449007 3.425104 7.146309 4.759103 5.616492 4.276159 3.804934 6.098266 7.905517 7.934219 3.656450 2.199041 3.657042 1.744815 0.000000 5.103947 4.587282 4.849544 4.662666 2.723076 4.173850 6.027453 2.827944 2.185346 3.004116 4.269235 3.762582 1.090753 4.285211 6.466956 7.390023 5.532571 7.626190 3.834334 5.531039 6.437232 5.906554 5.132919 8.229470 7.919999 3.151484 2.571205 3.072933 3.449678 2.382090 0.000000 5.785452 5.109985 4.903928 6.178885 4.003862 5.457604 7.114047 3.478490 2.159885 4.266794 4.687091 5.181266 1.089313 5.230012 7.043179 8.149770 6.528467 8.317229 4.943780 6.757718 7.155315 6.359651 6.110303 8.631886 8.108820 3.734230 2.480636 2.488049 4.941966 3.483023 1.757386 0.000000 5.039373 5.564399 4.759640 5.362317 3.368713 4.117804 5.507598 2.810411 2.171725 4.198645 4.207491 4.235389 1.091553 5.317067 6.398543 7.272127 6.457850 7.189225 3.355213 5.330360 7.299933 6.779163 4.420838 7.560595 7.003718 2.576239 3.076173 2.492414 4.801826 3.801649 1.760366 1.754180 0.000000 2.061780 3.894450 2.821412 4.492673 4.304653 5.034941 6.268244 4.064938 5.136237 4.514137 2.704483 4.389272 6.496114 3.569091 1.092500 2.161790 2.959497 3.499216 6.068201 5.252227 2.941393 3.544547 6.712117 4.028625 4.716009 4.552775 5.074177 5.311392 5.166822 5.278317 6.676712 7.279977 6.857034 0.000000 2.074080 4.925776 2.561330 5.354972 4.773233 5.130567 5.969764 4.042739 5.042073 5.380052 2.602967 4.913180 6.420818 4.746137 1.091922 2.160840 4.497924 2.792845 5.879792 5.248427 4.522592 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6.355763 5.338591 7.377859 9.296500 5.187871 5.156379 4.486416 4.424266 6.230008 6.409349 3.194061 5.003834 6.271814 3.303685 7.535834 8.160630 8.215076 2.242883 1.076627 9.270046 7.986915 8.325667 6.205149 4.269348 5.422941 5.210649 4.531647 6.503939 6.666899 7.294091 4.129671 5.267836 6.300222 6.510518 4.339623 7.565049 8.382350 8.018634 8.092593 2.742487 0.000000 5.681887 8.450995 6.951601 5.457421 5.181141 3.249102 2.153010 5.093028 5.935893 6.602731 5.945442 4.625687 5.649925 7.602685 6.801598 6.711245 8.098993 5.779750 2.198681 3.165679 9.226986 9.369246 1.078831 6.313524 5.853610 4.105464 6.940832 6.149881 6.769787 6.988296 5.703299 6.556601 4.806365 7.682004 7.053361 6.679671 7.733921 7.849103 4.715679 6.065954 2.756883 4.184467 9.973335 10.170007 0.000000 4.431752 7.983462 5.554456 7.075430 7.094670 6.387348 6.076703 6.475163 7.653567 8.011578 5.352437 6.739855 8.819000 7.573622 3.532069 2.882327 7.113538 2.209558 7.002244 5.820316 7.266628 7.792775 6.805174 1.090017 2.090450 6.168826 8.087561 7.398574 8.592490 8.765748 9.231951 9.668726 8.655717 4.346996 3.122261 3.854377 2.684318 6.950162 3.090045 2.546712 7.737426 5.525641 7.261376 8.278470 7.378813 0.000000 4.881948 8.409595 5.435198 7.787583 7.201502 6.478832 6.031604 6.210796 7.096863 8.327586 5.346775 7.093235 8.108748 8.163608 4.511561 4.474382 8.099132 3.502904 6.615074 6.134717 8.313376 8.486985 6.333954 2.113898 1.084352 5.658835 7.726780 6.573490 9.056090 8.860488 8.742010 8.837625 7.746819 5.471100 3.771342 5.455098 4.698566 8.130544 3.717975 4.127279 7.177105 6.268778 8.553129 8.869236 6.625359 2.432123 0.000000 3.720091 7.428224 4.643112 6.256915 5.653679 4.716503 4.304035 4.756248 5.768391 6.917204 4.210781 5.469706 6.621910 7.004797 3.868865 3.879160 7.089362 2.771987 4.772197 4.439947 7.578404 7.750090 4.507771 2.110221 1.086197 4.050359 6.525520 5.408227 7.578369 7.458782 7.164943 7.449687 6.188254 4.939154 3.446631 4.645528 4.514504 7.064204 2.439699 3.528642 5.366330 4.751214 7.997830 8.287152 4.860443 3.068740 1.850082 0.000000 C18H23N3O4 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 0 0 0 322.2102999999998 AuxInfo=1/0/N:25,13,24,9,18,16,21,17,23,19,15,22,10,20,14,8,11,12,7,6,5,3,4,2,1/CRV:1.3,3.3,7.3,8.3,9.3,10.3,12.3,14.3,15.3,17.3,18.3,19.2,22.1,23.1/rA:48OOO1O1NNN2CCCC3C3CC3CCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s8;s5;s1s3s8;s4s5s6;s9;s2s10;s1;s15;s14;s16;s6;s6s7;s17;s2s21;s7s19;s18;s24;s8;s9;s9;s10;s10;s13;s13;s13;s15;s15;s16;s16;s17;s18;s18;s19;s20;s21;s22;s23;s24;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2759151 0.2060746 0.1613484 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= 711 711 711 711 711 MxSgAt= 48 MxSgA2= 48. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2401.1443523827 48 48 48 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 -0.0615821606 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2355.0090139916 48 48 48 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 -0.0589899120 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2381.0878182008 48 48 48 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 -0.0593614300 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2394.2720984449 48 48 48 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 -0.0608422770 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2402.1987321505 48 48 48 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 -0.0616872841 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2401.6483616685 48 48 48 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 -0.0616936874 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2400.6898658975 48 48 48 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 -0.0616349576 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2400.5177846826 48 48 48 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 -0.0615898832 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2401.2060453949 48 48 48 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 -0.0616512773 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2399.9368210143 48 48 48 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 -0.0615318771 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2400.4389685103 48 48 48 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 -0.0615954713 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2400.4319808216 48 48 48 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 -0.0616037269 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2400.2469987087 48 48 48 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 -0.0615860110 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2400.0641305669 48 48 48 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 -0.0615735795 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2400.0233236581 48 48 48 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 -0.0615754977 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2399.9628338961 48 48 48 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 -0.0615751982 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2399.9151598118 48 48 48 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 -0.0615747474 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= 688 RedAO= T EigKep= 1.70D-06 NBF= 688 NBsUse= 688 1.00D-06 EigRej= -1.00D+00 NBFU= 688 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= 712 711 711 711 712 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1164.54981860696 -1164.73002207775 -0.180203470792 -1165.13283649958 -0.402814421836 -1165.22372850626 -0.090892006678 -1165.25766470274 -0.033936196476 -1165.25866973444 -0.001005031698 -1165.25882814354 -0.000158409106 -1165.25884322463 -0.000015081090 -1165.25884449701 -0.000001272375 -1165.25884470889 -0.000000211880 -1165.25884472779 -0.000000018900 -1165.25884472973 -0.000000001943 -1165.25884473012 -0.000000000391 -1165.25884473006 0.000000000063 -1165.25884473009 -0.000000000033 -1165.25884473003 0.000000000063 -1165.25884473 16 1.161162371622e+03 -7.544256565526e+03 2.804281976130e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323590392 LenY= 11323081310 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. 9.17141070e-01 1.56781951e-01 5.88951196e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.008447787 0.003264096 -0.007313151 -0.003821873 0.009538384 0.014954201 -0.008451065 -0.006888568 0.008088545 -0.004780812 -0.001730736 -0.015721200 0.001462229 0.003610366 0.000696559 -0.003336367 0.000121698 0.000567080 0.014421181 -0.004433992 -0.002379740 0.003723253 0.000241785 0.006864505 -0.002488898 -0.000395405 0.003846222 -0.007985240 0.005520143 -0.001951336 0.000971227 0.006291940 0.003088020 -0.000227904 0.001816403 0.004330345 0.000545636 0.003953391 0.001021791 0.008306578 0.007346492 -0.006334094 -0.003247782 -0.010977354 -0.002215806 -0.001163350 -0.000933168 -0.004262966 0.003729953 -0.002153626 -0.007465794 0.003149410 0.001666407 -0.000883317 -0.001901966 0.008152803 0.008872354 -0.003100453 -0.010448811 -0.012201769 -0.000259850 -0.005849467 -0.005277432 -0.011211742 -0.010990657 0.002922479 0.007574599 0.006200123 0.008767497 0.000757648 -0.002017693 -0.000821806 0.000870409 0.000781837 0.004073534 -0.000937250 -0.001353641 -0.001615455 -0.000647809 -0.001158621 -0.001538161 0.000201296 -0.001783383 0.000442731 0.001681739 -0.000900886 -0.001127542 -0.000803638 -0.001462246 0.000517394 -0.000173372 0.000292624 -0.001866834 -0.001281648 0.000785588 0.001675877 0.002006782 -0.000011485 0.000252917 -0.000819745 0.001728572 0.000471102 -0.000120363 0.001985356 0.001411262 -0.000412246 0.001518428 -0.000226625 -0.000355904 -0.001782090 -0.000098182 0.001062245 0.000690282 0.000137661 -0.000987255 0.001378889 0.000423207 0.001014193 -0.000625434 -0.001394614 -0.000588168 -0.000624996 -0.000717596 -0.001409426 0.000509887 0.000338519 -0.000255907 -0.000785084 -0.000272044 0.000252761 0.000542591 0.000509243 0.000484112 0.000408031 0.000371146 -0.000421242 -0.001707393 -0.000549573 0.000238459 -0.001343915 0.001562013 0.000289779 0.002012534 0.000028834 0.015721200 0.004459155 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1165.26226989215 -1165.26227483838 -0.000004946231 -1165.26227470000 0.000000138379 -1165.26227493368 -0.000000233674 -1165.26227493811 -0.000000004436 -1165.26227493943 -0.000000001319 -1165.26227493971 -0.000000000281 -1165.26227493954 0.000000000177 -1165.26227493968 -0.000000000140 -1165.26227494 9 1.160503809956e+03 -7.516470313760e+03 2.790850643800e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323590392 LenY= 11323081310 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) PT71946.600S Wed Jan 12 01:04:52 2022 9.46448457e-01 1.78702956e-01 5.75804651e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1165.2622749 4.495E-9 4.835E-6 -8.7855581,10.4074652,-1.6219071,-0.236695,5.7690342,10.1304747 C01 [X(C18H23N3O4)] -0.9779992 -0.0241075 0.5497152 0.000000468 0.000002851 0.000009517 -0.000004591 -0.000019700 -0.000002253 0.000002522 0.000006537 -0.000002546 0.000000477 0.000003186 -0.000006415 0.000004557 -0.000000568 -0.000005266 -0.000001887 -0.000007089 0.000003373 -0.000003709 -0.000004186 0.000005725 -0.000007894 0.000009429 0.000004631 0.000004280 -0.000000449 -0.000009601 0.000005061 -0.000008610 0.000005787 -0.000000577 -0.000012304 -0.000008234 -0.000000893 -0.000006220 0.000012335 -0.000003147 -0.000002792 -0.000000041 -0.000001999 0.000013984 -0.000011128 -0.000001036 -0.000004928 -0.000003032 -0.000001543 0.000005114 0.000005999 0.000001705 -0.000001214 -0.000000037 -0.000000727 -0.000000879 0.000001469 -0.000004277 0.000006964 -0.000010623 0.000001077 0.000004486 -0.000005376 0.000009147 -0.000011880 0.000003853 -0.000002958 0.000022899 0.000006780 0.000007029 -0.000001936 0.000005594 0.000000483 0.000002438 -0.000001159 -0.000002385 -0.000000296 0.000001454 0.000000682 -0.000001476 0.000002614 -0.000001366 0.000000565 0.000000339 0.000000146 -0.000000300 0.000001660 -0.000000711 0.000004707 -0.000000238 0.000000052 -0.000000160 -0.000000624 0.000001440 0.000002074 -0.000000582 -0.000001112 0.000001239 -0.000000260 0.000000875 0.000001194 -0.000000537 0.000000081 0.000001947 -0.000000778 -0.000000038 0.000000659 -0.000000124 -0.000000413 -0.000000946 -0.000001306 0.000000581 -0.000002397 -0.000000132 -0.000004747 0.000000877 -0.000003117 0.000002064 0.000000222 0.000001169 -0.000000406 -0.000001425 -0.000001345 0.000001011 -0.000001577 0.000002518 0.000001355 0.000000171 -0.000000223 0.000001618 0.000000666 -0.000002156 -0.000001140 -0.000001320 -0.000002155 0.000000268 0.000000990 0.000000398 0.000001047 -0.000000976 0.000001047 -0.000000941 0.000000022 0.000001811 0.000000470 0.000000410 0.000001212 322.2102999999998 AuxInfo=1/0/N:25,13,24,9,18,16,21,17,23,19,15,22,10,20,14,8,11,12,7,6,5,3,4,2,1/CRV:1.3,3.3,7.3,8.3,9.3,10.3,12.3,14.3,15.3,17.3,18.3,19.2,22.1,23.1/rA:48OOO1O1NNN2CCCC3C3CC3CCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s8;s5;s1s3s8;s4s5s6;s9;s2s10;s1;s15;s14;s16;s6;s6s7;s17;s2s21;s7s19;s18;s24;s8;s9;s9;s10;s10;s13;s13;s13;s15;s15;s16;s16;s17;s18;s18;s19;s20;s21;s22;s23;s24;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-FUENTIDUENYA PAULAPLA Optimization pefurazoate CONF55 gas EM64L-G16RevC.01 138 C1[X(C18H23N3O4)] 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 0 0 0 322.2102999999998 AuxInfo=1/0/N:25,13,24,9,18,16,21,17,23,19,15,22,10,20,14,8,11,12,7,6,5,3,4,2,1/CRV:1.3,3.3,7.3,8.3,9.3,10.3,12.3,14.3,15.3,17.3,18.3,19.2,22.1,23.1/rA:48OOO1O1NNN2CCCC3C3CC3CCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s8;s5;s1s3s8;s4s5s6;s9;s2s10;s1;s15;s14;s16;s6;s6s7;s17;s2s21;s7s19;s18;s24;s8;s9;s9;s10;s10;s13;s13;s13;s15;s15;s16;s16;s17;s18;s18;s19;s20;s21;s22;s23;s24;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization pefurazoate CONF55 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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: "/home/paulapla/almacen/ADAMA/censo_results/pefurazoate/gas/CONF55/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 R47 R48 R49 1 1 2 2 3 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 13 13 13 14 15 15 15 16 16 16 17 17 18 18 18 19 19 20 21 21 22 23 24 24 25 25 11 15 14 22 11 12 8 10 12 12 19 20 20 23 9 11 26 13 27 28 14 29 30 31 32 33 17 16 34 35 18 36 37 21 38 24 39 40 23 41 42 22 43 44 45 25 46 47 48 1.3407 1.4533 1.3714 1.3606 1.2046 1.2137 1.4826 1.481 1.3767 1.4259 1.3927 1.3784 1.3059 1.3839 1.5298 1.5417 1.0901 1.5295 1.0921 1.0922 1.492 1.0878 1.0895 1.0932 1.0923 1.0945 1.3615 1.517 1.092 1.0915 1.542 1.0946 1.0963 1.4332 1.078 1.5026 1.0925 1.0965 1.3652 1.0756 1.0777 1.3602 1.0785 1.0766 1.0788 1.3312 1.09 1.0844 1.0862 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 11 14 8 8 10 12 12 19 20 5 5 5 9 9 11 8 8 8 13 13 27 5 5 5 14 14 29 1 1 3 4 4 5 9 9 9 31 31 32 2 2 10 1 1 1 16 16 34 15 15 15 18 18 36 14 14 21 16 16 16 24 24 39 6 6 23 6 6 7 17 17 22 2 2 21 7 7 19 18 18 25 24 24 47 1 2 5 5 5 6 6 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 15 22 10 12 12 19 20 20 23 9 11 26 11 26 26 13 27 28 27 28 28 14 29 30 29 30 30 3 8 8 5 6 6 31 32 33 32 33 33 10 17 17 16 34 35 34 35 35 18 36 37 36 37 37 21 38 38 24 39 40 39 40 40 23 41 41 7 42 42 22 43 43 21 44 44 19 45 45 25 46 46 47 48 48 117.0012 107.24 117.0152 121.5198 114.358 129.9459 123.5234 106.3774 105.5787 113.1333 111.3377 107.2429 111.5371 108.4069 104.69 112.9523 109.8463 106.7965 111.3601 110.279 105.2255 114.8538 106.6027 108.2089 109.9001 109.0048 108.0514 124.8547 109.9798 125.0999 124.6807 119.4987 115.7732 111.8297 110.6588 111.1711 107.8793 107.6274 107.4915 116.6345 109.749 133.581 107.2102 107.7889 108.4921 112.2056 112.1604 108.8186 113.4943 108.9957 107.6225 109.6896 109.9355 106.8729 106.4704 125.007 128.515 112.9359 109.5802 108.2785 109.7634 109.3381 106.7448 105.3464 121.8815 132.678 111.9242 120.984 127.0886 106.2404 127.509 126.2501 110.2995 116.0557 133.6442 110.7557 121.4116 127.8258 124.9238 116.0046 119.0651 121.7865 121.2723 116.9378 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 15 15 11 11 11 22 22 14 14 10 10 10 12 12 12 8 8 8 12 12 12 8 8 10 10 19 19 20 20 12 12 20 20 12 12 19 19 23 23 20 20 5 5 5 11 11 11 26 26 26 5 5 9 9 26 26 8 8 8 27 27 27 28 28 28 5 5 29 29 30 30 2 2 10 10 1 1 1 34 34 34 35 35 35 15 15 15 36 36 36 37 37 37 14 14 38 38 16 16 39 39 40 40 6 6 41 41 17 17 43 43 18 18 46 46 1 1 1 1 1 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 19 19 19 19 21 21 21 21 24 24 24 24 11 11 15 15 15 14 14 22 22 8 8 8 8 8 8 10 10 10 10 10 10 12 12 12 12 12 12 12 12 19 19 19 19 20 20 20 20 20 20 23 23 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 17 17 17 17 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 21 21 21 21 24 24 24 24 24 24 23 23 23 23 22 22 22 22 25 25 25 25 3 8 16 34 35 10 17 21 44 9 11 26 9 11 26 14 29 30 14 29 30 4 6 4 6 4 5 4 5 23 41 23 41 7 42 7 42 6 42 19 45 13 27 28 13 27 28 13 27 28 1 3 1 3 1 3 31 32 33 31 32 33 31 32 33 2 17 2 17 2 17 21 38 21 38 18 36 37 18 36 37 18 36 37 24 39 40 24 39 40 24 39 40 22 43 22 43 25 46 25 46 25 46 7 45 7 45 2 44 2 44 47 48 47 48 4.6309 -178.1926 -173.4923 65.5173 -52.1618 -177.8585 0.2711 -0.2732 179.4805 -52.3674 74.1789 -171.848 158.7886 -74.6651 39.308 -62.5958 175.4288 59.4218 88.4486 -33.5268 -149.5337 141.4447 -41.0808 -8.1605 169.3139 142.4867 -35.1272 -32.3791 150.007 -176.316 0.5737 -0.7758 176.1139 177.2492 -3.3455 1.3498 -179.2448 -1.3138 179.3253 0.7917 -178.3206 -58.7953 66.1904 179.8056 174.7643 -60.25 53.3651 60.0141 -175.0001 -61.385 52.1201 -130.7119 179.5372 -3.2947 -63.4365 113.7315 58.91 179.2076 -61.4193 -65.2499 55.0477 174.4208 178.3186 -61.3839 57.9893 104.5996 -72.9699 -135.2299 47.2006 -16.9859 165.4445 -0.1662 -179.2312 177.5255 -1.5395 63.6382 -58.9216 -174.4799 -178.2046 59.2356 -56.3228 -55.3534 -177.9131 66.5285 62.9356 -59.7626 -175.8364 -174.8889 62.4129 -53.6609 -57.6493 179.6525 63.5787 -0.0013 179.7567 179.02 -1.222 -117.6712 61.3873 4.9248 -176.0167 121.7032 -59.2383 0.0145 179.0553 -176.3924 2.6484 0.1702 -179.5239 -179.5917 0.7141 179.6897 -0.9991 0.6578 179.969 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00134 0.00198 0.00221 0.00250 0.00337 0.00408 0.00518 0.00550 0.00583 0.00737 0.00859 0.01096 0.01156 0.01229 0.01484 0.01644 0.01897 0.02067 0.02197 0.02394 0.02536 0.02927 0.03121 0.03127 0.03744 0.03846 0.03900 0.03963 0.03965 0.04210 0.04466 0.04528 0.04569 0.04619 0.04644 0.04804 0.05003 0.05109 0.05345 0.05531 0.05794 0.05916 0.06025 0.06085 0.06264 0.07198 0.07222 0.07455 0.07927 0.08986 0.09090 0.09482 0.09928 0.09992 0.10430 0.10600 0.10608 0.10656 0.11152 0.11288 0.11417 0.12093 0.12179 0.13264 0.13290 0.13477 0.14347 0.15804 0.15992 0.16214 0.16770 0.18265 0.19809 0.19901 0.20039 0.21007 0.21335 0.21501 0.21780 0.22239 0.22665 0.23474 0.23550 0.24219 0.24459 0.26029 0.27007 0.27924 0.28652 0.29252 0.30561 0.30912 0.31232 0.31559 0.32182 0.32467 0.32659 0.32762 0.32840 0.32881 0.32963 0.33357 0.33395 0.33442 0.33781 0.33892 0.34007 0.34163 0.34335 0.34374 0.34707 0.35098 0.35254 0.35402 0.35638 0.35658 0.36848 0.37058 0.37176 0.37438 0.37605 0.37702 0.37955 0.39351 0.42911 0.43169 0.43978 0.44451 0.45829 0.46252 0.46625 0.49644 0.54150 0.58083 0.62380 0.64855 0.82615 0.86752 Angle between quadratic step and forces= 69.20 degrees. 1 2 0.00024403 0.00000003 0.00000002 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 2.53350 2.74637 2.59158 2.57118 2.27628 2.29361 2.80178 2.79867 2.60163 2.69452 2.63186 2.60482 2.46785 2.61526 2.89091 2.91333 2.06003 2.89033 2.06376 2.06395 2.81947 2.05566 2.05881 2.06587 2.06415 2.06829 2.57286 2.86670 2.06359 2.06260 2.91401 2.06858 2.07164 2.70826 2.03703 2.83950 2.06446 2.07200 2.57990 2.03254 2.03657 2.57033 2.03813 2.03453 2.03869 2.51556 2.05983 2.04913 2.05261 2.04206 1.87169 2.04230 2.12092 1.99592 2.26798 2.15589 1.85664 1.84270 1.97455 1.94321 1.87174 1.94669 1.89206 1.82719 1.97139 1.91718 1.86395 1.94360 1.92473 1.83653 2.00458 1.86057 1.88860 1.91812 1.90249 1.88585 2.17913 1.91951 2.18341 2.17609 2.08565 2.02062 1.95180 1.93136 1.94030 1.88285 1.87845 1.87608 2.03566 1.91548 2.33143 1.87117 1.88127 1.89354 1.95836 1.95757 1.89924 1.98085 1.90233 1.87837 1.91444 1.91874 1.86528 1.85826 2.18178 2.24301 1.97110 1.91254 1.88982 1.91573 1.90831 1.86305 1.83864 2.12723 2.31567 1.95345 2.11157 2.21812 1.85424 2.22545 2.20348 1.92509 2.02555 2.33253 1.93305 2.11903 2.23098 2.18033 2.02466 2.07808 2.12558 2.11660 2.04095 0.08082 -3.11005 -3.02801 1.14349 -0.91040 -3.10422 0.00473 -0.00477 3.13252 -0.91398 1.29467 -2.99931 2.77138 -1.30315 0.68605 -1.09250 3.06181 1.03711 1.54372 -0.58515 -2.60986 2.46868 -0.71700 -0.14243 2.95509 2.48686 -0.61309 -0.56512 2.61812 -3.07729 0.01001 -0.01354 3.07377 3.09358 -0.05839 0.02356 -3.12841 -0.02293 3.12982 0.01382 -3.11228 -1.02617 1.15524 3.13820 3.05021 -1.05156 0.93140 1.04744 -3.05433 -1.07137 0.90967 -2.28135 3.13352 -0.05750 -1.10718 1.98499 1.02817 3.12776 -1.07197 -1.13883 0.96076 3.04422 3.11225 -1.07135 1.01210 1.82561 -1.27357 -2.36021 0.82381 -0.29646 2.88755 -0.00290 -3.12818 3.09840 -0.02687 1.11070 -1.02838 -3.04525 -3.11026 1.03386 -0.98302 -0.96610 -3.10517 1.16114 1.09843 -1.04305 -3.06892 -3.05239 1.08931 -0.93656 -1.00617 3.13553 1.10966 -0.00002 3.13735 3.12449 -0.02133 -2.05375 1.07141 0.08595 -3.07207 2.12412 -1.03390 0.00025 3.12511 -3.07863 0.04622 0.00297 -3.13328 -3.13447 0.01246 3.13618 -0.01744 0.01148 3.14105 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 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0.00002 -0.00001 0.00001 -0.00000 0.00001 0.00001 -0.00002 0.00002 0.00002 -0.00000 -0.00001 0.00001 0.00002 -0.00001 0.00000 -0.00002 -0.00001 -0.00002 0.00002 -0.00001 0.00006 -0.00002 -0.00003 0.00001 -0.00000 -0.00001 -0.00001 -0.00000 0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00002 -0.00000 -0.00003 -0.00003 0.00005 0.00001 -0.00000 -0.00002 -0.00000 0.00000 0.00001 0.00004 0.00001 -0.00002 -0.00001 -0.00002 -0.00002 0.00001 0.00002 -0.00003 0.00001 0.00002 -0.00003 -0.00002 0.00002 0.00001 0.00001 0.00002 -0.00002 -0.00000 0.00001 -0.00000 -0.00001 -0.00002 0.00003 0.00000 0.00003 -0.00003 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00006 0.00006 -0.00032 -0.00032 -0.00032 0.00025 -0.00004 0.00008 0.00003 0.00005 0.00006 0.00004 -0.00003 -0.00002 -0.00004 -0.00011 -0.00018 -0.00015 -0.00003 -0.00010 -0.00007 0.00013 0.00009 0.00006 0.00002 -0.00009 -0.00005 -0.00006 -0.00002 -0.00005 0.00008 -0.00008 0.00006 0.00006 0.00004 0.00009 0.00006 -0.00006 -0.00003 0.00000 0.00005 0.00000 0.00003 0.00003 0.00002 0.00005 0.00004 0.00003 0.00006 0.00005 0.00031 0.00031 0.00031 0.00031 0.00031 0.00031 -0.00005 -0.00004 -0.00004 -0.00009 -0.00008 -0.00008 -0.00006 -0.00006 -0.00005 -0.00007 0.00030 -0.00002 0.00036 -0.00003 0.00034 -0.00002 -0.00009 -0.00038 -0.00045 -0.00020 -0.00023 -0.00021 -0.00020 -0.00023 -0.00021 -0.00018 -0.00021 -0.00019 -0.00016 -0.00016 -0.00016 -0.00012 -0.00012 -0.00012 -0.00016 -0.00015 -0.00015 0.00007 -0.00004 0.00014 0.00003 0.00028 0.00025 0.00029 0.00026 0.00030 0.00027 0.00005 0.00000 -0.00011 -0.00016 -0.00009 -0.00003 0.00002 0.00008 -0.00004 -0.00006 -0.00001 -0.00003 -0.00002 0.00001 0.00003 -0.00006 -0.00001 0.00001 0.00000 -0.00000 -0.00002 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00003 0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00000 -0.00000 0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00002 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 -0.00002 0.00003 0.00002 -0.00001 0.00001 -0.00000 0.00001 0.00001 -0.00002 0.00002 0.00002 -0.00000 -0.00001 0.00001 0.00002 -0.00001 0.00000 -0.00002 -0.00001 -0.00002 0.00002 -0.00001 0.00006 -0.00002 -0.00003 0.00001 -0.00000 -0.00001 -0.00001 -0.00000 0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00002 -0.00000 -0.00003 -0.00003 0.00005 0.00001 -0.00000 -0.00002 -0.00000 0.00000 0.00001 0.00004 0.00001 -0.00002 -0.00001 -0.00002 -0.00002 0.00001 0.00002 -0.00003 0.00001 0.00002 -0.00003 -0.00002 0.00002 0.00001 0.00001 0.00002 -0.00002 -0.00000 0.00001 -0.00000 -0.00001 -0.00002 0.00003 0.00000 0.00003 -0.00003 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00006 0.00006 -0.00032 -0.00032 -0.00032 0.00025 -0.00004 0.00008 0.00003 0.00005 0.00006 0.00004 -0.00003 -0.00002 -0.00004 -0.00011 -0.00018 -0.00015 -0.00003 -0.00010 -0.00007 0.00013 0.00009 0.00006 0.00002 -0.00009 -0.00005 -0.00006 -0.00002 -0.00005 0.00008 -0.00008 0.00006 0.00006 0.00004 0.00009 0.00006 -0.00006 -0.00003 0.00000 0.00005 0.00000 0.00003 0.00003 0.00002 0.00005 0.00004 0.00003 0.00006 0.00005 0.00031 0.00031 0.00031 0.00031 0.00031 0.00031 -0.00005 -0.00004 -0.00004 -0.00009 -0.00008 -0.00008 -0.00006 -0.00006 -0.00005 -0.00007 0.00030 -0.00002 0.00036 -0.00003 0.00034 -0.00002 -0.00009 -0.00038 -0.00045 -0.00020 -0.00023 -0.00021 -0.00020 -0.00023 -0.00021 -0.00018 -0.00021 -0.00019 -0.00016 -0.00016 -0.00016 -0.00012 -0.00012 -0.00012 -0.00016 -0.00015 -0.00015 0.00007 -0.00004 0.00014 0.00003 0.00028 0.00025 0.00029 0.00026 0.00030 0.00027 0.00005 0.00000 -0.00011 -0.00016 -0.00009 -0.00003 0.00002 0.00008 -0.00004 -0.00006 -0.00001 -0.00003 2.53348 2.74638 2.59160 2.57112 2.27628 2.29362 2.80178 2.79867 2.60161 2.69452 2.63185 2.60482 2.46785 2.61526 2.89087 2.91335 2.06003 2.89033 2.06376 2.06396 2.81946 2.05566 2.05880 2.06588 2.06415 2.06830 2.57287 2.86668 2.06359 2.06260 2.91402 2.06858 2.07165 2.70826 2.03703 2.83949 2.06445 2.07201 2.57991 2.03254 2.03657 2.57034 2.03812 2.03453 2.03870 2.51557 2.05984 2.04913 2.05262 2.04204 1.87171 2.04228 2.12095 1.99594 2.26797 2.15590 1.85664 1.84271 1.97456 1.94319 1.87176 1.94670 1.89205 1.82717 1.97140 1.91720 1.86395 1.94360 1.92471 1.83652 2.00456 1.86059 1.88859 1.91818 1.90247 1.88582 2.17914 1.91951 2.18339 2.17608 2.08564 2.02063 1.95182 1.93136 1.94030 1.88284 1.87843 1.87608 2.03562 1.91545 2.33148 1.87118 1.88127 1.89353 1.95835 1.95757 1.89925 1.98089 1.90235 1.87835 1.91444 1.91872 1.86527 1.85827 2.18180 2.24298 1.97111 1.91255 1.88979 1.91572 1.90833 1.86306 1.83865 2.12725 2.31565 1.95344 2.11158 2.21811 1.85424 2.22543 2.20351 1.92509 2.02558 2.33250 1.93304 2.11904 2.23098 2.18032 2.02468 2.07807 2.12558 2.11660 2.04095 0.08088 -3.10999 -3.02833 1.14317 -0.91072 -3.10397 0.00469 -0.00469 3.13256 -0.91393 1.29472 -2.99927 2.77136 -1.30317 0.68602 -1.09261 3.06163 1.03696 1.54369 -0.58526 -2.60993 2.46881 -0.71691 -0.14237 2.95511 2.48677 -0.61314 -0.56518 2.61810 -3.07735 0.01010 -0.01362 3.07382 3.09365 -0.05835 0.02365 -3.12835 -0.02299 3.12978 0.01382 -3.11223 -1.02617 1.15528 3.13823 3.05023 -1.05151 0.93144 1.04747 -3.05427 -1.07132 0.90998 -2.28104 3.13383 -0.05719 -1.10687 1.98530 1.02812 3.12772 -1.07201 -1.13892 0.96068 3.04414 3.11218 -1.07141 1.01205 1.82553 -1.27326 -2.36023 0.82416 -0.29650 2.88789 -0.00292 -3.12826 3.09803 -0.02732 1.11050 -1.02860 -3.04546 -3.11046 1.03363 -0.98322 -0.96628 -3.10538 1.16095 1.09827 -1.04321 -3.06908 -3.05251 1.08919 -0.93668 -1.00633 3.13538 1.10950 0.00005 3.13730 3.12463 -0.02130 -2.05347 1.07166 0.08625 -3.07181 2.12442 -1.03363 0.00030 3.12511 -3.07874 0.04606 0.00288 -3.13332 -3.13445 0.01254 3.13614 -0.01750 0.01147 3.14102 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000002 0.001480 0.000244 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.192576e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 2 2 3 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 13 13 13 14 15 15 15 16 16 16 17 17 18 18 18 19 19 20 21 21 22 23 24 24 25 25 11 15 14 22 11 12 8 10 12 12 19 20 20 23 9 11 26 13 27 28 14 29 30 31 32 33 17 16 34 35 18 36 37 21 38 24 39 40 23 41 42 22 43 44 45 25 46 47 48 1.3407 1.4533 1.3714 1.3606 1.2046 1.2137 1.4826 1.481 1.3767 1.4259 1.3927 1.3784 1.3059 1.3839 1.5298 1.5417 1.0901 1.5295 1.0921 1.0922 1.492 1.0878 1.0895 1.0932 1.0923 1.0945 1.3615 1.517 1.092 1.0915 1.542 1.0946 1.0963 1.4332 1.078 1.5026 1.0925 1.0965 1.3652 1.0756 1.0777 1.3602 1.0785 1.0766 1.0788 1.3312 1.09 1.0844 1.0862 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 11 14 8 8 10 12 12 19 20 5 5 5 9 9 11 8 8 8 13 13 27 5 5 5 14 14 29 1 1 3 4 4 5 9 9 9 31 31 32 2 2 10 1 1 1 16 16 34 15 15 15 18 18 36 14 14 21 16 16 16 24 24 39 6 6 23 6 6 7 17 17 22 2 2 21 7 7 19 18 18 25 24 24 47 1 2 5 5 5 6 6 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 15 22 10 12 12 19 20 20 23 9 11 26 11 26 26 13 27 28 27 28 28 14 29 30 29 30 30 3 8 8 5 6 6 31 32 33 32 33 33 10 17 17 16 34 35 34 35 35 18 36 37 36 37 37 21 38 38 24 39 40 39 40 40 23 41 41 7 42 42 22 43 43 21 44 44 19 45 45 25 46 46 47 48 48 117.0012 107.24 117.0152 121.5198 114.358 129.9459 123.5234 106.3774 105.5787 113.1333 111.3377 107.2429 111.5371 108.4069 104.69 112.9523 109.8463 106.7965 111.3601 110.279 105.2255 114.8538 106.6027 108.2089 109.9001 109.0048 108.0514 124.8547 109.9798 125.0999 124.6807 119.4987 115.7732 111.8297 110.6588 111.1711 107.8793 107.6274 107.4915 116.6345 109.749 133.581 107.2102 107.7889 108.4921 112.2056 112.1604 108.8186 113.4943 108.9957 107.6225 109.6896 109.9355 106.8729 106.4704 125.007 128.515 112.9359 109.5802 108.2785 109.7634 109.3381 106.7448 105.3464 121.8815 132.678 111.9242 120.984 127.0886 106.2404 127.509 126.2501 110.2995 116.0557 133.6442 110.7557 121.4116 127.8258 124.9238 116.0046 119.0651 121.7865 121.2723 116.9378 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 15 15 11 11 11 22 22 14 14 10 10 10 12 12 12 8 8 8 12 12 12 8 8 10 10 19 19 20 20 12 12 20 20 12 12 19 19 23 23 20 20 5 5 5 11 11 11 26 26 26 5 5 9 9 26 26 8 8 8 27 27 27 28 28 28 5 5 29 29 30 30 2 2 10 10 1 1 1 34 34 34 35 35 35 15 15 15 36 36 36 37 37 37 14 14 38 38 16 16 39 39 40 40 6 6 41 41 17 17 43 43 18 18 46 1 1 1 1 1 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 19 19 19 19 21 21 21 21 24 24 24 11 11 15 15 15 14 14 22 22 8 8 8 8 8 8 10 10 10 10 10 10 12 12 12 12 12 12 12 12 19 19 19 19 20 20 20 20 20 20 23 23 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 17 17 17 17 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 21 21 21 21 24 24 24 24 24 24 23 23 23 23 22 22 22 22 25 25 25 3 8 16 34 35 10 17 21 44 9 11 26 9 11 26 14 29 30 14 29 30 4 6 4 6 4 5 4 5 23 41 23 41 7 42 7 42 6 42 19 45 13 27 28 13 27 28 13 27 28 1 3 1 3 1 3 31 32 33 31 32 33 31 32 33 2 17 2 17 2 17 21 38 21 38 18 36 37 18 36 37 18 36 37 24 39 40 24 39 40 24 39 40 22 43 22 43 25 46 25 46 25 46 7 45 7 45 2 44 2 44 47 48 47 4.6309 -178.1926 -173.4923 65.5173 -52.1618 -177.8585 0.2711 -0.2732 179.4805 -52.3674 74.1789 -171.848 158.7886 -74.6651 39.308 -62.5958 175.4288 59.4218 88.4486 -33.5268 -149.5337 141.4447 -41.0808 -8.1605 169.3139 142.4867 -35.1272 -32.3791 150.007 -176.316 0.5737 -0.7758 176.1139 177.2492 -3.3455 1.3498 -179.2448 -1.3138 179.3253 0.7917 -178.3206 -58.7953 66.1904 179.8056 174.7643 -60.25 53.3651 60.0141 -175.0001 -61.385 52.1201 -130.7119 179.5372 -3.2947 -63.4365 113.7315 58.91 179.2076 -61.4193 -65.2499 55.0477 174.4208 178.3186 -61.3839 57.9893 104.5996 -72.9699 -135.2299 47.2006 -16.9859 165.4445 -0.1662 -179.2312 177.5255 -1.5395 63.6382 -58.9216 -174.4799 -178.2046 59.2356 -56.3228 -55.3534 -177.9131 66.5285 62.9356 -59.7626 -175.8364 -174.8889 62.4129 -53.6609 -57.6493 179.6525 63.5787 -0.0013 179.7567 179.02 -1.222 -117.6712 61.3873 4.9248 -176.0167 121.7032 -59.2383 0.0145 179.0553 -176.3924 2.6484 0.1702 -179.5239 -179.5917 0.7141 179.6897 -0.9991 0.6578 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 713 A 688 A 688 1084 713 92 92 2399.9151598118 48 48 48 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 -0.0615747474 0.000000 3.944251 0.000000 2.257031 3.182747 0.000000 3.449489 4.615787 5.088374 0.000000 2.793861 3.404115 3.513923 2.295662 0.000000 3.224749 5.611239 4.859375 2.282671 2.373941 0.000000 4.545197 7.685766 6.364745 4.094469 4.562922 2.224798 0.000000 2.363594 3.521740 2.441984 3.556135 1.482640 2.912487 4.760638 0.000000 3.709278 3.572038 2.830725 4.801353 2.514100 4.219116 6.030193 1.529802 0.000000 3.603542 2.437490 3.899950 2.706108 1.480993 3.697680 5.913113 2.527119 3.008445 0.000000 1.340670 3.247230 1.204557 3.986687 2.497670 3.664431 5.247115 1.541666 2.539412 3.185608 0.000000 2.874582 4.398040 4.353586 1.213725 1.376724 1.425878 3.577516 2.495562 3.780712 2.402198 3.191249 0.000000 4.911188 4.666932 4.346528 5.205649 3.031509 4.425803 6.158976 2.550403 1.529497 3.536146 3.912867 4.164012 0.000000 3.358538 1.371404 3.447936 3.285679 2.505362 4.558515 6.655771 3.109401 3.638672 1.491997 3.024371 3.236396 4.586401 0.000000 1.453315 4.484416 2.707839 4.452817 4.159029 4.490096 5.471954 3.730078 4.920401 4.721814 2.383006 4.146562 6.244181 4.077213 0.000000 2.391236 5.694731 4.176694 4.507014 4.888133 4.553142 5.044153 4.727755 6.097405 5.559471 3.642886 4.435710 7.271275 5.031127 1.516991 0.000000 3.381743 2.235231 3.917903 3.334915 3.365027 4.927817 6.821633 3.990210 4.793301 2.623066 3.509499 3.638754 5.830039 1.361498 3.683389 4.402098 0.000000 2.957390 6.771518 4.799806 4.972111 5.297903 4.337273 4.173451 4.997245 6.395371 6.286682 4.157134 4.705493 7.410456 6.064938 2.558170 1.542029 5.650311 0.000000 4.082563 6.344713 5.316610 3.543809 3.005101 1.392721 2.262357 3.166058 4.136302 4.406446 4.215503 2.553995 3.980618 5.459452 5.411276 5.595149 6.051483 5.139837 0.000000 3.640738 6.607633 5.616157 2.853263 3.617419 1.378412 1.305930 4.049612 5.449917 4.855915 4.445451 2.470646 5.747379 5.500480 4.598875 4.212105 5.578054 3.702005 2.218623 0.000000 4.000126 2.232792 3.958887 4.738577 4.498392 6.157051 7.977376 4.783154 5.367795 3.720846 3.975991 4.942875 6.577363 2.239201 3.894016 4.789223 1.433151 6.185847 7.221998 6.772172 0.000000 4.274760 1.360609 3.517203 5.308173 4.465661 6.456034 8.398678 4.509132 4.710123 3.591911 3.807012 5.257222 5.937314 2.199555 4.365944 5.546365 2.234786 6.819141 7.323808 7.271707 1.360158 0.000000 4.766355 7.546441 6.200905 4.402923 4.264757 2.193154 1.383939 4.313108 5.333251 5.682692 5.122348 3.595431 5.207200 6.631964 5.913770 5.816681 7.066840 5.024127 1.365225 2.142778 8.220784 8.428834 0.000000 3.682996 7.446853 4.960663 6.285077 6.214000 5.391952 5.076378 5.581680 6.794349 7.242179 4.604804 5.846404 7.878066 6.966853 3.092621 2.538024 6.646439 1.502597 5.937054 4.861586 6.967093 7.431366 5.738044 0.000000 3.987253 7.702366 4.887641 6.741496 6.290648 5.465006 5.062366 5.422507 6.461421 7.443008 4.605002 6.082519 7.457309 7.327936 3.724563 3.585992 7.241888 2.513968 5.703204 5.083152 7.581849 7.837156 5.450185 1.331179 0.000000 2.586944 4.600851 3.037008 3.815728 2.084413 2.469802 3.974193 1.090120 2.140521 3.418653 2.101776 2.636036 2.774988 4.109059 3.965555 4.753224 4.864424 4.675921 2.394372 3.508056 5.710436 5.531900 3.403565 5.182715 4.863227 0.000000 4.007027 2.737561 2.807797 5.018781 2.819378 4.906424 6.864927 2.160407 1.092095 2.754270 2.780901 4.181315 2.179177 3.116339 5.064248 6.347679 4.350365 6.881208 5.026372 6.140389 4.751344 3.911396 6.271397 7.316736 7.105072 3.046488 0.000000 3.923462 4.168453 2.640543 5.644650 3.420251 4.820986 6.377227 2.121049 1.092197 4.009420 2.678612 4.579632 2.165694 4.422935 4.976167 6.225505 5.469914 6.418969 4.618199 5.929649 5.860448 5.132194 5.655833 6.572517 6.077842 2.433464 1.735528 0.000000 4.302426 3.234997 4.922217 2.362031 2.072997 3.804227 5.977733 3.413807 3.968757 1.087807 4.122522 2.459207 4.226983 2.124679 5.384460 6.000098 2.914259 6.717796 4.598189 4.878751 4.170939 4.262293 5.829238 7.821765 8.112542 4.149434 3.771323 5.008064 0.000000 4.336742 2.491561 4.130750 3.704275 2.094916 4.390716 6.600581 2.765756 2.649284 1.089473 3.618799 3.254230 2.956224 2.114635 5.479510 6.460726 3.429106 7.141539 4.824826 5.659229 4.284587 3.819199 6.168080 7.977327 8.042317 3.688099 2.207362 3.689396 1.762030 0.000000 5.113482 4.587863 4.867408 4.676570 2.723113 4.193805 6.076584 2.819894 2.185862 3.030012 4.274486 3.769215 1.093213 4.303747 6.493996 7.414531 5.558485 7.627393 3.871102 5.565171 6.456733 5.922197 5.180940 8.282207 7.995836 3.143817 2.578099 3.084656 3.495572 2.420113 0.000000 5.820035 5.081515 4.918553 6.213420 4.025068 5.516967 7.211896 3.495078 2.170557 4.289712 4.704868 5.215953 1.092301 5.238847 7.081620 8.203212 6.543433 8.379982 5.019395 6.836422 7.152994 6.343834 6.204169 8.756826 8.269732 3.772714 2.497253 2.520109 4.982491 3.506936 1.766764 0.000000 5.082348 5.563146 4.758068 5.431299 3.414098 4.196026 5.617156 2.829778 2.178633 4.255558 4.222322 4.297533 1.094494 5.356382 6.447468 7.348635 6.506202 7.257706 3.438926 5.428391 7.325301 6.787080 4.519398 7.659402 7.116451 2.611731 3.088143 2.507598 4.871495 3.857409 1.765702 1.763434 0.000000 2.067441 3.882287 2.780463 4.598764 4.342689 5.097114 6.325826 4.067983 5.113781 4.554136 2.686553 4.463030 6.498394 3.599759 1.092007 2.178503 3.007711 3.514884 6.104987 5.328081 2.936349 3.506516 6.748322 4.074937 4.757384 4.552568 5.022787 5.251547 5.205453 5.299230 6.679786 7.267649 6.869836 0.000000 2.075982 4.971178 2.562324 5.403481 4.796298 5.126239 5.937027 4.048220 5.050289 5.429588 2.603982 4.939047 6.433336 4.805566 1.091481 2.177546 4.558529 2.804539 5.844136 5.243964 4.568626 4.819016 6.274655 2.765323 3.172136 4.183685 5.238817 4.866140 6.205715 6.052095 6.852149 7.188996 6.578312 1.775602 0.000000 2.611559 5.549547 4.618469 3.759334 4.600389 4.213344 4.841180 4.779738 6.217752 5.161786 3.911909 3.947471 7.285921 4.678294 2.140217 1.094645 3.922909 2.171069 5.426376 3.834226 4.526756 5.450364 5.705203 3.471347 4.499367 4.879435 6.422564 6.528979 5.422831 6.157389 7.266031 8.260595 7.411159 2.499743 3.066841 0.000000 3.331615 6.257213 4.798963 5.438919 5.881667 5.640341 6.035048 5.695075 6.993529 6.420607 4.475544 5.469035 8.242069 5.707629 2.123677 1.096267 4.911836 2.175415 6.687974 5.240840 5.043998 5.880964 6.865852 2.776267 3.977853 5.776535 7.157309 7.061649 6.858164 7.315613 8.409183 9.134807 8.359407 2.461110 2.526343 1.759733 0.000000 3.491511 3.270215 4.578826 2.776431 3.535206 4.625431 6.367493 4.370217 5.397184 3.015059 3.964026 3.387098 6.326620 2.167842 3.760494 4.101586 1.077950 5.314635 5.884396 5.077184 2.267142 3.285347 6.783151 6.484246 7.202095 5.086881 5.115707 6.112039 3.006874 3.988981 5.967224 7.142391 6.889493 3.223211 4.772379 3.391637 4.623704 0.000000 2.627753 6.529533 4.583388 4.354089 4.571958 3.358373 3.163628 4.295138 5.721809 5.720035 3.751348 3.928688 6.590432 5.746077 2.804890 2.168052 5.537123 1.092464 4.070423 2.743683 6.263798 6.794642 3.939709 2.135744 2.636414 3.829177 6.322318 5.803368 6.131440 6.537980 6.782424 7.593355 6.355499 3.815525 3.126173 2.514688 3.074118 5.211887 0.000000 3.896734 7.608625 5.853233 5.315810 6.021884 4.786508 4.267065 5.900355 7.349491 6.990172 5.157964 5.229638 8.284297 6.793304 3.480265 2.154217 6.257403 1.096457 5.635110 3.878205 6.850264 7.620038 5.339253 2.133343 3.217706 5.546984 7.841964 7.436463 7.287440 7.909931 8.418745 9.289434 8.095583 4.315920 3.817002 2.440965 2.509469 5.759375 1.756676 0.000000 4.473922 6.135415 5.285249 3.957865 2.885541 2.163073 3.320187 2.960141 3.557627 4.181792 4.282897 2.881941 3.089232 5.384458 5.886392 6.298546 6.193489 5.967190 1.075573 3.242409 7.326007 7.244170 2.238635 6.673016 6.334499 2.288914 4.476228 4.089294 4.436680 4.361437 2.974336 4.078061 2.484785 6.490615 6.262293 6.161960 7.390257 6.178148 4.923690 6.562293 0.000000 3.635306 6.617532 5.804550 2.699450 3.990520 2.142652 2.136440 4.543972 6.026591 5.029094 4.666467 2.734232 6.484732 5.443468 4.333263 3.679095 5.259376 3.334188 3.243128 1.077705 6.429977 7.114858 3.197728 4.690600 5.189886 4.186021 6.586219 6.530841 4.972859 5.960645 6.258213 7.575337 6.290467 4.980733 5.104864 3.111970 4.623699 4.603024 2.608449 3.319446 4.217513 0.000000 4.592878 3.271898 4.662264 5.435779 5.453865 6.909763 8.581092 5.712781 6.366706 4.747475 4.751060 5.752427 7.619545 3.286426 4.161538 4.874588 2.258197 6.370788 8.043965 7.367930 1.078530 2.179020 8.953641 7.116225 7.862334 6.578523 5.773482 6.788414 5.117515 5.354595 7.518457 8.202617 8.336099 3.105056 4.805910 4.623409 4.897693 2.761199 6.619961 6.946435 8.235557 6.900194 0.000000 5.031911 2.072981 3.860152 6.355763 5.338591 7.377859 9.296500 5.187871 5.156379 4.486416 4.424266 6.230008 6.409349 3.194061 5.003834 6.271814 3.303685 7.535834 8.160630 8.215076 2.242883 1.076627 9.270046 7.986915 8.325667 6.205149 4.269348 5.422941 5.210649 4.531647 6.503939 6.666899 7.294091 4.129671 5.267836 6.300222 6.510518 4.339623 7.565049 8.382350 8.018634 8.092593 2.742487 0.000000 5.681887 8.450995 6.951601 5.457421 5.181141 3.249102 2.153010 5.093028 5.935893 6.602731 5.945442 4.625687 5.649925 7.602685 6.801598 6.711245 8.098993 5.779750 2.198681 3.165679 9.226986 9.369246 1.078831 6.313524 5.853610 4.105464 6.940832 6.149881 6.769787 6.988296 5.703299 6.556601 4.806365 7.682004 7.053361 6.679671 7.733921 7.849103 4.715679 6.065954 2.756883 4.184467 9.973335 10.170007 0.000000 4.431752 7.983462 5.554456 7.075430 7.094670 6.387348 6.076703 6.475163 7.653567 8.011578 5.352437 6.739855 8.819000 7.573622 3.532069 2.882327 7.113538 2.209558 7.002244 5.820316 7.266628 7.792775 6.805174 1.090017 2.090450 6.168826 8.087561 7.398574 8.592490 8.765748 9.231951 9.668726 8.655717 4.346996 3.122261 3.854377 2.684318 6.950162 3.090045 2.546712 7.737426 5.525641 7.261376 8.278470 7.378813 0.000000 4.881948 8.409595 5.435198 7.787583 7.201502 6.478832 6.031604 6.210796 7.096863 8.327586 5.346775 7.093235 8.108748 8.163608 4.511561 4.474382 8.099132 3.502904 6.615074 6.134717 8.313376 8.486985 6.333954 2.113898 1.084352 5.658835 7.726780 6.573490 9.056090 8.860488 8.742010 8.837625 7.746819 5.471100 3.771342 5.455098 4.698566 8.130544 3.717975 4.127279 7.177105 6.268778 8.553129 8.869236 6.625359 2.432123 0.000000 3.720091 7.428224 4.643112 6.256915 5.653679 4.716503 4.304035 4.756248 5.768391 6.917204 4.210781 5.469706 6.621910 7.004797 3.868865 3.879160 7.089362 2.771987 4.772197 4.439947 7.578404 7.750090 4.507771 2.110221 1.086197 4.050359 6.525520 5.408227 7.578369 7.458782 7.164943 7.449687 6.188254 4.939154 3.446631 4.645528 4.514504 7.064204 2.439699 3.528642 5.366330 4.751214 7.997830 8.287152 4.860443 3.068740 1.850082 0.000000 C18H23N3O4 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 0 0 0 322.2102999999998 AuxInfo=1/0/N:25,13,24,9,18,16,21,17,23,19,15,22,10,20,14,8,11,12,7,6,5,3,4,2,1/CRV:1.3,3.3,7.3,8.3,9.3,10.3,12.3,14.3,15.3,17.3,18.3,19.2,22.1,23.1/rA:48OOO1O1NNN2CCCC3C3CC3CCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s8;s5;s1s3s8;s4s5s6;s9;s2s10;s1;s15;s14;s16;s6;s6s7;s17;s2s21;s7s19;s18;s24;s8;s9;s9;s10;s10;s13;s13;s13;s15;s15;s16;s16;s17;s18;s18;s19;s20;s21;s22;s23;s24;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2759151 0.2060746 0.1613484 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= 688 RedAO= T EigKep= 1.70D-06 NBF= 688 NBsUse= 688 1.00D-06 EigRej= -1.00D+00 NBFU= 688 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= 712 712 712 712 712 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1165.26227493958 -1165.26227493949 0.000000000095 -1165.26227494 2 1.160503809408e+03 -7.516470312481e+03 2.790850643069e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323590392 LenY= 11323081310 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= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 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. 14851 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 11324620800 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= 144 IRICut= 360 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 144 NMatS0= 144 NMatT0= 0 NMatD0= 144 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 79.18% of shell-pairs survive, threshold= 0.20 IRatSp=79. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 5.48D-14 1.00D-09 XBig12= 2.05D+02 3.88D+00. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 5.48D-14 1.00D-09 XBig12= 5.56D+01 1.03D+00. 144 vectors produced by pass 2 Test12= 5.48D-14 1.00D-09 XBig12= 5.37D-01 8.52D-02. 144 vectors produced by pass 3 Test12= 5.48D-14 1.00D-09 XBig12= 2.75D-03 5.12D-03. 144 vectors produced by pass 4 Test12= 5.48D-14 1.00D-09 XBig12= 6.21D-06 2.90D-04. 125 vectors produced by pass 5 Test12= 5.48D-14 1.00D-09 XBig12= 9.35D-09 7.18D-06. 37 vectors produced by pass 6 Test12= 5.48D-14 1.00D-09 XBig12= 1.25D-11 2.73D-07. 3 vectors produced by pass 7 Test12= 5.48D-14 1.00D-09 XBig12= 1.57D-14 1.06D-08. InvSVY: IOpt=1 It= 1 EMax= 4.80D-14 Solved reduced A of dimension 885 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 233.81 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 252.301 15.242 232.851 7.065 -18.663 216.277 350.072 20.209 338.380 22.557 -36.530 365.345 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT51391.600S Wed Jan 12 02:52:06 2022 9.46448266e-01 1.78703028e-01 5.75804125e-01 2.52300887e+02 1.52417142e+01 2.32851112e+02 7.06474030e+00 -1.86634630e+01 2.16276961e+02 -4.3021 -0.3928 -0.0005 0.0003 0.0004 5.2469 13.9955 25.5751 31.7033 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.8786 25.5409 31.6949 38.6814 47.3053 61.2997 65.1603 76.6215 80.5498 83.0568 96.3057 103.2045 124.4401 136.2815 157.3703 182.6828 210.4807 216.8926 231.1199 246.2628 258.5875 259.4399 299.7836 335.1722 348.2371 372.5570 386.5510 435.8096 443.4749 465.5348 477.8417 514.7295 577.0316 595.7292 614.4546 636.1878 652.5491 652.9061 667.8523 719.7378 745.5324 752.6767 757.8824 777.1206 792.1930 799.7096 829.6782 846.6219 848.0607 874.2683 882.7996 884.5702 898.6199 905.7878 907.7733 915.5047 925.2402 936.6169 944.7992 950.5641 966.9244 982.0503 1006.5164 1022.7795 1029.8849 1035.8936 1054.9248 1070.2290 1086.8385 1089.9075 1094.8299 1103.7527 1124.8312 1146.1443 1150.1879 1162.7811 1166.1662 1203.9133 1223.7131 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AuxInfo=1/0/N:25,13,24,9,18,16,21,17,23,19,15,22,10,20,14,8,11,12,7,6,5,3,4,2,1/CRV:1.3,3.3,7.3,8.3,9.3,10.3,12.3,14.3,15.3,17.3,18.3,19.2,22.1,23.1/rA:48OOO1O1NNN2CCCC3C3CC3CCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s8;s5;s1s3s8;s4s5s6;s9;s2s10;s1;s15;s14;s16;s6;s6s7;s17;s2s21;s7s19;s18;s24;s8;s9;s9;s10;s10;s13;s13;s13;s15;s15;s16;s16;s17;s18;s18;s19;s20;s21;s22;s23;s24;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 12-Jan-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 138 C1[X(C18H23N3O4)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 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 0 0 0 322.2102999999998 AuxInfo=1/0/N:25,13,24,9,18,16,21,17,23,19,15,22,10,20,14,8,11,12,7,6,5,3,4,2,1/CRV:1.3,3.3,7.3,8.3,9.3,10.3,12.3,14.3,15.3,17.3,18.3,19.2,22.1,23.1/rA:48OOO1O1NNN2CCCC3C3CC3CCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s8;s5;s1s3s8;s4s5s6;s9;s2s10;s1;s15;s14;s16;s6;s6s7;s17;s2s21;s7s19;s18;s24;s8;s9;s9;s10;s10;s13;s13;s13;s15;s15;s16;s16;s17;s18;s18;s19;s20;s21;s22;s23;s24;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/pefurazoate/gas/CONF55/opt-b3 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read ou 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction pefurazoate CONF55 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 713 A 688 A 688 1084 713 92 92 2399.9151598118 48 48 48 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 -0.0615747474 0.000000 3.944251 0.000000 2.257031 3.182747 0.000000 3.449489 4.615787 5.088374 0.000000 2.793861 3.404115 3.513923 2.295662 0.000000 3.224749 5.611239 4.859375 2.282671 2.373941 0.000000 4.545197 7.685766 6.364745 4.094469 4.562922 2.224798 0.000000 2.363594 3.521740 2.441984 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3.116339 5.064248 6.347679 4.350365 6.881208 5.026372 6.140389 4.751344 3.911396 6.271397 7.316736 7.105072 3.046488 0.000000 3.923462 4.168453 2.640543 5.644650 3.420251 4.820986 6.377227 2.121049 1.092197 4.009420 2.678612 4.579632 2.165694 4.422935 4.976167 6.225505 5.469914 6.418969 4.618199 5.929649 5.860448 5.132194 5.655833 6.572517 6.077842 2.433464 1.735528 0.000000 4.302426 3.234997 4.922217 2.362031 2.072997 3.804227 5.977733 3.413807 3.968757 1.087807 4.122522 2.459207 4.226983 2.124679 5.384460 6.000098 2.914259 6.717796 4.598189 4.878751 4.170939 4.262293 5.829238 7.821765 8.112542 4.149434 3.771323 5.008064 0.000000 4.336742 2.491561 4.130750 3.704275 2.094916 4.390716 6.600581 2.765756 2.649284 1.089473 3.618799 3.254230 2.956224 2.114635 5.479510 6.460726 3.429106 7.141539 4.824826 5.659229 4.284587 3.819199 6.168080 7.977327 8.042317 3.688099 2.207362 3.689396 1.762030 0.000000 5.113482 4.587863 4.867408 4.676570 2.723113 4.193805 6.076584 2.819894 2.185862 3.030012 4.274486 3.769215 1.093213 4.303747 6.493996 7.414531 5.558485 7.627393 3.871102 5.565171 6.456733 5.922197 5.180940 8.282207 7.995836 3.143817 2.578099 3.084656 3.495572 2.420113 0.000000 5.820035 5.081515 4.918553 6.213420 4.025068 5.516967 7.211896 3.495078 2.170557 4.289712 4.704868 5.215953 1.092301 5.238847 7.081620 8.203212 6.543433 8.379982 5.019395 6.836422 7.152994 6.343834 6.204169 8.756826 8.269732 3.772714 2.497253 2.520109 4.982491 3.506936 1.766764 0.000000 5.082348 5.563146 4.758068 5.431299 3.414098 4.196026 5.617156 2.829778 2.178633 4.255558 4.222322 4.297533 1.094494 5.356382 6.447468 7.348635 6.506202 7.257706 3.438926 5.428391 7.325301 6.787080 4.519398 7.659402 7.116451 2.611731 3.088143 2.507598 4.871495 3.857409 1.765702 1.763434 0.000000 2.067441 3.882287 2.780463 4.598764 4.342689 5.097114 6.325826 4.067983 5.113781 4.554136 2.686553 4.463030 6.498394 3.599759 1.092007 2.178503 3.007711 3.514884 6.104987 5.328081 2.936349 3.506516 6.748322 4.074937 4.757384 4.552568 5.022787 5.251547 5.205453 5.299230 6.679786 7.267649 6.869836 0.000000 2.075982 4.971178 2.562324 5.403481 4.796298 5.126239 5.937027 4.048220 5.050289 5.429588 2.603982 4.939047 6.433336 4.805566 1.091481 2.177546 4.558529 2.804539 5.844136 5.243964 4.568626 4.819016 6.274655 2.765323 3.172136 4.183685 5.238817 4.866140 6.205715 6.052095 6.852149 7.188996 6.578312 1.775602 0.000000 2.611559 5.549547 4.618469 3.759334 4.600389 4.213344 4.841180 4.779738 6.217752 5.161786 3.911909 3.947471 7.285921 4.678294 2.140217 1.094645 3.922909 2.171069 5.426376 3.834226 4.526756 5.450364 5.705203 3.471347 4.499367 4.879435 6.422564 6.528979 5.422831 6.157389 7.266031 8.260595 7.411159 2.499743 3.066841 0.000000 3.331615 6.257213 4.798963 5.438919 5.881667 5.640341 6.035048 5.695075 6.993529 6.420607 4.475544 5.469035 8.242069 5.707629 2.123677 1.096267 4.911836 2.175415 6.687974 5.240840 5.043998 5.880964 6.865852 2.776267 3.977853 5.776535 7.157309 7.061649 6.858164 7.315613 8.409183 9.134807 8.359407 2.461110 2.526343 1.759733 0.000000 3.491511 3.270215 4.578826 2.776431 3.535206 4.625431 6.367493 4.370217 5.397184 3.015059 3.964026 3.387098 6.326620 2.167842 3.760494 4.101586 1.077950 5.314635 5.884396 5.077184 2.267142 3.285347 6.783151 6.484246 7.202095 5.086881 5.115707 6.112039 3.006874 3.988981 5.967224 7.142391 6.889493 3.223211 4.772379 3.391637 4.623704 0.000000 2.627753 6.529533 4.583388 4.354089 4.571958 3.358373 3.163628 4.295138 5.721809 5.720035 3.751348 3.928688 6.590432 5.746077 2.804890 2.168052 5.537123 1.092464 4.070423 2.743683 6.263798 6.794642 3.939709 2.135744 2.636414 3.829177 6.322318 5.803368 6.131440 6.537980 6.782424 7.593355 6.355499 3.815525 3.126173 2.514688 3.074118 5.211887 0.000000 3.896734 7.608625 5.853233 5.315810 6.021884 4.786508 4.267065 5.900355 7.349491 6.990172 5.157964 5.229638 8.284297 6.793304 3.480265 2.154217 6.257403 1.096457 5.635110 3.878205 6.850264 7.620038 5.339253 2.133343 3.217706 5.546984 7.841964 7.436463 7.287440 7.909931 8.418745 9.289434 8.095583 4.315920 3.817002 2.440965 2.509469 5.759375 1.756676 0.000000 4.473922 6.135415 5.285249 3.957865 2.885541 2.163073 3.320187 2.960141 3.557627 4.181792 4.282897 2.881941 3.089232 5.384458 5.886392 6.298546 6.193489 5.967190 1.075573 3.242409 7.326007 7.244170 2.238635 6.673016 6.334499 2.288914 4.476228 4.089294 4.436680 4.361437 2.974336 4.078061 2.484785 6.490615 6.262293 6.161960 7.390257 6.178148 4.923690 6.562293 0.000000 3.635306 6.617532 5.804550 2.699450 3.990520 2.142652 2.136440 4.543972 6.026591 5.029094 4.666467 2.734232 6.484732 5.443468 4.333263 3.679095 5.259376 3.334188 3.243128 1.077705 6.429977 7.114858 3.197728 4.690600 5.189886 4.186021 6.586219 6.530841 4.972859 5.960645 6.258213 7.575337 6.290467 4.980733 5.104864 3.111970 4.623699 4.603024 2.608449 3.319446 4.217513 0.000000 4.592878 3.271898 4.662264 5.435779 5.453865 6.909763 8.581092 5.712781 6.366706 4.747475 4.751060 5.752427 7.619545 3.286426 4.161538 4.874588 2.258197 6.370788 8.043965 7.367930 1.078530 2.179020 8.953641 7.116225 7.862334 6.578523 5.773482 6.788414 5.117515 5.354595 7.518457 8.202617 8.336099 3.105056 4.805910 4.623409 4.897693 2.761199 6.619961 6.946435 8.235557 6.900194 0.000000 5.031911 2.072981 3.860152 6.355763 5.338591 7.377859 9.296500 5.187871 5.156379 4.486416 4.424266 6.230008 6.409349 3.194061 5.003834 6.271814 3.303685 7.535834 8.160630 8.215076 2.242883 1.076627 9.270046 7.986915 8.325667 6.205149 4.269348 5.422941 5.210649 4.531647 6.503939 6.666899 7.294091 4.129671 5.267836 6.300222 6.510518 4.339623 7.565049 8.382350 8.018634 8.092593 2.742487 0.000000 5.681887 8.450995 6.951601 5.457421 5.181141 3.249102 2.153010 5.093028 5.935893 6.602731 5.945442 4.625687 5.649925 7.602685 6.801598 6.711245 8.098993 5.779750 2.198681 3.165679 9.226986 9.369246 1.078831 6.313524 5.853610 4.105464 6.940832 6.149881 6.769787 6.988296 5.703299 6.556601 4.806365 7.682004 7.053361 6.679671 7.733921 7.849103 4.715679 6.065954 2.756883 4.184467 9.973335 10.170007 0.000000 4.431752 7.983462 5.554456 7.075430 7.094670 6.387348 6.076703 6.475163 7.653567 8.011578 5.352437 6.739855 8.819000 7.573622 3.532069 2.882327 7.113538 2.209558 7.002244 5.820316 7.266628 7.792775 6.805174 1.090017 2.090450 6.168826 8.087561 7.398574 8.592490 8.765748 9.231951 9.668726 8.655717 4.346996 3.122261 3.854377 2.684318 6.950162 3.090045 2.546712 7.737426 5.525641 7.261376 8.278470 7.378813 0.000000 4.881948 8.409595 5.435198 7.787583 7.201502 6.478832 6.031604 6.210796 7.096863 8.327586 5.346775 7.093235 8.108748 8.163608 4.511561 4.474382 8.099132 3.502904 6.615074 6.134717 8.313376 8.486985 6.333954 2.113898 1.084352 5.658835 7.726780 6.573490 9.056090 8.860488 8.742010 8.837625 7.746819 5.471100 3.771342 5.455098 4.698566 8.130544 3.717975 4.127279 7.177105 6.268778 8.553129 8.869236 6.625359 2.432123 0.000000 3.720091 7.428224 4.643112 6.256915 5.653679 4.716503 4.304035 4.756248 5.768391 6.917204 4.210781 5.469706 6.621910 7.004797 3.868865 3.879160 7.089362 2.771987 4.772197 4.439947 7.578404 7.750090 4.507771 2.110221 1.086197 4.050359 6.525520 5.408227 7.578369 7.458782 7.164943 7.449687 6.188254 4.939154 3.446631 4.645528 4.514504 7.064204 2.439699 3.528642 5.366330 4.751214 7.997830 8.287152 4.860443 3.068740 1.850082 0.000000 C18H23N3O4 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 0 0 0 322.2102999999998 AuxInfo=1/0/N:25,13,24,9,18,16,21,17,23,19,15,22,10,20,14,8,11,12,7,6,5,3,4,2,1/CRV:1.3,3.3,7.3,8.3,9.3,10.3,12.3,14.3,15.3,17.3,18.3,19.2,22.1,23.1/rA:48OOO1O1NNN2CCCC3C3CC3CCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s8;s5;s1s3s8;s4s5s6;s9;s2s10;s1;s15;s14;s16;s6;s6s7;s17;s2s21;s7s19;s18;s24;s8;s9;s9;s10;s10;s13;s13;s13;s15;s15;s16;s16;s17;s18;s18;s19;s20;s21;s22;s23;s24;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2759151 0.2060746 0.1613484 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= 688 RedAO= T EigKep= 1.70D-06 NBF= 688 NBsUse= 688 1.00D-06 EigRej= -1.00D+00 NBFU= 688 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= 712 711 711 711 712 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1165.26227493951 -1165.26227494 1 1.160503809820e+03 -7.516470312027e+03 2.790850642204e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323590392 LenY= 11323081310 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. PT325.500S Wed Jan 12 02:52:53 2022 GINC-FUENTIDUENYA PAULAPLA 12-Jan-2022 0 Wavefunction pefurazoate CONF55 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1165.2622749 RMSD=1.775e-09 Dipole=-0.9779986,-0.0241078,0.549714 Quadrupole=-8.7855558,10.4074636,-1.6219078,-0.2366929,5.7690359,10.1304758 PG=C01 [X(C18H23N3O4)] 0 0.0475058991 -1.1076291368 0.1604581914 0 -3.630281698 0.3172140418 0.1318807708 0 -1.4096455822 -1.1421114672 1.8837428111 0 0.1811871883 1.3472427401 -2.2591926669 0 -0.4936848333 1.6225420069 -0.0823090565 0 1.8041416929 1.4696254786 -0.6586834298 0 3.9740617307 0.9889033028 -0.7590687239 0 -0.3483273986 0.9595887915 1.2358662866 0 -1.155995495 1.639582231 2.3429232923 0 -1.8726019435 1.8526846222 -0.5711465111 0 -0.6682979398 -0.5457674666 1.1450046034 0 0.4416076031 1.4560213674 -1.0787362113 0 -0.771705506 3.1059057515 2.5468324966 0 -2.6709818481 0.6136405049 -0.8022627192 0 -0.1673534432 -2.5236630813 -0.086134373 0 0.8562663797 -2.9600975556 -1.1171480271 0 -2.6385332099 -0.3600731481 -1.7533182606 0 2.313194798 -2.8375551938 -0.6270483637 0 2.4223498655 2.2078545807 0.3475516729 0 2.8048858672 0.7697818021 -1.2980187161 0 -3.6358172227 -1.3211712997 -1.3850312081 0 -4.2016203956 -0.8613000284 -0.2368091278 0 3.7483742779 1.8942353365 0.2630492367 0 2.6114871367 -3.7227336982 0.5499302395 0 2.9783463946 -3.2910346386 1.7545408139 0 0.7073736702 1.002103829 1.5042882178 0 -2.2240597565 1.5325597481 2.1417852224 0 -0.9780872819 1.0708188229 3.2582112386 0 -1.7839369336 2.4143874215 -1.498482204 0 -2.3910016561 2.4785915088 0.1544244001 0 -0.9121846687 3.6934510317 1.6356952869 0 -1.3793048276 3.5576245115 3.3341666333 0 0.2770837248 3.2019272824 2.8447235903 0 -1.1917774989 -2.6484542994 -0.4431525384 0 -0.0556161283 -3.0602885411 0.8577288555 0 0.7218140585 -2.3657297271 -2.0264870424 0 0.6373542953 -4.0010807852 -1.3821622764 0 -1.9671678352 -0.3788470791 -2.5964627042 0 2.5269055651 -1.7973666781 -0.3705094272 0 2.9787285733 -3.1012387299 -1.4575630887 0 1.8739152337 2.8963528842 0.9656518349 0 2.5846711435 0.1248128747 -2.1328650044 0 -3.8979885314 -2.2281693939 -1.9064204218 0 -4.9765756659 -1.2342045258 0.4108879548 0 4.5579943554 2.2749188426 0.8659351391 0 2.4974406308 -4.7938950546 0.3833653095 0 3.1767733062 -3.9765174697 2.570972054 0 3.1031477162 -2.231777089 1.9600192922 Gaussian 16 12-Jan-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 138 C1[X(C18H23N3O4)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 322.2102999999998 AuxInfo=1/0/N:25,13,24,9,18,16,21,17,23,19,15,22,10,20,14,8,11,12,7,6,5,3,4,2,1/CRV:1.3,3.3,7.3,8.3,9.3,10.3,12.3,14.3,15.3,17.3,18.3,19.2,22.1,23.1/rA:48OOO1O1NNN2CCCC3C3CC3CCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s8;s5;s1s3s8;s4s5s6;s9;s2s10;s1;s15;s14;s16;s6;s6s7;s17;s2s21;s7s19;s18;s24;s8;s9;s9;s10;s10;s13;s13;s13;s15;s15;s16;s16;s17;s18;s18;s19;s20;s21;s22;s23;s24;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/pefurazoate/gas/CONF55/opt-b3 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum pefurazoate CONF55 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 713 A 688 A 688 1084 713 92 92 2399.9151598118 48 48 48 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 -0.0615747474 0.000000 3.944251 0.000000 2.257031 3.182747 0.000000 3.449489 4.615787 5.088374 0.000000 2.793861 3.404115 3.513923 2.295662 0.000000 3.224749 5.611239 4.859375 2.282671 2.373941 0.000000 4.545197 7.685766 6.364745 4.094469 4.562922 2.224798 0.000000 2.363594 3.521740 2.441984 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6.821633 3.990210 4.793301 2.623066 3.509499 3.638754 5.830039 1.361498 3.683389 4.402098 0.000000 2.957390 6.771518 4.799806 4.972111 5.297903 4.337273 4.173451 4.997245 6.395371 6.286682 4.157134 4.705493 7.410456 6.064938 2.558170 1.542029 5.650311 0.000000 4.082563 6.344713 5.316610 3.543809 3.005101 1.392721 2.262357 3.166058 4.136302 4.406446 4.215503 2.553995 3.980618 5.459452 5.411276 5.595149 6.051483 5.139837 0.000000 3.640738 6.607633 5.616157 2.853263 3.617419 1.378412 1.305930 4.049612 5.449917 4.855915 4.445451 2.470646 5.747379 5.500480 4.598875 4.212105 5.578054 3.702005 2.218623 0.000000 4.000126 2.232792 3.958887 4.738577 4.498392 6.157051 7.977376 4.783154 5.367795 3.720846 3.975991 4.942875 6.577363 2.239201 3.894016 4.789223 1.433151 6.185847 7.221998 6.772172 0.000000 4.274760 1.360609 3.517203 5.308173 4.465661 6.456034 8.398678 4.509132 4.710123 3.591911 3.807012 5.257222 5.937314 2.199555 4.365944 5.546365 2.234786 6.819141 7.323808 7.271707 1.360158 0.000000 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4.274486 3.769215 1.093213 4.303747 6.493996 7.414531 5.558485 7.627393 3.871102 5.565171 6.456733 5.922197 5.180940 8.282207 7.995836 3.143817 2.578099 3.084656 3.495572 2.420113 0.000000 5.820035 5.081515 4.918553 6.213420 4.025068 5.516967 7.211896 3.495078 2.170557 4.289712 4.704868 5.215953 1.092301 5.238847 7.081620 8.203212 6.543433 8.379982 5.019395 6.836422 7.152994 6.343834 6.204169 8.756826 8.269732 3.772714 2.497253 2.520109 4.982491 3.506936 1.766764 0.000000 5.082348 5.563146 4.758068 5.431299 3.414098 4.196026 5.617156 2.829778 2.178633 4.255558 4.222322 4.297533 1.094494 5.356382 6.447468 7.348635 6.506202 7.257706 3.438926 5.428391 7.325301 6.787080 4.519398 7.659402 7.116451 2.611731 3.088143 2.507598 4.871495 3.857409 1.765702 1.763434 0.000000 2.067441 3.882287 2.780463 4.598764 4.342689 5.097114 6.325826 4.067983 5.113781 4.554136 2.686553 4.463030 6.498394 3.599759 1.092007 2.178503 3.007711 3.514884 6.104987 5.328081 2.936349 3.506516 6.748322 4.074937 4.757384 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9.134807 8.359407 2.461110 2.526343 1.759733 0.000000 3.491511 3.270215 4.578826 2.776431 3.535206 4.625431 6.367493 4.370217 5.397184 3.015059 3.964026 3.387098 6.326620 2.167842 3.760494 4.101586 1.077950 5.314635 5.884396 5.077184 2.267142 3.285347 6.783151 6.484246 7.202095 5.086881 5.115707 6.112039 3.006874 3.988981 5.967224 7.142391 6.889493 3.223211 4.772379 3.391637 4.623704 0.000000 2.627753 6.529533 4.583388 4.354089 4.571958 3.358373 3.163628 4.295138 5.721809 5.720035 3.751348 3.928688 6.590432 5.746077 2.804890 2.168052 5.537123 1.092464 4.070423 2.743683 6.263798 6.794642 3.939709 2.135744 2.636414 3.829177 6.322318 5.803368 6.131440 6.537980 6.782424 7.593355 6.355499 3.815525 3.126173 2.514688 3.074118 5.211887 0.000000 3.896734 7.608625 5.853233 5.315810 6.021884 4.786508 4.267065 5.900355 7.349491 6.990172 5.157964 5.229638 8.284297 6.793304 3.480265 2.154217 6.257403 1.096457 5.635110 3.878205 6.850264 7.620038 5.339253 2.133343 3.217706 5.546984 7.841964 7.436463 7.287440 7.909931 8.418745 9.289434 8.095583 4.315920 3.817002 2.440965 2.509469 5.759375 1.756676 0.000000 4.473922 6.135415 5.285249 3.957865 2.885541 2.163073 3.320187 2.960141 3.557627 4.181792 4.282897 2.881941 3.089232 5.384458 5.886392 6.298546 6.193489 5.967190 1.075573 3.242409 7.326007 7.244170 2.238635 6.673016 6.334499 2.288914 4.476228 4.089294 4.436680 4.361437 2.974336 4.078061 2.484785 6.490615 6.262293 6.161960 7.390257 6.178148 4.923690 6.562293 0.000000 3.635306 6.617532 5.804550 2.699450 3.990520 2.142652 2.136440 4.543972 6.026591 5.029094 4.666467 2.734232 6.484732 5.443468 4.333263 3.679095 5.259376 3.334188 3.243128 1.077705 6.429977 7.114858 3.197728 4.690600 5.189886 4.186021 6.586219 6.530841 4.972859 5.960645 6.258213 7.575337 6.290467 4.980733 5.104864 3.111970 4.623699 4.603024 2.608449 3.319446 4.217513 0.000000 4.592878 3.271898 4.662264 5.435779 5.453865 6.909763 8.581092 5.712781 6.366706 4.747475 4.751060 5.752427 7.619545 3.286426 4.161538 4.874588 2.258197 6.370788 8.043965 7.367930 1.078530 2.179020 8.953641 7.116225 7.862334 6.578523 5.773482 6.788414 5.117515 5.354595 7.518457 8.202617 8.336099 3.105056 4.805910 4.623409 4.897693 2.761199 6.619961 6.946435 8.235557 6.900194 0.000000 5.031911 2.072981 3.860152 6.355763 5.338591 7.377859 9.296500 5.187871 5.156379 4.486416 4.424266 6.230008 6.409349 3.194061 5.003834 6.271814 3.303685 7.535834 8.160630 8.215076 2.242883 1.076627 9.270046 7.986915 8.325667 6.205149 4.269348 5.422941 5.210649 4.531647 6.503939 6.666899 7.294091 4.129671 5.267836 6.300222 6.510518 4.339623 7.565049 8.382350 8.018634 8.092593 2.742487 0.000000 5.681887 8.450995 6.951601 5.457421 5.181141 3.249102 2.153010 5.093028 5.935893 6.602731 5.945442 4.625687 5.649925 7.602685 6.801598 6.711245 8.098993 5.779750 2.198681 3.165679 9.226986 9.369246 1.078831 6.313524 5.853610 4.105464 6.940832 6.149881 6.769787 6.988296 5.703299 6.556601 4.806365 7.682004 7.053361 6.679671 7.733921 7.849103 4.715679 6.065954 2.756883 4.184467 9.973335 10.170007 0.000000 4.431752 7.983462 5.554456 7.075430 7.094670 6.387348 6.076703 6.475163 7.653567 8.011578 5.352437 6.739855 8.819000 7.573622 3.532069 2.882327 7.113538 2.209558 7.002244 5.820316 7.266628 7.792775 6.805174 1.090017 2.090450 6.168826 8.087561 7.398574 8.592490 8.765748 9.231951 9.668726 8.655717 4.346996 3.122261 3.854377 2.684318 6.950162 3.090045 2.546712 7.737426 5.525641 7.261376 8.278470 7.378813 0.000000 4.881948 8.409595 5.435198 7.787583 7.201502 6.478832 6.031604 6.210796 7.096863 8.327586 5.346775 7.093235 8.108748 8.163608 4.511561 4.474382 8.099132 3.502904 6.615074 6.134717 8.313376 8.486985 6.333954 2.113898 1.084352 5.658835 7.726780 6.573490 9.056090 8.860488 8.742010 8.837625 7.746819 5.471100 3.771342 5.455098 4.698566 8.130544 3.717975 4.127279 7.177105 6.268778 8.553129 8.869236 6.625359 2.432123 0.000000 3.720091 7.428224 4.643112 6.256915 5.653679 4.716503 4.304035 4.756248 5.768391 6.917204 4.210781 5.469706 6.621910 7.004797 3.868865 3.879160 7.089362 2.771987 4.772197 4.439947 7.578404 7.750090 4.507771 2.110221 1.086197 4.050359 6.525520 5.408227 7.578369 7.458782 7.164943 7.449687 6.188254 4.939154 3.446631 4.645528 4.514504 7.064204 2.439699 3.528642 5.366330 4.751214 7.997830 8.287152 4.860443 3.068740 1.850082 0.000000 C18H23N3O4 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 0 0 0 322.2102999999998 AuxInfo=1/0/N:25,13,24,9,18,16,21,17,23,19,15,22,10,20,14,8,11,12,7,6,5,3,4,2,1/CRV:1.3,3.3,7.3,8.3,9.3,10.3,12.3,14.3,15.3,17.3,18.3,19.2,22.1,23.1/rA:48OOO1O1NNN2CCCC3C3CC3CCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s8;s5;s1s3s8;s4s5s6;s9;s2s10;s1;s15;s14;s16;s6;s6s7;s17;s2s21;s7s19;s18;s24;s8;s9;s9;s10;s10;s13;s13;s13;s15;s15;s16;s16;s17;s18;s18;s19;s20;s21;s22;s23;s24;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2759151 0.2060746 0.1613484 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= 688 RedAO= T EigKep= 1.70D-06 NBF= 688 NBsUse= 688 1.00D-06 EigRej= -1.00D+00 NBFU= 688 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= 712 711 711 711 712 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1165.26227493952 -1165.26227494 1 1.160503809820e+03 -7.516470312027e+03 2.790850642204e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323590392 LenY= 11323081310 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 4.6896 264.38 0.0262 0.000 92 93 0.69961 -1165.08993610 2 Singlet-A 4.9463 250.66 0.0237 0.000 89 93 0.15212 91 93 0.66961 3 Singlet-A 5.2027 238.31 0.0576 0.000 89 93 0.57290 89 94 -0.17960 89 97 0.14891 91 93 -0.17546 92 94 -0.16628 4 Singlet-A 5.4178 228.85 0.0352 0.000 88 93 0.25271 89 93 0.16177 92 94 0.53688 92 95 0.14183 92 97 -0.23129 5 Singlet-A 5.4619 227.00 0.0117 0.000 85 93 0.19815 86 93 -0.26881 88 93 0.45968 89 94 -0.10063 91 94 -0.10638 92 94 -0.24391 92 97 0.10953 6 Singlet-A 5.5208 224.58 0.0002 0.000 90 93 0.70050 7 Singlet-A 5.5719 222.52 0.0218 0.000 85 93 -0.17006 86 93 0.34894 88 93 0.39752 89 93 0.15348 89 94 0.21941 89 97 -0.12962 91 94 0.18171 92 94 -0.10494 8 Singlet-A 5.7210 216.72 0.0133 0.000 86 93 -0.15507 91 94 0.56537 92 95 -0.27874 92 96 -0.11347 9 Singlet-A 5.7284 216.44 0.0379 0.000 86 93 -0.16180 91 94 0.28927 92 94 -0.10517 92 95 0.47791 92 96 0.19783 92 98 -0.19456 92 99 0.16311 10 Singlet-A 5.8142 213.25 0.0985 0.000 86 93 0.27727 87 93 0.13710 89 93 -0.16718 89 94 -0.26941 89 97 0.15364 92 94 0.15814 92 96 0.19453 92 97 0.37742 PT19925S Wed Jan 12 03:34:27 2022 GINC-FUENTIDUENYA PAULAPLA 12-Jan-2022 0 Electronic spectrum pefurazoate CONF55 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1165.2622749 RMSD=1.754e-09 PG=C01 [X(C18H23N3O4)] 0 0.0475058991 -1.1076291368 0.1604581914 0 -3.630281698 0.3172140418 0.1318807708 0 -1.4096455822 -1.1421114672 1.8837428111 0 0.1811871883 1.3472427401 -2.2591926669 0 -0.4936848333 1.6225420069 -0.0823090565 0 1.8041416929 1.4696254786 -0.6586834298 0 3.9740617307 0.9889033028 -0.7590687239 0 -0.3483273986 0.9595887915 1.2358662866 0 -1.155995495 1.639582231 2.3429232923 0 -1.8726019435 1.8526846222 -0.5711465111 0 -0.6682979398 -0.5457674666 1.1450046034 0 0.4416076031 1.4560213674 -1.0787362113 0 -0.771705506 3.1059057515 2.5468324966 0 -2.6709818481 0.6136405049 -0.8022627192 0 -0.1673534432 -2.5236630813 -0.086134373 0 0.8562663797 -2.9600975556 -1.1171480271 0 -2.6385332099 -0.3600731481 -1.7533182606 0 2.313194798 -2.8375551938 -0.6270483637 0 2.4223498655 2.2078545807 0.3475516729 0 2.8048858672 0.7697818021 -1.2980187161 0 -3.6358172227 -1.3211712997 -1.3850312081 0 -4.2016203956 -0.8613000284 -0.2368091278 0 3.7483742779 1.8942353365 0.2630492367 0 2.6114871367 -3.7227336982 0.5499302395 0 2.9783463946 -3.2910346386 1.7545408139 0 0.7073736702 1.002103829 1.5042882178 0 -2.2240597565 1.5325597481 2.1417852224 0 -0.9780872819 1.0708188229 3.2582112386 0 -1.7839369336 2.4143874215 -1.498482204 0 -2.3910016561 2.4785915088 0.1544244001 0 -0.9121846687 3.6934510317 1.6356952869 0 -1.3793048276 3.5576245115 3.3341666333 0 0.2770837248 3.2019272824 2.8447235903 0 -1.1917774989 -2.6484542994 -0.4431525384 0 -0.0556161283 -3.0602885411 0.8577288555 0 0.7218140585 -2.3657297271 -2.0264870424 0 0.6373542953 -4.0010807852 -1.3821622764 0 -1.9671678352 -0.3788470791 -2.5964627042 0 2.5269055651 -1.7973666781 -0.3705094272 0 2.9787285733 -3.1012387299 -1.4575630887 0 1.8739152337 2.8963528842 0.9656518349 0 2.5846711435 0.1248128747 -2.1328650044 0 -3.8979885314 -2.2281693939 -1.9064204218 0 -4.9765756659 -1.2342045258 0.4108879548 0 4.5579943554 2.2749188426 0.8659351391 0 2.4974406308 -4.7938950546 0.3833653095 0 3.1767733062 -3.9765174697 2.570972054 0 3.1031477162 -2.231777089 1.9600192922 Gaussian 16 12-Jan-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 138 C1[X(C18H23N3O4)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 322.2102999999998 AuxInfo=1/0/N:25,13,24,9,18,16,21,17,23,19,15,22,10,20,14,8,11,12,7,6,5,3,4,2,1/CRV:1.3,3.3,7.3,8.3,9.3,10.3,12.3,14.3,15.3,17.3,18.3,19.2,22.1,23.1/rA:48OOO1O1NNN2CCCC3C3CC3CCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s8;s5;s1s3s8;s4s5s6;s9;s2s10;s1;s15;s14;s16;s6;s6s7;s17;s2s21;s7s19;s18;s24;s8;s9;s9;s10;s10;s13;s13;s13;s15;s15;s16;s16;s17;s18;s18;s19;s20;s21;s22;s23;s24;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/pefurazoate/gas/CONF55/opt-b3 #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point pefurazoate CONF55 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 1332 A 1182 A 1182 1703 1332 92 92 2399.9151598118 48 48 48 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 -0.0615747474 0.000000 3.944251 0.000000 2.257031 3.182747 0.000000 3.449489 4.615787 5.088374 0.000000 2.793861 3.404115 3.513923 2.295662 0.000000 3.224749 5.611239 4.859375 2.282671 2.373941 0.000000 4.545197 7.685766 6.364745 4.094469 4.562922 2.224798 0.000000 2.363594 3.521740 2.441984 3.556135 1.482640 2.912487 4.760638 0.000000 3.709278 3.572038 2.830725 4.801353 2.514100 4.219116 6.030193 1.529802 0.000000 3.603542 2.437490 3.899950 2.706108 1.480993 3.697680 5.913113 2.527119 3.008445 0.000000 1.340670 3.247230 1.204557 3.986687 2.497670 3.664431 5.247115 1.541666 2.539412 3.185608 0.000000 2.874582 4.398040 4.353586 1.213725 1.376724 1.425878 3.577516 2.495562 3.780712 2.402198 3.191249 0.000000 4.911188 4.666932 4.346528 5.205649 3.031509 4.425803 6.158976 2.550403 1.529497 3.536146 3.912867 4.164012 0.000000 3.358538 1.371404 3.447936 3.285679 2.505362 4.558515 6.655771 3.109401 3.638672 1.491997 3.024371 3.236396 4.586401 0.000000 1.453315 4.484416 2.707839 4.452817 4.159029 4.490096 5.471954 3.730078 4.920401 4.721814 2.383006 4.146562 6.244181 4.077213 0.000000 2.391236 5.694731 4.176694 4.507014 4.888133 4.553142 5.044153 4.727755 6.097405 5.559471 3.642886 4.435710 7.271275 5.031127 1.516991 0.000000 3.381743 2.235231 3.917903 3.334915 3.365027 4.927817 6.821633 3.990210 4.793301 2.623066 3.509499 3.638754 5.830039 1.361498 3.683389 4.402098 0.000000 2.957390 6.771518 4.799806 4.972111 5.297903 4.337273 4.173451 4.997245 6.395371 6.286682 4.157134 4.705493 7.410456 6.064938 2.558170 1.542029 5.650311 0.000000 4.082563 6.344713 5.316610 3.543809 3.005101 1.392721 2.262357 3.166058 4.136302 4.406446 4.215503 2.553995 3.980618 5.459452 5.411276 5.595149 6.051483 5.139837 0.000000 3.640738 6.607633 5.616157 2.853263 3.617419 1.378412 1.305930 4.049612 5.449917 4.855915 4.445451 2.470646 5.747379 5.500480 4.598875 4.212105 5.578054 3.702005 2.218623 0.000000 4.000126 2.232792 3.958887 4.738577 4.498392 6.157051 7.977376 4.783154 5.367795 3.720846 3.975991 4.942875 6.577363 2.239201 3.894016 4.789223 1.433151 6.185847 7.221998 6.772172 0.000000 4.274760 1.360609 3.517203 5.308173 4.465661 6.456034 8.398678 4.509132 4.710123 3.591911 3.807012 5.257222 5.937314 2.199555 4.365944 5.546365 2.234786 6.819141 7.323808 7.271707 1.360158 0.000000 4.766355 7.546441 6.200905 4.402923 4.264757 2.193154 1.383939 4.313108 5.333251 5.682692 5.122348 3.595431 5.207200 6.631964 5.913770 5.816681 7.066840 5.024127 1.365225 2.142778 8.220784 8.428834 0.000000 3.682996 7.446853 4.960663 6.285077 6.214000 5.391952 5.076378 5.581680 6.794349 7.242179 4.604804 5.846404 7.878066 6.966853 3.092621 2.538024 6.646439 1.502597 5.937054 4.861586 6.967093 7.431366 5.738044 0.000000 3.987253 7.702366 4.887641 6.741496 6.290648 5.465006 5.062366 5.422507 6.461421 7.443008 4.605002 6.082519 7.457309 7.327936 3.724563 3.585992 7.241888 2.513968 5.703204 5.083152 7.581849 7.837156 5.450185 1.331179 0.000000 2.586944 4.600851 3.037008 3.815728 2.084413 2.469802 3.974193 1.090120 2.140521 3.418653 2.101776 2.636036 2.774988 4.109059 3.965555 4.753224 4.864424 4.675921 2.394372 3.508056 5.710436 5.531900 3.403565 5.182715 4.863227 0.000000 4.007027 2.737561 2.807797 5.018781 2.819378 4.906424 6.864927 2.160407 1.092095 2.754270 2.780901 4.181315 2.179177 3.116339 5.064248 6.347679 4.350365 6.881208 5.026372 6.140389 4.751344 3.911396 6.271397 7.316736 7.105072 3.046488 0.000000 3.923462 4.168453 2.640543 5.644650 3.420251 4.820986 6.377227 2.121049 1.092197 4.009420 2.678612 4.579632 2.165694 4.422935 4.976167 6.225505 5.469914 6.418969 4.618199 5.929649 5.860448 5.132194 5.655833 6.572517 6.077842 2.433464 1.735528 0.000000 4.302426 3.234997 4.922217 2.362031 2.072997 3.804227 5.977733 3.413807 3.968757 1.087807 4.122522 2.459207 4.226983 2.124679 5.384460 6.000098 2.914259 6.717796 4.598189 4.878751 4.170939 4.262293 5.829238 7.821765 8.112542 4.149434 3.771323 5.008064 0.000000 4.336742 2.491561 4.130750 3.704275 2.094916 4.390716 6.600581 2.765756 2.649284 1.089473 3.618799 3.254230 2.956224 2.114635 5.479510 6.460726 3.429106 7.141539 4.824826 5.659229 4.284587 3.819199 6.168080 7.977327 8.042317 3.688099 2.207362 3.689396 1.762030 0.000000 5.113482 4.587863 4.867408 4.676570 2.723113 4.193805 6.076584 2.819894 2.185862 3.030012 4.274486 3.769215 1.093213 4.303747 6.493996 7.414531 5.558485 7.627393 3.871102 5.565171 6.456733 5.922197 5.180940 8.282207 7.995836 3.143817 2.578099 3.084656 3.495572 2.420113 0.000000 5.820035 5.081515 4.918553 6.213420 4.025068 5.516967 7.211896 3.495078 2.170557 4.289712 4.704868 5.215953 1.092301 5.238847 7.081620 8.203212 6.543433 8.379982 5.019395 6.836422 7.152994 6.343834 6.204169 8.756826 8.269732 3.772714 2.497253 2.520109 4.982491 3.506936 1.766764 0.000000 5.082348 5.563146 4.758068 5.431299 3.414098 4.196026 5.617156 2.829778 2.178633 4.255558 4.222322 4.297533 1.094494 5.356382 6.447468 7.348635 6.506202 7.257706 3.438926 5.428391 7.325301 6.787080 4.519398 7.659402 7.116451 2.611731 3.088143 2.507598 4.871495 3.857409 1.765702 1.763434 0.000000 2.067441 3.882287 2.780463 4.598764 4.342689 5.097114 6.325826 4.067983 5.113781 4.554136 2.686553 4.463030 6.498394 3.599759 1.092007 2.178503 3.007711 3.514884 6.104987 5.328081 2.936349 3.506516 6.748322 4.074937 4.757384 4.552568 5.022787 5.251547 5.205453 5.299230 6.679786 7.267649 6.869836 0.000000 2.075982 4.971178 2.562324 5.403481 4.796298 5.126239 5.937027 4.048220 5.050289 5.429588 2.603982 4.939047 6.433336 4.805566 1.091481 2.177546 4.558529 2.804539 5.844136 5.243964 4.568626 4.819016 6.274655 2.765323 3.172136 4.183685 5.238817 4.866140 6.205715 6.052095 6.852149 7.188996 6.578312 1.775602 0.000000 2.611559 5.549547 4.618469 3.759334 4.600389 4.213344 4.841180 4.779738 6.217752 5.161786 3.911909 3.947471 7.285921 4.678294 2.140217 1.094645 3.922909 2.171069 5.426376 3.834226 4.526756 5.450364 5.705203 3.471347 4.499367 4.879435 6.422564 6.528979 5.422831 6.157389 7.266031 8.260595 7.411159 2.499743 3.066841 0.000000 3.331615 6.257213 4.798963 5.438919 5.881667 5.640341 6.035048 5.695075 6.993529 6.420607 4.475544 5.469035 8.242069 5.707629 2.123677 1.096267 4.911836 2.175415 6.687974 5.240840 5.043998 5.880964 6.865852 2.776267 3.977853 5.776535 7.157309 7.061649 6.858164 7.315613 8.409183 9.134807 8.359407 2.461110 2.526343 1.759733 0.000000 3.491511 3.270215 4.578826 2.776431 3.535206 4.625431 6.367493 4.370217 5.397184 3.015059 3.964026 3.387098 6.326620 2.167842 3.760494 4.101586 1.077950 5.314635 5.884396 5.077184 2.267142 3.285347 6.783151 6.484246 7.202095 5.086881 5.115707 6.112039 3.006874 3.988981 5.967224 7.142391 6.889493 3.223211 4.772379 3.391637 4.623704 0.000000 2.627753 6.529533 4.583388 4.354089 4.571958 3.358373 3.163628 4.295138 5.721809 5.720035 3.751348 3.928688 6.590432 5.746077 2.804890 2.168052 5.537123 1.092464 4.070423 2.743683 6.263798 6.794642 3.939709 2.135744 2.636414 3.829177 6.322318 5.803368 6.131440 6.537980 6.782424 7.593355 6.355499 3.815525 3.126173 2.514688 3.074118 5.211887 0.000000 3.896734 7.608625 5.853233 5.315810 6.021884 4.786508 4.267065 5.900355 7.349491 6.990172 5.157964 5.229638 8.284297 6.793304 3.480265 2.154217 6.257403 1.096457 5.635110 3.878205 6.850264 7.620038 5.339253 2.133343 3.217706 5.546984 7.841964 7.436463 7.287440 7.909931 8.418745 9.289434 8.095583 4.315920 3.817002 2.440965 2.509469 5.759375 1.756676 0.000000 4.473922 6.135415 5.285249 3.957865 2.885541 2.163073 3.320187 2.960141 3.557627 4.181792 4.282897 2.881941 3.089232 5.384458 5.886392 6.298546 6.193489 5.967190 1.075573 3.242409 7.326007 7.244170 2.238635 6.673016 6.334499 2.288914 4.476228 4.089294 4.436680 4.361437 2.974336 4.078061 2.484785 6.490615 6.262293 6.161960 7.390257 6.178148 4.923690 6.562293 0.000000 3.635306 6.617532 5.804550 2.699450 3.990520 2.142652 2.136440 4.543972 6.026591 5.029094 4.666467 2.734232 6.484732 5.443468 4.333263 3.679095 5.259376 3.334188 3.243128 1.077705 6.429977 7.114858 3.197728 4.690600 5.189886 4.186021 6.586219 6.530841 4.972859 5.960645 6.258213 7.575337 6.290467 4.980733 5.104864 3.111970 4.623699 4.603024 2.608449 3.319446 4.217513 0.000000 4.592878 3.271898 4.662264 5.435779 5.453865 6.909763 8.581092 5.712781 6.366706 4.747475 4.751060 5.752427 7.619545 3.286426 4.161538 4.874588 2.258197 6.370788 8.043965 7.367930 1.078530 2.179020 8.953641 7.116225 7.862334 6.578523 5.773482 6.788414 5.117515 5.354595 7.518457 8.202617 8.336099 3.105056 4.805910 4.623409 4.897693 2.761199 6.619961 6.946435 8.235557 6.900194 0.000000 5.031911 2.072981 3.860152 6.355763 5.338591 7.377859 9.296500 5.187871 5.156379 4.486416 4.424266 6.230008 6.409349 3.194061 5.003834 6.271814 3.303685 7.535834 8.160630 8.215076 2.242883 1.076627 9.270046 7.986915 8.325667 6.205149 4.269348 5.422941 5.210649 4.531647 6.503939 6.666899 7.294091 4.129671 5.267836 6.300222 6.510518 4.339623 7.565049 8.382350 8.018634 8.092593 2.742487 0.000000 5.681887 8.450995 6.951601 5.457421 5.181141 3.249102 2.153010 5.093028 5.935893 6.602731 5.945442 4.625687 5.649925 7.602685 6.801598 6.711245 8.098993 5.779750 2.198681 3.165679 9.226986 9.369246 1.078831 6.313524 5.853610 4.105464 6.940832 6.149881 6.769787 6.988296 5.703299 6.556601 4.806365 7.682004 7.053361 6.679671 7.733921 7.849103 4.715679 6.065954 2.756883 4.184467 9.973335 10.170007 0.000000 4.431752 7.983462 5.554456 7.075430 7.094670 6.387348 6.076703 6.475163 7.653567 8.011578 5.352437 6.739855 8.819000 7.573622 3.532069 2.882327 7.113538 2.209558 7.002244 5.820316 7.266628 7.792775 6.805174 1.090017 2.090450 6.168826 8.087561 7.398574 8.592490 8.765748 9.231951 9.668726 8.655717 4.346996 3.122261 3.854377 2.684318 6.950162 3.090045 2.546712 7.737426 5.525641 7.261376 8.278470 7.378813 0.000000 4.881948 8.409595 5.435198 7.787583 7.201502 6.478832 6.031604 6.210796 7.096863 8.327586 5.346775 7.093235 8.108748 8.163608 4.511561 4.474382 8.099132 3.502904 6.615074 6.134717 8.313376 8.486985 6.333954 2.113898 1.084352 5.658835 7.726780 6.573490 9.056090 8.860488 8.742010 8.837625 7.746819 5.471100 3.771342 5.455098 4.698566 8.130544 3.717975 4.127279 7.177105 6.268778 8.553129 8.869236 6.625359 2.432123 0.000000 3.720091 7.428224 4.643112 6.256915 5.653679 4.716503 4.304035 4.756248 5.768391 6.917204 4.210781 5.469706 6.621910 7.004797 3.868865 3.879160 7.089362 2.771987 4.772197 4.439947 7.578404 7.750090 4.507771 2.110221 1.086197 4.050359 6.525520 5.408227 7.578369 7.458782 7.164943 7.449687 6.188254 4.939154 3.446631 4.645528 4.514504 7.064204 2.439699 3.528642 5.366330 4.751214 7.997830 8.287152 4.860443 3.068740 1.850082 0.000000 C18H23N3O4 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 0 0 0 322.2102999999998 AuxInfo=1/0/N:25,13,24,9,18,16,21,17,23,19,15,22,10,20,14,8,11,12,7,6,5,3,4,2,1/CRV:1.3,3.3,7.3,8.3,9.3,10.3,12.3,14.3,15.3,17.3,18.3,19.2,22.1,23.1/rA:48OOO1O1NNN2CCCC3C3CC3CCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s8;s5;s1s3s8;s4s5s6;s9;s2s10;s1;s15;s14;s16;s6;s6s7;s17;s2s21;s7s19;s18;s24;s8;s9;s9;s10;s10;s13;s13;s13;s15;s15;s16;s16;s17;s18;s18;s19;s20;s21;s22;s23;s24;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2759151 0.2060746 0.1613484 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= 1182 RedAO= T EigKep= 1.70D-06 NBF= 1182 NBsUse= 1181 1.00D-06 EigRej= 9.09D-07 NBFU= 1181 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= 1321 1321 1321 1321 1321 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1165.26853569310 -1165.34246471969 -0.073929026583 -1165.34238289681 0.000081822871 -1165.34275548403 -0.000372587218 -1165.34283819808 -0.000082714051 -1165.34284631959 -0.000008121511 -1165.34284683250 -0.000000512908 -1165.34284688920 -0.000000056697 -1165.34284689361 -0.000000004411 -1165.34284689436 -0.000000000751 -1165.34284689464 -0.000000000282 -1165.34284689 11 1.160158243997e+03 -7.516565793513e+03 2.791211117557e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11321049424 LenY= 11319273868 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. PT17852.100S Wed Jan 12 04:11:39 2022 GINC-FUENTIDUENYA PAULAPLA 12-Jan-2022 0 Single Point pefurazoate CONF55 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1165.3428469 RMSD=5.823e-09 Dipole=-0.9454544,-0.0033818,0.5287739 Quadrupole=-8.5110196,10.1346403,-1.6236207,-0.4161124,5.5248775,9.960469 PG=C01 [X(C18H23N3O4)] 0 0.0475058991 -1.1076291368 0.1604581914 0 -3.630281698 0.3172140418 0.1318807708 0 -1.4096455822 -1.1421114672 1.8837428111 0 0.1811871883 1.3472427401 -2.2591926669 0 -0.4936848333 1.6225420069 -0.0823090565 0 1.8041416929 1.4696254786 -0.6586834298 0 3.9740617307 0.9889033028 -0.7590687239 0 -0.3483273986 0.9595887915 1.2358662866 0 -1.155995495 1.639582231 2.3429232923 0 -1.8726019435 1.8526846222 -0.5711465111 0 -0.6682979398 -0.5457674666 1.1450046034 0 0.4416076031 1.4560213674 -1.0787362113 0 -0.771705506 3.1059057515 2.5468324966 0 -2.6709818481 0.6136405049 -0.8022627192 0 -0.1673534432 -2.5236630813 -0.086134373 0 0.8562663797 -2.9600975556 -1.1171480271 0 -2.6385332099 -0.3600731481 -1.7533182606 0 2.313194798 -2.8375551938 -0.6270483637 0 2.4223498655 2.2078545807 0.3475516729 0 2.8048858672 0.7697818021 -1.2980187161 0 -3.6358172227 -1.3211712997 -1.3850312081 0 -4.2016203956 -0.8613000284 -0.2368091278 0 3.7483742779 1.8942353365 0.2630492367 0 2.6114871367 -3.7227336982 0.5499302395 0 2.9783463946 -3.2910346386 1.7545408139 0 0.7073736702 1.002103829 1.5042882178 0 -2.2240597565 1.5325597481 2.1417852224 0 -0.9780872819 1.0708188229 3.2582112386 0 -1.7839369336 2.4143874215 -1.498482204 0 -2.3910016561 2.4785915088 0.1544244001 0 -0.9121846687 3.6934510317 1.6356952869 0 -1.3793048276 3.5576245115 3.3341666333 0 0.2770837248 3.2019272824 2.8447235903 0 -1.1917774989 -2.6484542994 -0.4431525384 0 -0.0556161283 -3.0602885411 0.8577288555 0 0.7218140585 -2.3657297271 -2.0264870424 0 0.6373542953 -4.0010807852 -1.3821622764 0 -1.9671678352 -0.3788470791 -2.5964627042 0 2.5269055651 -1.7973666781 -0.3705094272 0 2.9787285733 -3.1012387299 -1.4575630887 0 1.8739152337 2.8963528842 0.9656518349 0 2.5846711435 0.1248128747 -2.1328650044 0 -3.8979885314 -2.2281693939 -1.9064204218 0 -4.9765756659 -1.2342045258 0.4108879548 0 4.5579943554 2.2749188426 0.8659351391 0 2.4974406308 -4.7938950546 0.3833653095 0 3.1767733062 -3.9765174697 2.570972054 0 3.1031477162 -2.231777089 1.9600192922