Gaussian 16 GINC-CIBELES2-315 PAULAPLA Optimization pefurazoate CONF8 water EM64L-G16RevC.01 10-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 scrf=(smd,Solvent=Water) 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-3046084/Gau-9711.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-3046084/" chk=/home/paulapla/almacen/ADAMA/censo_results/pefurazoate/water/CONF8/opt-b3ly #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization pefurazoate CONF8 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 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 1.3189 1.4365 1.3552 1.3506 1.2046 1.211 1.4624 1.4642 1.3545 1.4156 1.3786 1.3618 1.2998 1.3733 1.5226 1.5283 1.0923 1.5196 1.0916 1.0905 1.4842 1.0886 1.0887 1.0895 1.0913 1.0903 1.3553 1.5134 1.0893 1.0898 1.5302 1.0941 1.0926 1.427 1.0784 1.4966 1.0948 1.0932 1.3568 1.0767 1.0782 1.3523 1.0776 1.0781 1.0779 1.3286 1.087 1.0831 1.0838 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 48 120.4917 107.4997 116.2392 121.9435 116.1775 129.4511 123.6211 106.8517 105.5488 113.6444 111.7816 108.4376 112.4605 106.3142 103.4476 112.9855 111.4838 106.8085 110.5396 108.9279 105.7338 113.9204 108.5245 108.3482 111.631 108.0583 106.0125 125.3265 110.5103 124.0179 125.0711 118.6409 116.2325 110.1121 111.4587 112.8308 107.2505 107.2187 107.7185 118.7698 109.6946 131.4943 111.1951 105.6029 110.4725 110.0597 111.2908 108.0173 115.7332 109.8019 105.8937 109.8433 109.0401 106.0232 106.5218 126.1717 127.3049 114.3787 107.1272 110.5343 107.5106 110.6088 106.2497 105.1915 123.152 131.5397 111.7357 122.2918 125.9683 105.8622 127.5437 126.5941 110.4196 116.647 132.9311 110.6706 121.9161 127.4091 125.7219 115.5931 118.6493 121.2431 122.0464 116.708 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 -3.3426 172.4087 -104.0313 136.6116 20.0573 177.4738 -0.4563 0.444 179.9608 -51.468 77.146 -169.4504 156.0417 -75.3443 38.0593 -63.2065 171.7689 57.0839 90.8967 -34.1278 -148.8128 148.0083 -34.7494 -4.4978 172.7445 135.9726 -41.4558 -40.4238 142.1477 -176.8463 -0.3668 0.0188 176.4983 177.3376 -3.3653 0.2443 179.5414 -0.3951 -179.661 0.4075 -178.8948 -56.2019 69.0042 -175.9518 175.5318 -59.2622 55.7819 62.9996 -171.7943 -56.7502 40.2309 -143.9511 169.4687 -14.7133 -76.2397 99.5783 -175.374 -56.4748 64.8769 58.9107 177.81 -60.8383 -56.8499 62.0493 -176.599 -72.5691 104.8287 50.7836 -131.8186 166.9777 -15.6244 0.2955 179.8699 -177.282 2.2925 64.3579 -60.6747 -174.7262 -178.981 55.9864 -58.0652 -59.2652 175.7022 61.6507 -77.3551 163.6119 48.2647 47.6562 -71.3768 173.2761 163.44 44.407 -70.9402 -0.0234 179.9533 -179.5915 0.3852 132.2049 -50.0085 -108.9785 68.8081 6.6241 -175.5893 -0.2605 178.9939 -176.322 2.9323 -0.2589 -179.6691 179.764 0.3538 177.3422 -2.0641 -0.383 -179.7893 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2471.8480642192 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= 1.43D-06 NBF= 688 NBsUse= 688 1.00D-06 EigRej= -1.00D+00 NBFU= 688 Berny optimization. local minimum Step number 17 out of a maximum of 258 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00194 0.00443 0.00487 0.00517 0.00644 0.00712 0.00876 0.00975 0.01289 0.01480 0.01630 0.01810 0.01913 0.02066 0.02172 0.02234 0.02279 0.02316 0.02440 0.02469 0.02495 0.02604 0.02632 0.02663 0.02916 0.03030 0.03057 0.03369 0.03440 0.03968 0.04308 0.04627 0.04878 0.04959 0.05177 0.05419 0.05525 0.05614 0.05688 0.05791 0.05917 0.06145 0.06322 0.06902 0.07714 0.08494 0.08781 0.09663 0.10011 0.10415 0.11887 0.12405 0.12800 0.13220 0.13497 0.15284 0.15866 0.15972 0.15997 0.15998 0.15999 0.16001 0.16005 0.16014 0.16020 0.16132 0.16174 0.16393 0.19467 0.20855 0.21796 0.21970 0.22220 0.22510 0.22942 0.23293 0.23358 0.23642 0.24095 0.24380 0.24766 0.25257 0.25593 0.28167 0.28323 0.29391 0.29771 0.30296 0.30893 0.31266 0.32083 0.33011 0.33471 0.34274 0.34357 0.34458 0.34504 0.34574 0.34697 0.34749 0.34786 0.34830 0.34860 0.34886 0.34932 0.34987 0.35113 0.35457 0.35554 0.35634 0.35960 0.36185 0.36218 0.36228 0.36284 0.36290 0.36660 0.37500 0.38355 0.40000 0.43730 0.44976 0.46315 0.46894 0.47368 0.48704 0.50744 0.52953 0.53582 0.54435 0.55908 0.60062 0.61495 0.62412 0.65503 0.97757 1.03685 1.10121 -1.03761350e-07 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 2.51314 2.76232 2.60522 2.59141 2.29551 2.31620 2.79454 2.80570 2.56414 2.70462 2.63082 2.59541 2.47828 2.62492 2.89104 2.90394 2.05793 2.88716 2.06473 2.06308 2.81043 2.05581 2.05571 2.06520 2.06700 2.06530 2.56981 2.86967 2.05884 2.05861 2.91146 2.07013 2.06922 2.71271 2.03845 2.84166 2.07347 2.06973 2.57515 2.03419 2.03686 2.56534 2.03881 2.03679 2.03786 2.51805 2.05612 2.05095 2.05332 2.09925 1.86715 2.03730 2.14421 2.02981 2.26898 2.14562 1.86452 1.84150 1.98558 1.95056 1.88579 1.96237 1.87367 1.79202 1.97112 1.92617 1.85504 1.93664 1.91473 1.85471 1.98313 1.87738 1.88575 1.93900 1.89328 1.88221 2.18584 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0.00014 0.00008 0.00016 -0.00029 -0.00032 -0.00032 -0.00048 -0.00051 -0.00051 -0.00002 -0.00023 0.00018 -0.00003 0.00027 0.00047 0.00037 0.00057 -0.00009 -0.00007 -0.00018 -0.00016 0.00008 -0.00005 0.00015 0.00002 -0.00006 0.00008 -0.00006 -0.00001 0.00037 0.00027 0.00027 0.00046 0.00035 0.00036 0.00031 0.00020 0.00021 0.00011 0.00012 0.00001 0.00002 0.00011 0.00012 0.00002 0.00004 0.00006 0.00009 0.00010 0.00012 0.00011 0.00013 0.00015 0.00034 0.00079 0.00033 0.00079 0.00034 0.00080 0.00003 -0.00010 -0.00041 -0.00054 0.00012 0.00013 0.00007 0.00014 0.00015 0.00009 0.00020 0.00021 0.00015 0.00016 0.00012 0.00011 0.00017 0.00013 0.00012 0.00021 0.00017 0.00016 0.00001 -0.00002 0.00014 0.00011 -0.00017 -0.00015 -0.00015 -0.00012 -0.00010 -0.00008 0.00015 0.00010 0.00013 0.00008 -0.00004 -0.00005 -0.00001 -0.00002 0.00003 0.00003 0.00000 0.00000 2.51314 2.76229 2.60524 2.59145 2.29548 2.31618 2.79460 2.80573 2.56416 2.70458 2.63082 2.59540 2.47823 2.62493 2.89104 2.90388 2.05794 2.88718 2.06473 2.06307 2.81039 2.05580 2.05572 2.06518 2.06699 2.06529 2.56978 2.86968 2.05884 2.05860 2.91148 2.07013 2.06920 2.71268 2.03846 2.84165 2.07345 2.06972 2.57511 2.03420 2.03686 2.56531 2.03881 2.03679 2.03785 2.51805 2.05612 2.05094 2.05331 2.09919 1.86711 2.03728 2.14419 2.02977 2.26908 2.14554 1.86450 1.84148 1.98552 1.95053 1.88575 1.96238 1.87371 1.79212 1.97111 1.92618 1.85508 1.93656 1.91480 1.85470 1.98320 1.87732 1.88574 1.93901 1.89322 1.88224 2.18583 1.93317 2.16078 2.17875 2.05993 2.04407 1.92232 1.93728 1.95383 1.88454 1.87986 1.88360 2.05417 1.91285 2.31447 1.91954 1.82847 1.90499 1.94170 1.95665 1.90791 2.01082 1.90518 1.85409 1.91915 1.90258 1.86573 1.86464 2.19204 2.22627 1.99734 1.87058 1.91986 1.88061 1.92488 1.86469 1.83849 2.13323 2.31067 1.94878 2.12223 2.21208 1.85521 2.22391 2.20406 1.92495 2.02369 2.33452 1.93151 2.12486 2.22676 2.19344 2.01398 2.07569 2.11754 2.12306 2.04255 -0.04559 3.00996 -1.93003 2.26492 0.22332 3.08015 -0.00678 0.00748 -3.14063 -0.90749 1.33805 -2.98605 2.64781 -1.38984 0.56925 -1.13280 2.99655 0.96887 1.62257 -0.53127 -2.55895 2.65813 -0.51602 -0.07140 3.03764 2.35762 -0.75370 -0.67382 2.49804 -3.04706 0.05665 -0.00201 3.10170 3.05869 -0.09629 0.00518 3.13338 -0.00599 -3.13335 0.00465 -3.12653 -1.00609 1.17279 -3.10647 3.03761 -1.06669 0.93724 1.07932 -3.02498 -1.02106 0.67431 -2.55185 2.93203 -0.29413 -1.34283 1.71420 -3.08293 -0.99676 1.10925 1.02703 3.11320 -1.06398 -1.01706 1.06912 -3.10807 -1.29034 1.78127 0.82944 -2.38214 2.89541 -0.31616 0.00360 3.12337 -3.07222 0.04754 1.19395 -0.97484 -2.98089 -3.07135 1.04305 -0.96300 -0.92888 -3.09766 1.17947 -1.31643 2.88273 0.86172 0.84501 -1.23901 3.02316 2.88504 0.80102 -1.21999 0.00098 3.13903 -3.11823 0.01983 2.26573 -0.88941 -1.93907 1.18897 0.09024 -3.06491 -0.00155 3.12886 -3.09976 0.03066 -0.00525 -3.13873 3.13983 0.00634 3.12117 -0.03013 -0.00643 3.12545 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000055 0.000008 0.001714 0.000471 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.992230e-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 1.3299 1.4618 1.3786 1.3713 1.2147 1.2257 1.4788 1.4847 1.3569 1.4312 1.3922 1.3734 1.3114 1.389 1.5299 1.5367 1.089 1.5278 1.0926 1.0917 1.4872 1.0879 1.0878 1.0929 1.0938 1.0929 1.3599 1.5186 1.0895 1.0894 1.5407 1.0955 1.095 1.4355 1.0787 1.5037 1.0972 1.0953 1.3627 1.0764 1.0779 1.3575 1.0789 1.0778 1.0784 1.3325 1.0881 1.0853 1.0866 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 48 120.2783 106.98 116.7286 122.8541 116.2993 130.0028 122.935 106.8292 105.5099 113.7655 111.7586 108.0476 112.4353 107.3536 102.6751 112.9367 110.3615 106.2861 110.9611 109.7062 106.2672 113.6247 107.5657 108.0454 111.0965 108.4767 107.8426 125.2394 110.7649 123.8007 124.8349 118.0251 117.1152 110.14 110.9955 111.9502 107.9765 107.7077 107.9205 117.6888 109.5965 132.6164 109.9864 104.7609 109.1483 111.2495 112.1087 109.3132 115.2145 109.1563 106.232 109.9595 109.0102 106.8963 106.836 125.5973 127.5534 114.4404 107.1758 110.0023 107.7491 110.2872 106.8374 105.3378 122.2266 132.3901 111.6551 121.5952 126.7447 106.2953 127.4198 126.2846 110.2905 115.9525 133.7556 110.6669 121.7475 127.5826 125.675 115.3923 118.9283 121.3268 121.643 117.028 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -2.6187 172.4507 -110.5481 129.8054 12.8345 176.4629 -0.3855 0.4249 -179.9487 -51.9912 76.6719 -171.0853 151.7004 -79.6365 32.6064 -64.8877 171.7078 55.5305 92.9941 -30.4104 -146.5877 152.301 -29.5524 -4.1011 174.0455 135.0659 -43.2109 -38.6284 143.0948 -174.5785 3.2502 -0.105 177.7237 175.2452 -5.5143 0.2879 179.5284 -0.3395 -179.5323 0.2698 -179.1362 -57.6662 67.1808 -178.0032 174.0162 -61.1368 53.6792 61.8227 -173.3303 -58.5143 38.6287 -146.2172 167.9922 -16.8537 -76.9449 98.2092 -176.6403 -57.1123 63.5518 58.8394 178.3674 -60.9685 -58.2796 61.2485 -178.0875 -73.9501 102.0139 47.5043 -136.5316 165.8752 -18.1608 0.2048 178.9616 -176.002 2.7547 68.4014 -55.8617 -170.7965 -175.9834 59.7534 -55.1813 -53.2321 -177.4953 67.57 -75.4352 165.1614 49.3664 48.4058 -70.9976 173.2074 165.2889 45.8855 -69.9095 0.0554 179.8544 -178.6695 1.1296 129.8269 -50.9511 -111.0918 68.1302 5.1762 -175.6019 -0.0978 179.2648 -177.6107 1.7519 -0.2981 -179.8331 179.8999 0.365 178.8283 -1.7277 -0.3687 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0669724665 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.065575 0.000000 2.242356 4.136965 0.000000 3.422810 3.102131 5.200688 0.000000 2.687949 3.115006 3.545141 2.277341 0.000000 3.169493 4.611237 4.723441 2.261383 2.352315 0.000000 4.441094 6.444715 6.037151 4.070835 4.504709 2.203364 0.000000 2.342590 3.822125 2.418018 3.547392 1.462386 2.854261 4.641450 0.000000 3.679628 4.689750 2.830099 4.772924 2.498594 4.161771 5.916145 1.522616 0.000000 3.441412 2.444424 4.013629 2.717007 1.464202 3.680447 5.861963 2.485120 2.964552 0.000000 1.318920 3.459006 1.204647 4.030600 2.476468 3.565054 5.030958 1.528292 2.536155 3.174127 0.000000 2.811786 3.355453 4.363012 1.211049 1.354472 1.415560 3.548409 2.463563 3.738821 2.393385 3.170311 0.000000 4.876077 5.638767 4.326165 5.107214 2.995038 4.385911 6.114374 2.536638 1.519587 3.448125 3.896254 4.091185 0.000000 3.147505 1.355156 3.605605 3.354735 2.471616 4.517691 6.553375 3.051985 3.580110 1.484164 3.005114 3.234822 4.491276 0.000000 1.436464 3.636213 2.756939 4.470452 4.097731 4.332087 5.152038 3.710390 4.923060 4.683596 2.392833 4.084732 6.222071 4.051236 0.000000 2.434322 5.023942 3.652809 5.191498 4.985923 4.534153 4.668305 4.481096 5.744435 5.854713 3.331390 4.740928 6.939215 5.441385 1.513438 0.000000 3.705804 2.216102 3.419089 4.684848 3.517476 5.633210 7.598302 3.634856 3.781080 2.589374 3.285147 4.456382 4.875589 1.355272 4.353691 5.819902 0.000000 3.061180 6.019289 3.509983 6.003030 5.338189 4.830753 4.749913 4.469450 5.514920 6.373398 3.440920 5.283579 6.665090 6.137221 2.577431 1.530233 6.403377 0.000000 4.073507 5.756832 5.149620 3.484058 3.004056 1.378637 2.245574 3.131284 4.102611 4.398448 4.126306 2.526766 3.985255 5.423494 5.268373 5.304879 6.432021 5.220492 0.000000 3.502609 5.196279 5.349082 2.853640 3.549791 1.361764 1.299791 3.926383 5.333396 4.800405 4.242170 2.448039 5.679776 5.400607 4.294883 4.122999 6.501960 4.539935 2.200801 0.000000 3.953053 2.219698 3.891206 5.216105 4.505532 6.328170 8.116713 4.624126 5.003602 3.698293 3.874727 5.181845 6.208213 2.230015 4.137192 5.646890 1.426974 6.445157 7.292016 6.965656 0.000000 3.573293 1.350551 4.272077 4.387957 4.265421 5.751500 7.440511 4.666408 5.404594 3.581649 3.931245 4.595173 6.536541 2.182000 3.683557 5.151845 2.218061 6.201270 6.886363 6.218760 1.352288 0.000000 4.724664 6.731170 5.922046 4.351509 4.236953 2.173019 1.373337 4.235149 5.259765 5.654712 4.961534 3.564230 5.201896 6.561098 5.679948 5.350462 7.559417 5.155385 1.356838 2.128969 8.293033 7.796783 0.000000 3.080854 6.134291 3.522384 5.535384 4.677903 3.917756 3.771992 3.743684 4.753138 5.921931 3.208860 4.626784 5.668767 6.036143 3.282034 2.544017 6.463676 1.496603 3.992629 3.778965 6.816252 6.600219 3.887850 0.000000 3.623311 6.546165 3.346174 6.014588 4.693153 4.279912 4.404405 3.494699 4.116691 5.922109 3.240680 4.942977 4.938042 6.170209 4.096071 3.682238 6.476853 2.515322 4.018908 4.490553 7.036166 7.042686 4.092756 1.328600 0.000000 2.658516 4.687696 2.917481 3.819349 2.083756 2.427993 3.867157 1.092282 2.108506 3.391506 2.074892 2.625307 2.755818 4.068912 3.949092 4.351166 4.706168 4.104895 2.354887 3.409346 5.617769 5.560008 3.321609 3.077136 2.751800 0.000000 3.953713 4.348480 2.885165 5.057621 2.854111 4.891788 6.779443 2.174281 1.091633 2.771423 2.800277 4.194630 2.159820 3.102856 5.091777 6.129386 3.007202 6.046217 5.028061 6.058027 4.306062 4.911658 6.226771 5.502431 4.946208 3.034497 0.000000 3.956202 5.438164 2.620351 5.622178 3.398859 4.722255 6.191793 2.113725 1.090495 3.982296 2.700294 4.527386 2.138546 4.400857 5.025160 5.683942 4.401388 5.189418 4.518702 5.762253 5.498013 5.995063 5.501973 4.427239 3.569645 2.364057 1.739669 0.000000 4.180792 2.711975 5.051805 2.406862 2.083666 3.854443 6.020892 3.391270 3.916960 1.088571 4.136528 2.502441 4.112155 2.139826 5.377874 6.502854 3.342372 7.143770 4.638390 4.921454 4.297379 3.961805 5.871634 6.667061 6.757305 4.149904 3.771074 4.969918 0.000000 4.176835 3.316359 4.221606 3.700028 2.081521 4.369886 6.548426 2.708267 2.580466 1.088691 3.589450 3.236633 2.845135 2.095169 5.438988 6.608423 2.733883 6.948041 4.816899 5.601902 4.068677 4.270811 6.140696 6.406717 6.186544 3.636049 2.196287 3.635425 1.738982 0.000000 5.776057 6.435709 4.889606 6.148492 4.016929 5.468144 7.132875 3.473343 2.152810 4.263368 4.680717 5.163293 1.089455 5.197221 7.061428 7.800446 5.365220 7.425883 4.993928 6.751063 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1.076446 3.246148 7.400145 7.171931 2.234633 4.486538 4.219925 2.257773 4.507886 4.003910 4.580567 4.477256 4.061945 2.370880 3.152577 6.436653 6.434171 5.676271 7.113962 6.516742 6.505892 6.330786 0.000000 3.595939 4.863365 5.680872 2.734784 3.925329 2.144589 2.138456 4.477097 5.960956 4.978912 4.571447 2.732860 6.424383 5.350883 4.188116 3.904094 6.446448 4.581249 3.247533 1.077858 6.693848 5.795586 3.204326 4.128331 5.063507 4.136766 6.535495 6.444372 4.979999 5.908849 7.512984 6.161081 6.279420 4.243172 5.237666 2.947189 4.673981 7.179224 4.985372 5.536047 4.224855 0.000000 4.623031 3.279702 4.419141 6.333898 5.513023 7.326313 9.053389 5.501181 5.819875 4.741736 4.582241 6.244182 7.114917 3.291497 4.527938 6.010124 2.259839 6.894815 8.281112 7.917257 1.078891 2.177241 9.251819 7.387212 7.632770 6.453062 5.077713 6.153121 5.363454 5.026245 7.560483 7.901126 7.115823 4.139888 4.120995 6.541676 6.209997 2.748612 7.842681 6.601713 8.334731 7.608821 0.000000 4.066202 2.082272 5.185176 4.851254 5.078554 6.264853 7.752919 5.574716 6.486901 4.506425 4.756827 5.200018 7.626574 3.205641 3.868771 5.118085 3.305813 6.436911 7.512095 6.509401 2.242403 1.077824 8.295715 6.970157 7.626958 6.341995 6.064672 7.031804 4.726614 5.295440 8.375058 8.204942 7.414926 2.957386 4.110996 5.248370 5.247771 4.337737 7.237211 6.561981 7.858868 5.899820 2.742930 0.000000 5.754804 7.837438 6.691899 5.419839 5.228736 3.245476 2.160724 5.083329 5.925583 6.668247 5.851573 4.626065 5.693061 7.612975 6.685766 6.187507 8.547900 5.701282 2.193726 3.174630 9.310601 8.881227 1.078387 4.330659 4.358981 4.082840 6.946967 6.061601 6.879408 7.059677 6.559082 4.793075 5.886863 7.320118 7.383150 5.623318 7.156206 8.819710 5.957134 6.475928 2.746896 4.192688 10.201249 9.341511 0.000000 3.278996 6.149329 4.312244 5.004812 4.539805 3.194862 2.707955 3.948124 5.169775 5.900866 3.691405 4.167737 5.869848 6.166117 3.638027 2.827870 6.786875 2.201888 3.290090 2.835581 7.147550 6.760930 2.983595 1.088052 2.088542 3.162373 5.979627 5.066307 6.452743 6.498808 6.787606 5.396037 6.293267 4.448086 4.258341 2.561069 3.765404 7.184082 2.570037 3.091598 4.036932 3.282670 7.838239 7.083188 3.516853 0.000000 4.164374 6.979838 3.981262 6.009930 4.667150 4.013578 4.131026 3.554347 4.100482 6.013829 3.724732 4.862648 4.590102 6.503285 4.872511 4.561665 6.907714 3.508531 3.401418 4.384094 7.616737 7.622571 3.480339 2.111218 1.085314 2.608924 5.075739 3.635760 6.753315 6.214975 5.259435 3.960806 5.340622 5.861057 5.080077 4.690137 5.523649 6.940633 4.059402 3.744358 3.510609 5.157761 8.252087 8.223758 3.616087 2.423217 0.000000 3.955088 6.893175 3.110527 6.750957 5.234119 5.138470 5.470103 3.902188 4.323437 6.344854 3.397222 5.659463 5.276168 6.437776 4.241514 4.030862 6.504423 2.795457 4.903077 5.466301 7.013747 7.211371 5.111241 2.115498 1.086568 3.360020 5.037197 3.597833 7.250273 6.526962 5.807160 4.968179 6.124114 5.325519 4.077387 4.581444 4.806918 6.475722 3.447695 2.481426 5.012738 5.984601 7.438328 7.787280 5.384008 3.069755 1.852110 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2998028 0.2124405 0.1864061 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. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2460.1852439289 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 -0.0672890543 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2376.2914418719 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 -0.0598862539 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2448.6691535290 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 -0.0654059716 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2454.5999723529 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 -0.0665367902 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2446.9731026918 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 -0.0659481598 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2449.4213009818 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 -0.0657571504 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2454.2299934069 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 -0.0665086520 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2457.3711902736 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 -0.0669213816 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2448.8423110741 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 -0.0658936174 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2450.2175371633 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 -0.0661347368 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2450.9328620015 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 -0.0661726762 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2450.9388809926 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 -0.0662103214 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2451.1308524203 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 -0.0662126246 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2450.9674281219 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 -0.0661954293 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2450.8852499728 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 -0.0661854718 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2450.8309516287 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 -0.0661800351 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 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 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 -1164.60975782807 -1164.83357131985 -0.223813491782 -1165.20149693369 -0.367925613837 -1165.27059413752 -0.069097203829 -1165.28374879771 -0.013154660194 -1165.28438223116 -0.000633433445 -1165.28444979303 -0.000067561875 -1165.28445446321 -0.000004670174 -1165.28445480505 -0.000000341844 -1165.28445489755 -0.000000092504 -1165.28445490013 -0.000000002578 -1165.28445490063 -0.000000000497 -1165.28445490088 -0.000000000248 -1165.28445490075 0.000000000126 -1165.28445490 14 1.161119205643e+03 -7.661077028127e+03 2.862879601817e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245690984 LenY= 4245181902 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. 1.25300642e+00 -2.87724500e-02 1.69971596e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 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 0.003713868 0.005316220 -0.007436815 0.011003606 0.004849761 -0.013657992 -0.006249458 -0.010937331 0.010626984 -0.006068022 0.004031443 -0.019769713 0.001951176 0.002686553 -0.001519292 -0.002495972 0.000207244 0.000656076 0.013470633 -0.005553727 -0.004610497 0.004820622 -0.000959420 0.007589196 -0.002400638 -0.000695473 0.004365597 -0.008368405 0.006376248 -0.000594648 0.001949128 0.009257744 0.000561704 0.001280352 -0.000008684 0.011540011 0.001681040 0.003926515 0.002106943 -0.000594753 0.009791351 0.010998466 -0.003394926 -0.011214714 -0.006044917 0.001722170 -0.001755237 -0.003848468 -0.004622185 0.000004126 0.006887836 0.000675468 -0.002465709 0.001558056 0.001104414 0.006960534 0.009675455 -0.005799542 -0.007840252 -0.013568846 -0.005023603 -0.003912700 0.003162267 -0.006156826 -0.012919609 -0.008290419 0.008182967 0.004173290 0.009420352 0.002665459 0.000385767 -0.000424222 0.001011543 0.001369044 0.003533894 -0.001678110 -0.000704424 -0.001327873 -0.000482078 -0.000518931 -0.001511880 0.000706240 -0.001715614 -0.000143674 0.001206368 -0.001299729 -0.001723116 -0.000103250 -0.001230402 0.000110965 -0.001417475 0.000399166 0.002190839 0.002055534 -0.000445328 -0.000650248 -0.000430268 0.000637340 -0.001648258 -0.000645031 0.001799693 -0.000482038 -0.000276495 0.001754221 0.002111051 0.000259251 0.001824554 -0.000079547 -0.000632039 -0.001757724 -0.000513639 0.000907019 0.000284893 0.000295683 0.001597588 -0.000982072 -0.000371663 -0.001306243 0.000106576 0.000803525 -0.001696111 -0.001024513 -0.000193322 -0.001584749 0.000330373 0.000538863 -0.000484561 -0.000703680 -0.000037480 0.000795531 0.000463415 -0.000237152 0.000445797 0.000171144 0.000339305 -0.000141447 0.000803863 -0.001308094 0.000347882 0.001706539 0.000268654 -0.001501470 -0.000972347 0.000652090 0.019769713 0.004839764 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1165.28866708151 -1165.28866946916 -0.000002387650 -1165.28866947667 -0.000000007509 -1165.28866950256 -0.000000025891 -1165.28866950390 -0.000000001339 -1165.28866950436 -0.000000000455 -1165.28866950434 0.000000000017 -1165.28866950416 0.000000000182 -1165.28866950 8 1.160428856688e+03 -7.618538865602e+03 2.842043557823e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245690984 LenY= 4245181902 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) PT240590.500S Mon Jan 10 17:55:14 2022 1.38598733e+00 2.56114075e-02 1.81426926e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1165.2886695 4.167E-9 1.341E-5 -6.4505168,10.0895434,-3.6390265,0.1116371,6.1584359,19.6399989 C01 [X(C18H23N3O4)] -1.585256 -0.2328908 1.6266269 0.000018869 0.000023510 0.000002771 0.000019440 0.000014631 -0.000010818 0.000022545 0.000029673 -0.000040124 0.000001969 -0.000003112 0.000022988 0.000004075 0.000020427 -0.000005858 -0.000021903 0.000022424 0.000008302 -0.000034828 -0.000005580 -0.000020569 0.000007492 -0.000029327 0.000017570 0.000013002 -0.000008334 -0.000021447 -0.000032193 -0.000010592 0.000002569 -0.000033855 -0.000032252 0.000035231 0.000016655 -0.000033330 -0.000035616 -0.000000310 0.000002873 -0.000004339 0.000016258 -0.000014978 0.000001612 -0.000013597 -0.000031257 0.000001187 0.000004781 0.000004843 0.000000851 -0.000012982 0.000016885 -0.000010337 0.000004625 -0.000004793 -0.000002539 0.000016132 -0.000011514 -0.000005271 0.000034750 0.000017523 0.000020014 0.000013669 0.000006937 -0.000004920 -0.000027577 -0.000026234 0.000021696 -0.000017591 0.000003312 0.000002557 -0.000000929 0.000004749 0.000002583 0.000001847 0.000000982 0.000000044 -0.000001253 0.000008305 -0.000001039 -0.000003437 0.000002651 0.000005963 -0.000004576 0.000000910 0.000001044 -0.000000219 -0.000004365 0.000003652 -0.000000692 0.000001883 0.000008881 0.000002728 0.000001740 -0.000004556 -0.000005010 0.000004964 0.000002965 -0.000004594 -0.000003737 -0.000000064 -0.000002928 0.000005290 0.000005574 0.000003489 0.000005535 0.000004204 0.000004578 -0.000002670 -0.000000994 -0.000000158 0.000011496 0.000000004 0.000009479 -0.000003845 0.000005889 -0.000003719 0.000002054 0.000008868 0.000000057 0.000000395 -0.000001849 -0.000006317 0.000006165 0.000000079 0.000004462 -0.000001098 -0.000002451 -0.000001323 -0.000000564 -0.000001331 0.000006344 0.000002273 -0.000001872 -0.000000312 -0.000001936 -0.000004642 0.000000920 0.000005052 -0.000002256 -0.000000211 -0.000000293 -0.000002158 0.000002348 0.000002326 -0.000002049 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-CIBELES2-315 PAULAPLA Optimization pefurazoate CONF8 water 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 CONF8 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 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/water/CONF8/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 1.3299 1.4618 1.3786 1.3713 1.2147 1.2257 1.4788 1.4847 1.3569 1.4312 1.3922 1.3734 1.3114 1.389 1.5299 1.5367 1.089 1.5278 1.0926 1.0917 1.4872 1.0879 1.0878 1.0929 1.0938 1.0929 1.3599 1.5186 1.0895 1.0894 1.5407 1.0955 1.095 1.4355 1.0787 1.5037 1.0972 1.0953 1.3627 1.0764 1.0779 1.3575 1.0789 1.0778 1.0784 1.3325 1.0881 1.0853 1.0866 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 48 120.2783 106.98 116.7286 122.8541 116.2993 130.0028 122.935 106.8292 105.5099 113.7655 111.7586 108.0476 112.4353 107.3536 102.6751 112.9367 110.3615 106.2861 110.9611 109.7062 106.2672 113.6247 107.5657 108.0454 111.0965 108.4767 107.8426 125.2394 110.7649 123.8007 124.8349 118.0251 117.1152 110.14 110.9955 111.9502 107.9765 107.7077 107.9205 117.6888 109.5965 132.6164 109.9864 104.7609 109.1483 111.2495 112.1087 109.3132 115.2145 109.1563 106.232 109.9595 109.0102 106.8963 106.836 125.5973 127.5534 114.4404 107.1758 110.0023 107.7491 110.2872 106.8374 105.3378 122.2266 132.3901 111.6551 121.5952 126.7447 106.2953 127.4198 126.2846 110.2905 115.9525 133.7556 110.6669 121.7475 127.5826 125.675 115.3923 118.9283 121.3268 121.643 117.028 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 -2.6187 172.4507 -110.5481 129.8054 12.8345 176.4629 -0.3855 0.4249 -179.9487 -51.9912 76.6719 -171.0853 151.7004 -79.6365 32.6064 -64.8877 171.7078 55.5305 92.9941 -30.4104 -146.5877 152.301 -29.5524 -4.1011 174.0455 135.0659 -43.2109 -38.6284 143.0948 -174.5785 3.2502 -0.105 177.7237 175.2452 -5.5143 0.2879 179.5284 -0.3395 -179.5323 0.2698 -179.1362 -57.6662 67.1808 -178.0032 174.0162 -61.1368 53.6792 61.8227 -173.3303 -58.5143 38.6287 -146.2172 167.9922 -16.8537 -76.9449 98.2092 -176.6403 -57.1123 63.5518 58.8394 178.3674 -60.9685 -58.2796 61.2485 -178.0875 -73.9501 102.0139 47.5043 -136.5316 165.8752 -18.1608 0.2048 178.9616 -176.002 2.7547 68.4014 -55.8617 -170.7965 -175.9834 59.7534 -55.1813 -53.2321 -177.4953 67.57 -75.4352 165.1614 49.3664 48.4058 -70.9976 173.2074 165.2889 45.8855 -69.9095 0.0554 179.8544 -178.6695 1.1296 129.8269 -50.9511 -111.0918 68.1302 5.1762 -175.6019 -0.0978 179.2648 -177.6107 1.7519 -0.2981 -179.8331 179.8999 0.365 178.8283 -1.7277 -0.3687 179.0754 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00184 0.00248 0.00310 0.00383 0.00469 0.00553 0.00604 0.00666 0.00799 0.00842 0.01054 0.01193 0.01240 0.01340 0.01503 0.01803 0.02053 0.02072 0.02244 0.02555 0.02654 0.03064 0.03283 0.03591 0.03710 0.03829 0.03912 0.04205 0.04289 0.04349 0.04397 0.04479 0.04554 0.04711 0.04749 0.04977 0.05202 0.05360 0.05465 0.05909 0.06043 0.06182 0.06429 0.06653 0.07058 0.07176 0.07378 0.07964 0.08911 0.08988 0.09458 0.09949 0.10142 0.10253 0.10307 0.10604 0.10686 0.10725 0.11123 0.11287 0.11795 0.12173 0.12257 0.13039 0.13278 0.14514 0.15618 0.15806 0.16095 0.16421 0.17822 0.18489 0.19593 0.20030 0.20528 0.20730 0.21423 0.22047 0.22404 0.23313 0.23578 0.23904 0.24410 0.24974 0.25882 0.26954 0.27237 0.27977 0.28601 0.29008 0.29514 0.30201 0.31004 0.31677 0.32209 0.32537 0.32680 0.32788 0.33180 0.33330 0.33349 0.33453 0.33629 0.33871 0.34056 0.34245 0.34292 0.34369 0.34474 0.34805 0.35007 0.35204 0.35344 0.35478 0.36102 0.37036 0.37126 0.37396 0.37518 0.37542 0.37843 0.38543 0.39923 0.41839 0.42473 0.43171 0.45833 0.46408 0.47219 0.48648 0.51241 0.54178 0.57479 0.58084 0.61664 0.76332 0.80296 0.96685 Angle between quadratic step and forces= 74.25 degrees. 1 2 0.00058700 0.00000052 0.00000014 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 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 2.51314 2.76232 2.60522 2.59141 2.29551 2.31620 2.79454 2.80570 2.56414 2.70462 2.63082 2.59541 2.47828 2.62492 2.89104 2.90394 2.05793 2.88716 2.06473 2.06308 2.81043 2.05581 2.05571 2.06520 2.06700 2.06530 2.56981 2.86967 2.05884 2.05861 2.91146 2.07013 2.06922 2.71271 2.03845 2.84166 2.07347 2.06973 2.57515 2.03419 2.03686 2.56534 2.03881 2.03679 2.03786 2.51805 2.05612 2.05095 2.05332 2.09925 1.86715 2.03730 2.14421 2.02981 2.26898 2.14562 1.86452 1.84150 1.98558 1.95056 1.88579 1.96237 1.87367 1.79202 1.97112 1.92617 1.85504 1.93664 1.91473 1.85471 1.98313 1.87738 1.88575 1.93900 1.89328 1.88221 2.18584 1.93321 2.16073 2.17878 2.05993 2.04405 1.92231 1.93724 1.95390 1.88455 1.87985 1.88357 2.05406 1.91282 2.31459 1.91963 1.82842 1.90500 1.94167 1.95667 1.90787 2.01087 1.90514 1.85410 1.91915 1.90259 1.86569 1.86464 2.19209 2.22623 1.99736 1.87057 1.91990 1.88058 1.92488 1.86467 1.83849 2.13326 2.31064 1.94875 2.12224 2.21211 1.85520 2.22389 2.20408 1.92493 2.02375 2.33448 1.93150 2.12489 2.22674 2.19344 2.01398 2.07569 2.11755 2.12307 2.04252 -0.04571 3.00983 -1.92943 2.26553 0.22400 3.07986 -0.00673 0.00742 -3.14070 -0.90742 1.33818 -2.98600 2.64767 -1.38992 0.56909 -1.13250 2.99687 0.96919 1.62305 -0.53076 -2.55844 2.65815 -0.51579 -0.07158 3.03767 2.35734 -0.75417 -0.67419 2.49748 -3.04697 0.05673 -0.00183 3.10186 3.05861 -0.09624 0.00502 3.13336 -0.00593 -3.13343 0.00471 -3.12652 -1.00647 1.17253 -3.10674 3.03716 -1.06704 0.93688 1.07901 -3.02518 -1.02127 0.67420 -2.55197 2.93202 -0.29415 -1.34294 1.71407 -3.08296 -0.99680 1.10919 1.02694 3.11310 -1.06410 -1.01717 1.06899 -3.10821 -1.29067 1.78048 0.82911 -2.38293 2.89507 -0.31697 0.00358 3.12347 -3.07181 0.04808 1.19383 -0.97497 -2.98096 -3.07149 1.04289 -0.96310 -0.92908 -3.09788 1.17932 -1.31659 2.88261 0.86161 0.84484 -1.23914 3.02304 2.88484 0.80085 -1.22015 0.00097 3.13905 -3.11837 0.01971 2.26591 -0.88926 -1.93892 1.18910 0.09034 -3.06483 -0.00171 3.12876 -3.09989 0.03058 -0.00520 -3.13868 3.13985 0.00637 3.12114 -0.03015 -0.00643 3.12545 -0.00001 0.00000 0.00000 0.00002 -0.00005 -0.00002 0.00001 0.00000 0.00001 -0.00002 -0.00001 -0.00000 -0.00004 -0.00000 -0.00002 -0.00002 -0.00000 0.00000 0.00000 -0.00000 -0.00002 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00002 0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00007 -0.00002 0.00009 -0.00007 -0.00003 0.00009 0.00002 0.00007 -0.00012 0.00002 0.00004 -0.00010 0.00003 -0.00006 -0.00005 -0.00001 0.00001 0.00001 0.00000 -0.00005 -0.00000 0.00002 -0.00001 -0.00001 -0.00001 -0.00003 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00003 -0.00000 0.00001 0.00002 -0.00002 0.00000 -0.00004 0.00001 0.00000 -0.00004 0.00000 -0.00000 -0.00001 -0.00001 0.00001 -0.00001 -0.00000 -0.00005 -0.00005 -0.00008 -0.00005 -0.00003 0.00020 -0.00011 -0.00005 -0.00001 -0.00007 -0.00005 -0.00002 0.00001 0.00004 0.00011 0.00005 0.00003 0.00005 -0.00009 0.00002 -0.00006 0.00013 -0.00004 -0.00003 0.00001 -0.00006 -0.00001 0.00002 -0.00008 0.00005 -0.00005 0.00003 0.00001 -0.00000 0.00008 -0.00003 -0.00005 -0.00003 0.00002 0.00015 0.00005 -0.00016 -0.00019 0.00002 -0.00003 0.00015 0.00000 0.00005 -0.00017 0.00005 0.00004 0.00003 0.00007 -0.00002 -0.00001 -0.00005 0.00006 -0.00005 0.00012 -0.00005 0.00004 -0.00001 -0.00003 0.00001 -0.00001 -0.00000 0.00004 0.00001 -0.00006 0.00001 0.00002 -0.00003 0.00000 -0.00009 0.00009 0.00001 -0.00004 0.00004 -0.00002 0.00002 0.00000 -0.00000 -0.00001 0.00001 0.00017 0.00015 -0.00093 -0.00102 -0.00107 0.00043 -0.00007 0.00005 0.00009 -0.00012 -0.00021 -0.00012 0.00034 0.00025 0.00034 -0.00002 -0.00009 -0.00004 -0.00045 -0.00052 -0.00047 -0.00060 -0.00087 -0.00014 -0.00041 0.00121 0.00146 0.00061 0.00087 -0.00052 -0.00069 -0.00000 -0.00018 0.00049 0.00045 0.00000 -0.00005 -0.00000 0.00005 0.00000 0.00001 0.00034 0.00028 0.00025 0.00047 0.00041 0.00037 0.00031 0.00025 0.00022 0.00029 0.00027 0.00016 0.00014 0.00027 0.00025 -0.00011 -0.00012 -0.00006 -0.00012 -0.00013 -0.00007 -0.00000 -0.00001 0.00005 0.00045 0.00111 0.00050 0.00116 0.00046 0.00112 0.00007 -0.00020 -0.00056 -0.00083 0.00023 0.00027 0.00025 0.00022 0.00026 0.00024 0.00040 0.00044 0.00042 0.00011 0.00001 0.00001 0.00008 -0.00002 -0.00002 0.00011 0.00001 0.00001 -0.00004 0.00002 0.00024 0.00030 0.00002 0.00006 0.00017 0.00020 0.00015 0.00018 0.00000 -0.00001 0.00020 0.00019 -0.00000 -0.00006 -0.00006 -0.00012 0.00002 0.00001 -0.00001 -0.00002 -0.00000 0.00007 -0.00002 0.00009 -0.00007 -0.00003 0.00009 0.00002 0.00007 -0.00012 0.00002 0.00004 -0.00010 0.00003 -0.00006 -0.00005 -0.00001 0.00001 0.00001 0.00000 -0.00005 -0.00000 0.00002 -0.00001 -0.00001 -0.00001 -0.00003 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00003 -0.00000 0.00001 0.00002 -0.00002 0.00000 -0.00004 0.00001 0.00000 -0.00004 0.00000 -0.00000 -0.00001 -0.00001 0.00001 -0.00001 -0.00000 -0.00005 -0.00005 -0.00008 -0.00005 -0.00003 0.00020 -0.00011 -0.00005 -0.00001 -0.00007 -0.00005 -0.00002 0.00001 0.00004 0.00011 0.00005 0.00003 0.00005 -0.00009 0.00002 -0.00006 0.00013 -0.00004 -0.00003 0.00001 -0.00006 -0.00001 0.00002 -0.00008 0.00005 -0.00005 0.00003 0.00001 -0.00000 0.00008 -0.00003 -0.00005 -0.00003 0.00002 0.00015 0.00005 -0.00016 -0.00019 0.00002 -0.00003 0.00015 0.00000 0.00005 -0.00017 0.00005 0.00004 0.00003 0.00007 -0.00002 -0.00001 -0.00005 0.00006 -0.00005 0.00012 -0.00005 0.00004 -0.00001 -0.00003 0.00001 -0.00001 -0.00000 0.00004 0.00001 -0.00006 0.00001 0.00002 -0.00003 0.00000 -0.00009 0.00009 0.00001 -0.00004 0.00004 -0.00002 0.00002 0.00000 -0.00000 -0.00001 0.00001 0.00017 0.00015 -0.00093 -0.00102 -0.00107 0.00043 -0.00007 0.00005 0.00009 -0.00012 -0.00021 -0.00012 0.00034 0.00025 0.00034 -0.00002 -0.00009 -0.00004 -0.00045 -0.00052 -0.00047 -0.00060 -0.00087 -0.00014 -0.00041 0.00121 0.00146 0.00061 0.00087 -0.00052 -0.00069 -0.00000 -0.00017 0.00049 0.00045 0.00000 -0.00005 -0.00000 0.00005 0.00000 0.00001 0.00034 0.00028 0.00025 0.00047 0.00041 0.00037 0.00031 0.00025 0.00022 0.00029 0.00027 0.00016 0.00014 0.00027 0.00025 -0.00011 -0.00012 -0.00006 -0.00012 -0.00013 -0.00007 -0.00000 -0.00001 0.00005 0.00045 0.00111 0.00050 0.00116 0.00046 0.00112 0.00007 -0.00020 -0.00056 -0.00083 0.00023 0.00027 0.00025 0.00022 0.00026 0.00024 0.00040 0.00044 0.00042 0.00011 0.00001 0.00001 0.00008 -0.00002 -0.00002 0.00011 0.00001 0.00001 -0.00004 0.00002 0.00024 0.00030 0.00002 0.00006 0.00017 0.00020 0.00015 0.00018 0.00000 -0.00001 0.00020 0.00019 -0.00000 -0.00006 -0.00006 -0.00012 0.00002 0.00001 -0.00001 -0.00002 2.51314 2.76239 2.60520 2.59150 2.29544 2.31617 2.79463 2.80573 2.56421 2.70450 2.63084 2.59545 2.47817 2.62496 2.89099 2.90389 2.05792 2.88718 2.06474 2.06309 2.81038 2.05581 2.05573 2.06519 2.06699 2.06529 2.56978 2.86966 2.05883 2.05860 2.91145 2.07014 2.06919 2.71270 2.03846 2.84168 2.07345 2.06973 2.57511 2.03420 2.03686 2.56530 2.03881 2.03679 2.03785 2.51805 2.05613 2.05094 2.05331 2.09920 1.86710 2.03722 2.14416 2.02977 2.26917 2.14551 1.86448 1.84148 1.98552 1.95050 1.88577 1.96237 1.87372 1.79213 1.97117 1.92620 1.85509 1.93655 1.91476 1.85465 1.98325 1.87734 1.88571 1.93901 1.89321 1.88220 2.18586 1.93313 2.16078 2.17873 2.05995 2.04406 1.92231 1.93732 1.95387 1.88450 1.87983 1.88359 2.05421 1.91287 2.31443 1.91943 1.82844 1.90497 1.94182 1.95667 1.90792 2.01070 1.90519 1.85414 1.91919 1.90266 1.86567 1.86463 2.19204 2.22628 1.99731 1.87069 1.91985 1.88062 1.92486 1.86464 1.83850 2.13325 2.31064 1.94879 2.12225 2.21206 1.85522 2.22391 2.20405 1.92493 2.02366 2.33457 1.93151 2.12485 2.22677 2.19342 2.01399 2.07569 2.11755 2.12306 2.04253 -0.04553 3.00999 -1.93036 2.26451 0.22293 3.08029 -0.00680 0.00746 -3.14060 -0.90753 1.33797 -2.98612 2.64802 -1.38967 0.56943 -1.13252 2.99678 0.96916 1.62260 -0.53128 -2.55891 2.65755 -0.51666 -0.07171 3.03726 2.35855 -0.75271 -0.67358 2.49834 -3.04749 0.05603 -0.00183 3.10169 3.05910 -0.09580 0.00503 3.13332 -0.00593 -3.13338 0.00471 -3.12651 -1.00612 1.17281 -3.10649 3.03762 -1.06663 0.93725 1.07932 -3.02494 -1.02105 0.67449 -2.55170 2.93218 -0.29401 -1.34267 1.71433 -3.08307 -0.99692 1.10913 1.02682 3.11297 -1.06417 -1.01717 1.06898 -3.10816 -1.29022 1.78159 0.82961 -2.38176 2.89553 -0.31585 0.00364 3.12327 -3.07237 0.04725 1.19406 -0.97470 -2.98071 -3.07127 1.04316 -0.96285 -0.92867 -3.09743 1.17974 -1.31648 2.88262 0.86161 0.84492 -1.23916 3.02301 2.88495 0.80086 -1.22014 0.00093 3.13907 -3.11813 0.02002 2.26593 -0.88921 -1.93875 1.18930 0.09049 -3.06465 -0.00171 3.12875 -3.09969 0.03077 -0.00521 -3.13874 3.13978 0.00625 3.12116 -0.03014 -0.00645 3.12543 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000055 0.000008 0.002666 0.000587 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -7.332097e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2450.8309516287 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 -0.0661800351 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 3.101484 0.000000 2.260180 4.300790 0.000000 3.557213 3.155097 5.333472 0.000000 2.701727 3.136255 3.582045 2.289849 0.000000 3.259758 4.652518 4.779548 2.280170 2.379032 0.000000 4.585987 6.490197 6.153917 4.077446 4.560275 2.221610 0.000000 2.362024 3.897423 2.431851 3.597764 1.478808 2.883939 4.727743 0.000000 3.701970 4.790796 2.847066 4.805880 2.520089 4.181738 5.998738 1.529875 0.000000 3.451211 2.453132 4.078208 2.735466 1.484714 3.725658 5.925793 2.523145 3.011147 0.000000 1.329895 3.562384 1.214729 4.142683 2.496623 3.624005 5.149743 1.536701 2.548804 3.209474 0.000000 2.903768 3.395663 4.443812 1.225682 1.356884 1.431225 3.576696 2.491013 3.753295 2.414679 3.241103 0.000000 4.907523 5.738992 4.344349 5.105204 3.029778 4.380737 6.156258 2.548836 1.527820 3.520715 3.914856 4.083242 0.000000 3.136191 1.378624 3.703180 3.407105 2.487158 4.562163 6.616365 3.100501 3.655593 1.487218 3.052251 3.271392 4.585528 0.000000 1.461758 3.692424 2.781435 4.652076 4.137962 4.451588 5.332564 3.751739 4.964786 4.714925 2.421915 4.209870 6.273604 4.054550 0.000000 2.441353 4.988872 3.756725 5.235352 4.982742 4.562385 4.767954 4.533772 5.831682 5.845897 3.396435 4.766974 7.014263 5.409968 1.518566 0.000000 3.622903 2.237736 3.468767 4.735628 3.526525 5.660546 7.647162 3.662628 3.866067 2.607652 3.275674 4.483330 4.998261 1.359885 4.259837 5.739642 0.000000 3.094099 6.069322 3.678560 6.038578 5.380496 4.816798 4.754644 4.572672 5.681172 6.439416 3.557303 5.308159 6.803288 6.200690 2.583239 1.540678 6.444704 0.000000 4.147425 5.824423 5.170258 3.516158 3.064157 1.392168 2.263305 3.162002 4.121493 4.481251 4.164946 2.558945 3.983320 5.495841 5.362550 5.339838 6.486971 5.203847 0.000000 3.645607 5.224391 5.466991 2.852083 3.582403 1.373431 1.311448 3.997078 5.397560 4.839433 4.355789 2.464175 5.705521 5.443004 4.477947 4.197399 6.530008 4.540360 2.220720 0.000000 3.873760 2.239304 3.986295 5.274214 4.515910 6.349523 8.149748 4.665824 5.106090 3.718712 3.893745 5.211995 6.336040 2.245162 4.028512 5.537064 1.435503 6.463198 7.337186 6.982093 0.000000 3.562737 1.371313 4.429541 4.457530 4.289766 5.788747 7.479839 4.737301 5.519259 3.606083 4.012939 4.641109 6.658940 2.210275 3.667174 5.070094 2.235421 6.226557 6.946626 6.243650 1.357520 0.000000 4.832308 6.794788 5.982399 4.372861 4.302043 2.190598 1.389049 4.298962 5.316607 5.736895 5.038171 3.597318 5.227726 6.636292 5.810484 5.423125 7.619058 5.148175 1.362709 2.150255 8.338442 7.852700 0.000000 3.076051 6.145414 3.605709 5.519097 4.681395 3.859287 3.757665 3.800149 4.870382 5.950774 3.262869 4.602812 5.762232 6.060020 3.272691 2.559698 6.470868 1.503744 3.936672 3.746804 6.803861 6.594184 3.856518 0.000000 3.613050 6.611073 3.390122 6.035053 4.739574 4.245017 4.398533 3.570511 4.266537 6.004729 3.279269 4.952024 5.073243 6.246061 4.060767 3.687846 6.538718 2.524657 3.971894 4.479978 7.078134 7.090700 4.062526 1.332497 0.000000 2.669822 4.733334 2.909204 3.838747 2.090614 2.431848 3.945001 1.089012 2.126105 3.422510 2.069250 2.626250 2.771634 4.099982 3.980866 4.398727 4.719726 4.182940 2.365390 3.463539 5.634589 5.599649 3.378232 3.122525 2.813927 0.000000 3.957059 4.439820 2.926422 5.071743 2.843526 4.898348 6.848451 2.167374 1.092607 2.778162 2.809738 4.189565 2.173099 3.161866 5.119160 6.205916 3.102271 6.223187 5.039923 6.106235 4.425973 5.031214 6.273993 5.620525 5.102904 3.039630 0.000000 3.962293 5.529302 2.591174 5.663187 3.417493 4.748954 6.296844 2.114044 1.091738 4.018490 2.687177 4.547987 2.156618 4.457669 5.043230 5.787387 4.456030 5.384708 4.539533 5.844483 5.575697 6.093699 5.572648 4.582460 3.756105 2.389575 1.747555 0.000000 4.183412 2.682115 5.111820 2.372796 2.088734 3.874609 6.041755 3.416511 3.955495 1.087887 4.164834 2.491534 4.178586 2.135422 5.404144 6.457370 3.368009 7.163457 4.709030 4.915248 4.312791 3.962596 5.928006 6.653765 6.806994 4.164804 3.776152 5.001771 0.000000 4.169593 3.333358 4.258320 3.702528 2.094849 4.406864 6.614525 2.729866 2.615464 1.087834 3.600114 3.243511 2.929458 2.102534 5.449759 6.608565 2.771529 7.036093 4.895102 5.639878 4.108679 4.307894 6.223789 6.457837 6.294630 3.664655 2.182744 3.660856 1.758438 0.000000 5.809399 6.536387 4.912412 6.140962 4.046162 5.468373 7.187359 3.489359 2.162956 4.320602 4.702878 5.154558 1.092858 5.286411 7.114259 7.898694 5.495839 7.604985 4.998244 6.785867 6.875641 7.362078 6.193215 6.586243 5.757908 3.743068 2.505450 2.482593 4.979928 3.536569 0.000000 5.084321 6.324303 4.691617 5.224949 3.343294 4.057399 5.548147 2.792013 2.174439 4.182731 4.193011 4.123396 1.093811 5.305573 6.444330 6.959102 5.831895 6.594839 3.343420 5.312391 7.097154 7.300754 4.468984 5.383012 4.634352 2.571058 3.083127 2.514711 4.759452 3.789877 1.768789 0.000000 5.111394 5.414510 4.915123 4.587571 2.766998 4.248652 6.187873 2.855569 2.185636 3.013428 4.302523 3.738240 1.092908 4.287383 6.538087 7.347000 4.890342 7.332409 4.009401 5.620414 6.253585 6.460764 5.334048 6.324340 5.811743 3.208443 2.545713 3.078493 3.443760 2.382177 1.765039 1.768201 0.000000 2.033534 3.170093 3.576946 4.497712 4.392570 4.795683 5.754399 4.336174 5.573557 4.722851 3.128203 4.341924 6.845657 3.872520 1.089492 2.166169 4.133421 3.521575 5.893715 4.751278 3.628206 2.986727 6.372315 4.245956 5.102690 4.697307 5.594899 5.805278 5.265761 5.565132 7.708169 7.099713 6.961017 0.000000 2.090005 4.110552 2.354765 5.507441 4.646324 5.278247 6.229651 4.017488 4.967596 5.086224 2.504299 4.980152 6.401081 4.278156 1.089370 2.176695 4.136471 2.821192 6.059228 5.439469 3.839634 3.823695 6.569609 3.639183 4.182187 4.343738 5.001878 4.884281 5.902753 5.664171 7.118158 6.656634 6.778049 1.777297 0.000000 2.648720 4.969678 4.416746 4.660873 4.825224 3.982570 3.957058 4.634506 6.067194 5.775011 3.781366 4.318348 7.088210 5.508210 2.144263 1.095468 6.076855 2.173934 4.855722 3.367109 5.936887 5.263491 4.812847 2.738270 3.995499 4.401060 6.517978 6.161911 6.230373 6.632076 8.055297 6.953581 7.305299 2.491869 3.067800 0.000000 3.353497 5.532354 4.511554 6.072979 5.964820 5.583615 5.656030 5.552157 6.808345 6.706084 4.310143 5.732260 8.048082 6.100377 2.105856 1.094984 6.316411 2.161417 6.404065 5.108531 5.881405 5.385124 6.417710 3.469228 4.587236 5.476266 7.099213 6.731246 7.292822 7.491356 8.907619 8.029677 8.377711 2.417333 2.511543 1.759631 0.000000 4.202908 3.276803 3.468332 5.454622 3.886257 6.141676 8.160102 3.765272 3.534871 3.003002 3.522729 5.039440 4.639657 2.172698 4.903786 6.350038 1.078701 6.846268 6.777822 7.130833 2.260943 3.282855 7.965155 6.774963 6.632277 4.835785 2.580469 4.031566 3.858171 2.766210 4.941835 5.568930 4.638109 4.954264 4.624753 6.770787 6.967165 0.000000 4.106015 7.003343 4.758201 6.804378 6.348708 5.495768 5.003277 5.594215 6.712269 7.452995 4.645811 6.137750 7.765793 7.229580 3.475498 2.139163 7.502306 1.097232 5.820513 4.991073 7.445359 7.134875 5.521294 2.114507 3.149249 5.107678 7.297386 6.384171 8.122934 8.082710 8.570888 7.468399 8.300045 4.280375 3.736755 2.543173 2.365226 7.930629 0.000000 3.389357 6.296769 3.306499 6.684919 5.732239 5.551978 5.719656 4.737587 5.625811 6.668900 3.556262 5.896902 6.865551 6.305216 2.769514 2.174319 6.319242 1.095253 5.879210 5.464029 6.310895 6.288879 5.960422 2.145444 2.662866 4.475320 6.070399 5.176537 7.503123 7.152973 7.552647 6.748722 7.493760 3.768251 2.563674 3.076478 2.561436 6.601076 1.760593 0.000000 4.539732 6.031577 5.161488 3.931139 2.985884 2.166836 3.321966 2.973496 3.553007 4.299394 4.251800 2.892755 3.103518 5.464746 5.867296 6.025310 6.381462 5.803185 1.076446 3.246148 7.400145 7.171931 2.234633 4.486538 4.219925 2.257773 4.507886 4.003910 4.580567 4.477256 4.061945 2.370880 3.152577 6.436653 6.434171 5.676271 7.113962 6.516742 6.505892 6.330786 0.000000 3.595939 4.863365 5.680872 2.734784 3.925329 2.144589 2.138456 4.477097 5.960956 4.978912 4.571447 2.732860 6.424383 5.350883 4.188116 3.904094 6.446448 4.581249 3.247533 1.077858 6.693848 5.795586 3.204326 4.128331 5.063507 4.136766 6.535495 6.444372 4.979999 5.908849 7.512984 6.161081 6.279420 4.243172 5.237666 2.947189 4.673981 7.179224 4.985372 5.536047 4.224855 0.000000 4.623031 3.279702 4.419141 6.333898 5.513023 7.326313 9.053389 5.501181 5.819875 4.741736 4.582241 6.244182 7.114917 3.291497 4.527938 6.010124 2.259839 6.894815 8.281112 7.917257 1.078891 2.177241 9.251819 7.387212 7.632770 6.453062 5.077713 6.153121 5.363454 5.026245 7.560483 7.901126 7.115823 4.139888 4.120995 6.541676 6.209997 2.748612 7.842681 6.601713 8.334731 7.608821 0.000000 4.066202 2.082272 5.185176 4.851254 5.078554 6.264853 7.752919 5.574716 6.486901 4.506425 4.756827 5.200018 7.626574 3.205641 3.868771 5.118085 3.305813 6.436911 7.512095 6.509401 2.242403 1.077824 8.295715 6.970157 7.626958 6.341995 6.064672 7.031804 4.726614 5.295440 8.375058 8.204942 7.414926 2.957386 4.110996 5.248370 5.247771 4.337737 7.237211 6.561981 7.858868 5.899820 2.742930 0.000000 5.754804 7.837438 6.691899 5.419839 5.228736 3.245476 2.160724 5.083329 5.925583 6.668247 5.851573 4.626065 5.693061 7.612975 6.685766 6.187507 8.547900 5.701282 2.193726 3.174630 9.310601 8.881227 1.078387 4.330659 4.358981 4.082840 6.946967 6.061601 6.879408 7.059677 6.559082 4.793075 5.886863 7.320118 7.383150 5.623318 7.156206 8.819710 5.957134 6.475928 2.746896 4.192688 10.201249 9.341511 0.000000 3.278996 6.149329 4.312244 5.004812 4.539805 3.194862 2.707955 3.948124 5.169775 5.900866 3.691405 4.167737 5.869848 6.166117 3.638027 2.827870 6.786875 2.201888 3.290090 2.835581 7.147550 6.760930 2.983595 1.088052 2.088542 3.162373 5.979627 5.066307 6.452743 6.498808 6.787606 5.396037 6.293267 4.448086 4.258341 2.561069 3.765404 7.184082 2.570037 3.091598 4.036932 3.282670 7.838239 7.083188 3.516853 0.000000 4.164374 6.979838 3.981262 6.009930 4.667150 4.013578 4.131026 3.554347 4.100482 6.013829 3.724732 4.862648 4.590102 6.503285 4.872511 4.561665 6.907714 3.508531 3.401418 4.384094 7.616737 7.622571 3.480339 2.111218 1.085314 2.608924 5.075739 3.635760 6.753315 6.214975 5.259435 3.960806 5.340622 5.861057 5.080077 4.690137 5.523649 6.940633 4.059402 3.744358 3.510609 5.157761 8.252087 8.223758 3.616087 2.423217 0.000000 3.955088 6.893175 3.110527 6.750957 5.234119 5.138470 5.470103 3.902188 4.323437 6.344854 3.397222 5.659463 5.276168 6.437776 4.241514 4.030862 6.504423 2.795457 4.903077 5.466301 7.013747 7.211371 5.111241 2.115498 1.086568 3.360020 5.037197 3.597833 7.250273 6.526962 5.807160 4.968179 6.124114 5.325519 4.077387 4.581444 4.806918 6.475722 3.447695 2.481426 5.012738 5.984601 7.438328 7.787280 5.384008 3.069755 1.852110 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2998028 0.2124405 0.1864061 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 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= 712 711 711 712 712 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1165.28866950421 -1165.28866950 1 1.160428853148e+03 -7.618538866535e+03 2.842043562296e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245690984 LenY= 4245181902 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 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 14851 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 4246732800 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= 830000000 NMat= 144 IRICut= 360 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. 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= 2.26D+02 4.29D+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= 4.55D+01 7.87D-01. 144 vectors produced by pass 2 Test12= 5.48D-14 1.00D-09 XBig12= 4.39D-01 5.63D-02. 144 vectors produced by pass 3 Test12= 5.48D-14 1.00D-09 XBig12= 1.78D-03 3.64D-03. 144 vectors produced by pass 4 Test12= 5.48D-14 1.00D-09 XBig12= 3.69D-06 1.05D-04. 127 vectors produced by pass 5 Test12= 5.48D-14 1.00D-09 XBig12= 7.24D-09 5.39D-06. 37 vectors produced by pass 6 Test12= 5.48D-14 1.00D-09 XBig12= 1.08D-11 3.12D-07. 3 vectors produced by pass 7 Test12= 5.48D-14 1.00D-09 XBig12= 1.45D-14 1.53D-08. InvSVY: IOpt=1 It= 1 EMax= 1.33D-14 Solved reduced A of dimension 887 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 342.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 346.253 18.753 317.251 11.993 -30.003 364.851 345.182 16.361 320.364 16.134 -29.744 388.888 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT182192.100S Mon Jan 10 20:01:56 2022 1.38598571e+00 2.56113372e-02 1.81426787e+00 3.46253418e+02 1.87531966e+01 3.17250656e+02 1.19934117e+01 -3.00026657e+01 3.64851367e+02 -8.5830 -0.0004 0.0004 0.0006 4.3953 6.5686 30.7331 32.2152 44.3775 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 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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 10-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 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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/water/CONF8/opt-b #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction pefurazoate CONF8 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 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 2450.8309516287 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 -0.0661800351 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.101484 0.000000 2.260180 4.300790 0.000000 3.557213 3.155097 5.333472 0.000000 2.701727 3.136255 3.582045 2.289849 0.000000 3.259758 4.652518 4.779548 2.280170 2.379032 0.000000 4.585987 6.490197 6.153917 4.077446 4.560275 2.221610 0.000000 2.362024 3.897423 2.431851 3.597764 1.478808 2.883939 4.727743 0.000000 3.701970 4.790796 2.847066 4.805880 2.520089 4.181738 5.998738 1.529875 0.000000 3.451211 2.453132 4.078208 2.735466 1.484714 3.725658 5.925793 2.523145 3.011147 0.000000 1.329895 3.562384 1.214729 4.142683 2.496623 3.624005 5.149743 1.536701 2.548804 3.209474 0.000000 2.903768 3.395663 4.443812 1.225682 1.356884 1.431225 3.576696 2.491013 3.753295 2.414679 3.241103 0.000000 4.907523 5.738992 4.344349 5.105204 3.029778 4.380737 6.156258 2.548836 1.527820 3.520715 3.914856 4.083242 0.000000 3.136191 1.378624 3.703180 3.407105 2.487158 4.562163 6.616365 3.100501 3.655593 1.487218 3.052251 3.271392 4.585528 0.000000 1.461758 3.692424 2.781435 4.652076 4.137962 4.451588 5.332564 3.751739 4.964786 4.714925 2.421915 4.209870 6.273604 4.054550 0.000000 2.441353 4.988872 3.756725 5.235352 4.982742 4.562385 4.767954 4.533772 5.831682 5.845897 3.396435 4.766974 7.014263 5.409968 1.518566 0.000000 3.622903 2.237736 3.468767 4.735628 3.526525 5.660546 7.647162 3.662628 3.866067 2.607652 3.275674 4.483330 4.998261 1.359885 4.259837 5.739642 0.000000 3.094099 6.069322 3.678560 6.038578 5.380496 4.816798 4.754644 4.572672 5.681172 6.439416 3.557303 5.308159 6.803288 6.200690 2.583239 1.540678 6.444704 0.000000 4.147425 5.824423 5.170258 3.516158 3.064157 1.392168 2.263305 3.162002 4.121493 4.481251 4.164946 2.558945 3.983320 5.495841 5.362550 5.339838 6.486971 5.203847 0.000000 3.645607 5.224391 5.466991 2.852083 3.582403 1.373431 1.311448 3.997078 5.397560 4.839433 4.355789 2.464175 5.705521 5.443004 4.477947 4.197399 6.530008 4.540360 2.220720 0.000000 3.873760 2.239304 3.986295 5.274214 4.515910 6.349523 8.149748 4.665824 5.106090 3.718712 3.893745 5.211995 6.336040 2.245162 4.028512 5.537064 1.435503 6.463198 7.337186 6.982093 0.000000 3.562737 1.371313 4.429541 4.457530 4.289766 5.788747 7.479839 4.737301 5.519259 3.606083 4.012939 4.641109 6.658940 2.210275 3.667174 5.070094 2.235421 6.226557 6.946626 6.243650 1.357520 0.000000 4.832308 6.794788 5.982399 4.372861 4.302043 2.190598 1.389049 4.298962 5.316607 5.736895 5.038171 3.597318 5.227726 6.636292 5.810484 5.423125 7.619058 5.148175 1.362709 2.150255 8.338442 7.852700 0.000000 3.076051 6.145414 3.605709 5.519097 4.681395 3.859287 3.757665 3.800149 4.870382 5.950774 3.262869 4.602812 5.762232 6.060020 3.272691 2.559698 6.470868 1.503744 3.936672 3.746804 6.803861 6.594184 3.856518 0.000000 3.613050 6.611073 3.390122 6.035053 4.739574 4.245017 4.398533 3.570511 4.266537 6.004729 3.279269 4.952024 5.073243 6.246061 4.060767 3.687846 6.538718 2.524657 3.971894 4.479978 7.078134 7.090700 4.062526 1.332497 0.000000 2.669822 4.733334 2.909204 3.838747 2.090614 2.431848 3.945001 1.089012 2.126105 3.422510 2.069250 2.626250 2.771634 4.099982 3.980866 4.398727 4.719726 4.182940 2.365390 3.463539 5.634589 5.599649 3.378232 3.122525 2.813927 0.000000 3.957059 4.439820 2.926422 5.071743 2.843526 4.898348 6.848451 2.167374 1.092607 2.778162 2.809738 4.189565 2.173099 3.161866 5.119160 6.205916 3.102271 6.223187 5.039923 6.106235 4.425973 5.031214 6.273993 5.620525 5.102904 3.039630 0.000000 3.962293 5.529302 2.591174 5.663187 3.417493 4.748954 6.296844 2.114044 1.091738 4.018490 2.687177 4.547987 2.156618 4.457669 5.043230 5.787387 4.456030 5.384708 4.539533 5.844483 5.575697 6.093699 5.572648 4.582460 3.756105 2.389575 1.747555 0.000000 4.183412 2.682115 5.111820 2.372796 2.088734 3.874609 6.041755 3.416511 3.955495 1.087887 4.164834 2.491534 4.178586 2.135422 5.404144 6.457370 3.368009 7.163457 4.709030 4.915248 4.312791 3.962596 5.928006 6.653765 6.806994 4.164804 3.776152 5.001771 0.000000 4.169593 3.333358 4.258320 3.702528 2.094849 4.406864 6.614525 2.729866 2.615464 1.087834 3.600114 3.243511 2.929458 2.102534 5.449759 6.608565 2.771529 7.036093 4.895102 5.639878 4.108679 4.307894 6.223789 6.457837 6.294630 3.664655 2.182744 3.660856 1.758438 0.000000 5.809399 6.536387 4.912412 6.140962 4.046162 5.468373 7.187359 3.489359 2.162956 4.320602 4.702878 5.154558 1.092858 5.286411 7.114259 7.898694 5.495839 7.604985 4.998244 6.785867 6.875641 7.362078 6.193215 6.586243 5.757908 3.743068 2.505450 2.482593 4.979928 3.536569 0.000000 5.084321 6.324303 4.691617 5.224949 3.343294 4.057399 5.548147 2.792013 2.174439 4.182731 4.193011 4.123396 1.093811 5.305573 6.444330 6.959102 5.831895 6.594839 3.343420 5.312391 7.097154 7.300754 4.468984 5.383012 4.634352 2.571058 3.083127 2.514711 4.759452 3.789877 1.768789 0.000000 5.111394 5.414510 4.915123 4.587571 2.766998 4.248652 6.187873 2.855569 2.185636 3.013428 4.302523 3.738240 1.092908 4.287383 6.538087 7.347000 4.890342 7.332409 4.009401 5.620414 6.253585 6.460764 5.334048 6.324340 5.811743 3.208443 2.545713 3.078493 3.443760 2.382177 1.765039 1.768201 0.000000 2.033534 3.170093 3.576946 4.497712 4.392570 4.795683 5.754399 4.336174 5.573557 4.722851 3.128203 4.341924 6.845657 3.872520 1.089492 2.166169 4.133421 3.521575 5.893715 4.751278 3.628206 2.986727 6.372315 4.245956 5.102690 4.697307 5.594899 5.805278 5.265761 5.565132 7.708169 7.099713 6.961017 0.000000 2.090005 4.110552 2.354765 5.507441 4.646324 5.278247 6.229651 4.017488 4.967596 5.086224 2.504299 4.980152 6.401081 4.278156 1.089370 2.176695 4.136471 2.821192 6.059228 5.439469 3.839634 3.823695 6.569609 3.639183 4.182187 4.343738 5.001878 4.884281 5.902753 5.664171 7.118158 6.656634 6.778049 1.777297 0.000000 2.648720 4.969678 4.416746 4.660873 4.825224 3.982570 3.957058 4.634506 6.067194 5.775011 3.781366 4.318348 7.088210 5.508210 2.144263 1.095468 6.076855 2.173934 4.855722 3.367109 5.936887 5.263491 4.812847 2.738270 3.995499 4.401060 6.517978 6.161911 6.230373 6.632076 8.055297 6.953581 7.305299 2.491869 3.067800 0.000000 3.353497 5.532354 4.511554 6.072979 5.964820 5.583615 5.656030 5.552157 6.808345 6.706084 4.310143 5.732260 8.048082 6.100377 2.105856 1.094984 6.316411 2.161417 6.404065 5.108531 5.881405 5.385124 6.417710 3.469228 4.587236 5.476266 7.099213 6.731246 7.292822 7.491356 8.907619 8.029677 8.377711 2.417333 2.511543 1.759631 0.000000 4.202908 3.276803 3.468332 5.454622 3.886257 6.141676 8.160102 3.765272 3.534871 3.003002 3.522729 5.039440 4.639657 2.172698 4.903786 6.350038 1.078701 6.846268 6.777822 7.130833 2.260943 3.282855 7.965155 6.774963 6.632277 4.835785 2.580469 4.031566 3.858171 2.766210 4.941835 5.568930 4.638109 4.954264 4.624753 6.770787 6.967165 0.000000 4.106015 7.003343 4.758201 6.804378 6.348708 5.495768 5.003277 5.594215 6.712269 7.452995 4.645811 6.137750 7.765793 7.229580 3.475498 2.139163 7.502306 1.097232 5.820513 4.991073 7.445359 7.134875 5.521294 2.114507 3.149249 5.107678 7.297386 6.384171 8.122934 8.082710 8.570888 7.468399 8.300045 4.280375 3.736755 2.543173 2.365226 7.930629 0.000000 3.389357 6.296769 3.306499 6.684919 5.732239 5.551978 5.719656 4.737587 5.625811 6.668900 3.556262 5.896902 6.865551 6.305216 2.769514 2.174319 6.319242 1.095253 5.879210 5.464029 6.310895 6.288879 5.960422 2.145444 2.662866 4.475320 6.070399 5.176537 7.503123 7.152973 7.552647 6.748722 7.493760 3.768251 2.563674 3.076478 2.561436 6.601076 1.760593 0.000000 4.539732 6.031577 5.161488 3.931139 2.985884 2.166836 3.321966 2.973496 3.553007 4.299394 4.251800 2.892755 3.103518 5.464746 5.867296 6.025310 6.381462 5.803185 1.076446 3.246148 7.400145 7.171931 2.234633 4.486538 4.219925 2.257773 4.507886 4.003910 4.580567 4.477256 4.061945 2.370880 3.152577 6.436653 6.434171 5.676271 7.113962 6.516742 6.505892 6.330786 0.000000 3.595939 4.863365 5.680872 2.734784 3.925329 2.144589 2.138456 4.477097 5.960956 4.978912 4.571447 2.732860 6.424383 5.350883 4.188116 3.904094 6.446448 4.581249 3.247533 1.077858 6.693848 5.795586 3.204326 4.128331 5.063507 4.136766 6.535495 6.444372 4.979999 5.908849 7.512984 6.161081 6.279420 4.243172 5.237666 2.947189 4.673981 7.179224 4.985372 5.536047 4.224855 0.000000 4.623031 3.279702 4.419141 6.333898 5.513023 7.326313 9.053389 5.501181 5.819875 4.741736 4.582241 6.244182 7.114917 3.291497 4.527938 6.010124 2.259839 6.894815 8.281112 7.917257 1.078891 2.177241 9.251819 7.387212 7.632770 6.453062 5.077713 6.153121 5.363454 5.026245 7.560483 7.901126 7.115823 4.139888 4.120995 6.541676 6.209997 2.748612 7.842681 6.601713 8.334731 7.608821 0.000000 4.066202 2.082272 5.185176 4.851254 5.078554 6.264853 7.752919 5.574716 6.486901 4.506425 4.756827 5.200018 7.626574 3.205641 3.868771 5.118085 3.305813 6.436911 7.512095 6.509401 2.242403 1.077824 8.295715 6.970157 7.626958 6.341995 6.064672 7.031804 4.726614 5.295440 8.375058 8.204942 7.414926 2.957386 4.110996 5.248370 5.247771 4.337737 7.237211 6.561981 7.858868 5.899820 2.742930 0.000000 5.754804 7.837438 6.691899 5.419839 5.228736 3.245476 2.160724 5.083329 5.925583 6.668247 5.851573 4.626065 5.693061 7.612975 6.685766 6.187507 8.547900 5.701282 2.193726 3.174630 9.310601 8.881227 1.078387 4.330659 4.358981 4.082840 6.946967 6.061601 6.879408 7.059677 6.559082 4.793075 5.886863 7.320118 7.383150 5.623318 7.156206 8.819710 5.957134 6.475928 2.746896 4.192688 10.201249 9.341511 0.000000 3.278996 6.149329 4.312244 5.004812 4.539805 3.194862 2.707955 3.948124 5.169775 5.900866 3.691405 4.167737 5.869848 6.166117 3.638027 2.827870 6.786875 2.201888 3.290090 2.835581 7.147550 6.760930 2.983595 1.088052 2.088542 3.162373 5.979627 5.066307 6.452743 6.498808 6.787606 5.396037 6.293267 4.448086 4.258341 2.561069 3.765404 7.184082 2.570037 3.091598 4.036932 3.282670 7.838239 7.083188 3.516853 0.000000 4.164374 6.979838 3.981262 6.009930 4.667150 4.013578 4.131026 3.554347 4.100482 6.013829 3.724732 4.862648 4.590102 6.503285 4.872511 4.561665 6.907714 3.508531 3.401418 4.384094 7.616737 7.622571 3.480339 2.111218 1.085314 2.608924 5.075739 3.635760 6.753315 6.214975 5.259435 3.960806 5.340622 5.861057 5.080077 4.690137 5.523649 6.940633 4.059402 3.744358 3.510609 5.157761 8.252087 8.223758 3.616087 2.423217 0.000000 3.955088 6.893175 3.110527 6.750957 5.234119 5.138470 5.470103 3.902188 4.323437 6.344854 3.397222 5.659463 5.276168 6.437776 4.241514 4.030862 6.504423 2.795457 4.903077 5.466301 7.013747 7.211371 5.111241 2.115498 1.086568 3.360020 5.037197 3.597833 7.250273 6.526962 5.807160 4.968179 6.124114 5.325519 4.077387 4.581444 4.806918 6.475722 3.447695 2.481426 5.012738 5.984601 7.438328 7.787280 5.384008 3.069755 1.852110 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2998028 0.2124405 0.1864061 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 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 -1165.28866950429 -1165.28866950 1 1.160428858852e+03 -7.618538869278e+03 2.842043559336e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245690984 LenY= 4245181902 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. PT1448.800S Mon Jan 10 20:03:02 2022 GINC-CIBELES2-315 PAULAPLA 10-Jan-2022 0 Wavefunction pefurazoateCONF8 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1165.2886695 RMSD=6.708e-09 Dipole=-1.5852577,-0.2328909,1.6266283 Quadrupole=-6.4505218,10.0895492,-3.6390274,0.1116376,6.158433,19.6400006 PG=C01 [X(C18H23N3O4)] 0 -0.2435205388 -1.1535858662 -0.2810732813 0 -2.5747641328 0.164217481 -1.8456508041 0 -1.0570445538 -1.5681179655 1.7864749252 0 0.0666697059 1.8648895503 -2.1375093128 0 -0.4811639581 1.5161824876 0.0583259077 0 1.7689540388 1.3761011512 -0.7013723761 0 3.8509410176 0.729788477 -1.1293435415 0 -0.2412882156 0.6559685828 1.2370391267 0 -0.887289685 1.1769911767 2.5222373005 0 -1.8923353756 1.8778312565 -0.228346316 0 -0.5993876079 -0.8113328817 0.9537720404 0 0.3829831136 1.5930274964 -0.9849763662 0 -0.4246092609 2.5851539313 2.8926963305 0 -2.743609706 0.7140614266 -0.5927474221 0 -0.336308414 -2.5461819644 -0.7155869225 0 1.0549654786 -3.1256117651 -0.9017609401 0 -3.6597740804 -0.0105013414 0.1036285508 0 1.8665709174 -3.3134154768 0.3942767835 0 2.5512637202 1.8450042584 0.3504137925 0 2.6126030152 0.7159353408 -1.5608786718 0 -4.0872148662 -1.0771966676 -0.7566755954 0 -3.3999767253 -0.9286232477 -1.9179210746 0 3.8201685004 1.4382953441 0.0650300685 0 2.4230571385 -2.0405127307 0.969853114 0 2.3023740654 -1.6420965823 2.2356523576 0 0.8331559606 0.6108558016 1.4087384474 0 -1.976262515 1.1307338025 2.4461600002 0 -0.6058938499 0.4774199602 3.3117354278 0 -1.8858602522 2.6219740206 -1.0218879436 0 -2.3083596821 2.343859489 0.6622291979 0 -0.8663930817 2.8879608829 3.8453105944 0 0.6634519585 2.6253549188 2.9972381873 0 -0.7176928866 3.3224386126 2.1410569824 0 -0.8772928642 -2.5066967194 -1.6604514726 0 -0.920995489 -3.1090361265 0.011093111 0 1.6139611794 -2.4993621283 -1.6055973299 0 0.9188730196 -4.1003175431 -1.3817794453 0 -3.9748434737 0.1833028291 1.1169238071 0 2.7123914181 -3.9699837691 0.154644089 0 1.2614625376 -3.8359795659 1.1428415562 0 2.1410113874 2.4334019453 1.1530455748 0 2.2487323488 0.2484844103 -2.4613599591 0 -4.806748925 -1.8499340843 -0.534969404 0 -3.3810009327 -1.4733358817 -2.8477777495 0 4.7140468712 1.6197324297 0.6403389398 0 2.9777494475 -1.4163900432 0.2722541722 0 2.7498868848 -0.7154906825 2.5806729493 0 1.7457357364 -2.2234038125 2.9656287275 Gaussian 16 10-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 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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/water/CONF8/opt-b #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum pefurazoate CONF8 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 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 2450.8309516287 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 -0.0661800351 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.101484 0.000000 2.260180 4.300790 0.000000 3.557213 3.155097 5.333472 0.000000 2.701727 3.136255 3.582045 2.289849 0.000000 3.259758 4.652518 4.779548 2.280170 2.379032 0.000000 4.585987 6.490197 6.153917 4.077446 4.560275 2.221610 0.000000 2.362024 3.897423 2.431851 3.597764 1.478808 2.883939 4.727743 0.000000 3.701970 4.790796 2.847066 4.805880 2.520089 4.181738 5.998738 1.529875 0.000000 3.451211 2.453132 4.078208 2.735466 1.484714 3.725658 5.925793 2.523145 3.011147 0.000000 1.329895 3.562384 1.214729 4.142683 2.496623 3.624005 5.149743 1.536701 2.548804 3.209474 0.000000 2.903768 3.395663 4.443812 1.225682 1.356884 1.431225 3.576696 2.491013 3.753295 2.414679 3.241103 0.000000 4.907523 5.738992 4.344349 5.105204 3.029778 4.380737 6.156258 2.548836 1.527820 3.520715 3.914856 4.083242 0.000000 3.136191 1.378624 3.703180 3.407105 2.487158 4.562163 6.616365 3.100501 3.655593 1.487218 3.052251 3.271392 4.585528 0.000000 1.461758 3.692424 2.781435 4.652076 4.137962 4.451588 5.332564 3.751739 4.964786 4.714925 2.421915 4.209870 6.273604 4.054550 0.000000 2.441353 4.988872 3.756725 5.235352 4.982742 4.562385 4.767954 4.533772 5.831682 5.845897 3.396435 4.766974 7.014263 5.409968 1.518566 0.000000 3.622903 2.237736 3.468767 4.735628 3.526525 5.660546 7.647162 3.662628 3.866067 2.607652 3.275674 4.483330 4.998261 1.359885 4.259837 5.739642 0.000000 3.094099 6.069322 3.678560 6.038578 5.380496 4.816798 4.754644 4.572672 5.681172 6.439416 3.557303 5.308159 6.803288 6.200690 2.583239 1.540678 6.444704 0.000000 4.147425 5.824423 5.170258 3.516158 3.064157 1.392168 2.263305 3.162002 4.121493 4.481251 4.164946 2.558945 3.983320 5.495841 5.362550 5.339838 6.486971 5.203847 0.000000 3.645607 5.224391 5.466991 2.852083 3.582403 1.373431 1.311448 3.997078 5.397560 4.839433 4.355789 2.464175 5.705521 5.443004 4.477947 4.197399 6.530008 4.540360 2.220720 0.000000 3.873760 2.239304 3.986295 5.274214 4.515910 6.349523 8.149748 4.665824 5.106090 3.718712 3.893745 5.211995 6.336040 2.245162 4.028512 5.537064 1.435503 6.463198 7.337186 6.982093 0.000000 3.562737 1.371313 4.429541 4.457530 4.289766 5.788747 7.479839 4.737301 5.519259 3.606083 4.012939 4.641109 6.658940 2.210275 3.667174 5.070094 2.235421 6.226557 6.946626 6.243650 1.357520 0.000000 4.832308 6.794788 5.982399 4.372861 4.302043 2.190598 1.389049 4.298962 5.316607 5.736895 5.038171 3.597318 5.227726 6.636292 5.810484 5.423125 7.619058 5.148175 1.362709 2.150255 8.338442 7.852700 0.000000 3.076051 6.145414 3.605709 5.519097 4.681395 3.859287 3.757665 3.800149 4.870382 5.950774 3.262869 4.602812 5.762232 6.060020 3.272691 2.559698 6.470868 1.503744 3.936672 3.746804 6.803861 6.594184 3.856518 0.000000 3.613050 6.611073 3.390122 6.035053 4.739574 4.245017 4.398533 3.570511 4.266537 6.004729 3.279269 4.952024 5.073243 6.246061 4.060767 3.687846 6.538718 2.524657 3.971894 4.479978 7.078134 7.090700 4.062526 1.332497 0.000000 2.669822 4.733334 2.909204 3.838747 2.090614 2.431848 3.945001 1.089012 2.126105 3.422510 2.069250 2.626250 2.771634 4.099982 3.980866 4.398727 4.719726 4.182940 2.365390 3.463539 5.634589 5.599649 3.378232 3.122525 2.813927 0.000000 3.957059 4.439820 2.926422 5.071743 2.843526 4.898348 6.848451 2.167374 1.092607 2.778162 2.809738 4.189565 2.173099 3.161866 5.119160 6.205916 3.102271 6.223187 5.039923 6.106235 4.425973 5.031214 6.273993 5.620525 5.102904 3.039630 0.000000 3.962293 5.529302 2.591174 5.663187 3.417493 4.748954 6.296844 2.114044 1.091738 4.018490 2.687177 4.547987 2.156618 4.457669 5.043230 5.787387 4.456030 5.384708 4.539533 5.844483 5.575697 6.093699 5.572648 4.582460 3.756105 2.389575 1.747555 0.000000 4.183412 2.682115 5.111820 2.372796 2.088734 3.874609 6.041755 3.416511 3.955495 1.087887 4.164834 2.491534 4.178586 2.135422 5.404144 6.457370 3.368009 7.163457 4.709030 4.915248 4.312791 3.962596 5.928006 6.653765 6.806994 4.164804 3.776152 5.001771 0.000000 4.169593 3.333358 4.258320 3.702528 2.094849 4.406864 6.614525 2.729866 2.615464 1.087834 3.600114 3.243511 2.929458 2.102534 5.449759 6.608565 2.771529 7.036093 4.895102 5.639878 4.108679 4.307894 6.223789 6.457837 6.294630 3.664655 2.182744 3.660856 1.758438 0.000000 5.809399 6.536387 4.912412 6.140962 4.046162 5.468373 7.187359 3.489359 2.162956 4.320602 4.702878 5.154558 1.092858 5.286411 7.114259 7.898694 5.495839 7.604985 4.998244 6.785867 6.875641 7.362078 6.193215 6.586243 5.757908 3.743068 2.505450 2.482593 4.979928 3.536569 0.000000 5.084321 6.324303 4.691617 5.224949 3.343294 4.057399 5.548147 2.792013 2.174439 4.182731 4.193011 4.123396 1.093811 5.305573 6.444330 6.959102 5.831895 6.594839 3.343420 5.312391 7.097154 7.300754 4.468984 5.383012 4.634352 2.571058 3.083127 2.514711 4.759452 3.789877 1.768789 0.000000 5.111394 5.414510 4.915123 4.587571 2.766998 4.248652 6.187873 2.855569 2.185636 3.013428 4.302523 3.738240 1.092908 4.287383 6.538087 7.347000 4.890342 7.332409 4.009401 5.620414 6.253585 6.460764 5.334048 6.324340 5.811743 3.208443 2.545713 3.078493 3.443760 2.382177 1.765039 1.768201 0.000000 2.033534 3.170093 3.576946 4.497712 4.392570 4.795683 5.754399 4.336174 5.573557 4.722851 3.128203 4.341924 6.845657 3.872520 1.089492 2.166169 4.133421 3.521575 5.893715 4.751278 3.628206 2.986727 6.372315 4.245956 5.102690 4.697307 5.594899 5.805278 5.265761 5.565132 7.708169 7.099713 6.961017 0.000000 2.090005 4.110552 2.354765 5.507441 4.646324 5.278247 6.229651 4.017488 4.967596 5.086224 2.504299 4.980152 6.401081 4.278156 1.089370 2.176695 4.136471 2.821192 6.059228 5.439469 3.839634 3.823695 6.569609 3.639183 4.182187 4.343738 5.001878 4.884281 5.902753 5.664171 7.118158 6.656634 6.778049 1.777297 0.000000 2.648720 4.969678 4.416746 4.660873 4.825224 3.982570 3.957058 4.634506 6.067194 5.775011 3.781366 4.318348 7.088210 5.508210 2.144263 1.095468 6.076855 2.173934 4.855722 3.367109 5.936887 5.263491 4.812847 2.738270 3.995499 4.401060 6.517978 6.161911 6.230373 6.632076 8.055297 6.953581 7.305299 2.491869 3.067800 0.000000 3.353497 5.532354 4.511554 6.072979 5.964820 5.583615 5.656030 5.552157 6.808345 6.706084 4.310143 5.732260 8.048082 6.100377 2.105856 1.094984 6.316411 2.161417 6.404065 5.108531 5.881405 5.385124 6.417710 3.469228 4.587236 5.476266 7.099213 6.731246 7.292822 7.491356 8.907619 8.029677 8.377711 2.417333 2.511543 1.759631 0.000000 4.202908 3.276803 3.468332 5.454622 3.886257 6.141676 8.160102 3.765272 3.534871 3.003002 3.522729 5.039440 4.639657 2.172698 4.903786 6.350038 1.078701 6.846268 6.777822 7.130833 2.260943 3.282855 7.965155 6.774963 6.632277 4.835785 2.580469 4.031566 3.858171 2.766210 4.941835 5.568930 4.638109 4.954264 4.624753 6.770787 6.967165 0.000000 4.106015 7.003343 4.758201 6.804378 6.348708 5.495768 5.003277 5.594215 6.712269 7.452995 4.645811 6.137750 7.765793 7.229580 3.475498 2.139163 7.502306 1.097232 5.820513 4.991073 7.445359 7.134875 5.521294 2.114507 3.149249 5.107678 7.297386 6.384171 8.122934 8.082710 8.570888 7.468399 8.300045 4.280375 3.736755 2.543173 2.365226 7.930629 0.000000 3.389357 6.296769 3.306499 6.684919 5.732239 5.551978 5.719656 4.737587 5.625811 6.668900 3.556262 5.896902 6.865551 6.305216 2.769514 2.174319 6.319242 1.095253 5.879210 5.464029 6.310895 6.288879 5.960422 2.145444 2.662866 4.475320 6.070399 5.176537 7.503123 7.152973 7.552647 6.748722 7.493760 3.768251 2.563674 3.076478 2.561436 6.601076 1.760593 0.000000 4.539732 6.031577 5.161488 3.931139 2.985884 2.166836 3.321966 2.973496 3.553007 4.299394 4.251800 2.892755 3.103518 5.464746 5.867296 6.025310 6.381462 5.803185 1.076446 3.246148 7.400145 7.171931 2.234633 4.486538 4.219925 2.257773 4.507886 4.003910 4.580567 4.477256 4.061945 2.370880 3.152577 6.436653 6.434171 5.676271 7.113962 6.516742 6.505892 6.330786 0.000000 3.595939 4.863365 5.680872 2.734784 3.925329 2.144589 2.138456 4.477097 5.960956 4.978912 4.571447 2.732860 6.424383 5.350883 4.188116 3.904094 6.446448 4.581249 3.247533 1.077858 6.693848 5.795586 3.204326 4.128331 5.063507 4.136766 6.535495 6.444372 4.979999 5.908849 7.512984 6.161081 6.279420 4.243172 5.237666 2.947189 4.673981 7.179224 4.985372 5.536047 4.224855 0.000000 4.623031 3.279702 4.419141 6.333898 5.513023 7.326313 9.053389 5.501181 5.819875 4.741736 4.582241 6.244182 7.114917 3.291497 4.527938 6.010124 2.259839 6.894815 8.281112 7.917257 1.078891 2.177241 9.251819 7.387212 7.632770 6.453062 5.077713 6.153121 5.363454 5.026245 7.560483 7.901126 7.115823 4.139888 4.120995 6.541676 6.209997 2.748612 7.842681 6.601713 8.334731 7.608821 0.000000 4.066202 2.082272 5.185176 4.851254 5.078554 6.264853 7.752919 5.574716 6.486901 4.506425 4.756827 5.200018 7.626574 3.205641 3.868771 5.118085 3.305813 6.436911 7.512095 6.509401 2.242403 1.077824 8.295715 6.970157 7.626958 6.341995 6.064672 7.031804 4.726614 5.295440 8.375058 8.204942 7.414926 2.957386 4.110996 5.248370 5.247771 4.337737 7.237211 6.561981 7.858868 5.899820 2.742930 0.000000 5.754804 7.837438 6.691899 5.419839 5.228736 3.245476 2.160724 5.083329 5.925583 6.668247 5.851573 4.626065 5.693061 7.612975 6.685766 6.187507 8.547900 5.701282 2.193726 3.174630 9.310601 8.881227 1.078387 4.330659 4.358981 4.082840 6.946967 6.061601 6.879408 7.059677 6.559082 4.793075 5.886863 7.320118 7.383150 5.623318 7.156206 8.819710 5.957134 6.475928 2.746896 4.192688 10.201249 9.341511 0.000000 3.278996 6.149329 4.312244 5.004812 4.539805 3.194862 2.707955 3.948124 5.169775 5.900866 3.691405 4.167737 5.869848 6.166117 3.638027 2.827870 6.786875 2.201888 3.290090 2.835581 7.147550 6.760930 2.983595 1.088052 2.088542 3.162373 5.979627 5.066307 6.452743 6.498808 6.787606 5.396037 6.293267 4.448086 4.258341 2.561069 3.765404 7.184082 2.570037 3.091598 4.036932 3.282670 7.838239 7.083188 3.516853 0.000000 4.164374 6.979838 3.981262 6.009930 4.667150 4.013578 4.131026 3.554347 4.100482 6.013829 3.724732 4.862648 4.590102 6.503285 4.872511 4.561665 6.907714 3.508531 3.401418 4.384094 7.616737 7.622571 3.480339 2.111218 1.085314 2.608924 5.075739 3.635760 6.753315 6.214975 5.259435 3.960806 5.340622 5.861057 5.080077 4.690137 5.523649 6.940633 4.059402 3.744358 3.510609 5.157761 8.252087 8.223758 3.616087 2.423217 0.000000 3.955088 6.893175 3.110527 6.750957 5.234119 5.138470 5.470103 3.902188 4.323437 6.344854 3.397222 5.659463 5.276168 6.437776 4.241514 4.030862 6.504423 2.795457 4.903077 5.466301 7.013747 7.211371 5.111241 2.115498 1.086568 3.360020 5.037197 3.597833 7.250273 6.526962 5.807160 4.968179 6.124114 5.325519 4.077387 4.581444 4.806918 6.475722 3.447695 2.481426 5.012738 5.984601 7.438328 7.787280 5.384008 3.069755 1.852110 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2998028 0.2124405 0.1864061 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 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 -1165.28866950429 -1165.28866950 1 1.160428858852e+03 -7.618538869278e+03 2.842043559336e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245690984 LenY= 4245181902 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 4.7480 261.13 0.0373 0.000 92 93 0.70204 -1165.11418235 2 Singlet-A 5.0250 246.74 0.0360 0.000 91 93 0.69206 3 Singlet-A 5.2841 234.63 0.0051 0.000 90 93 0.69895 4 Singlet-A 5.3125 233.38 0.0850 0.000 89 93 0.27774 92 94 0.60354 92 95 0.16964 5 Singlet-A 5.4076 229.28 0.0367 0.000 89 93 0.53791 89 94 0.21918 89 95 0.14843 92 94 -0.28129 92 95 -0.12445 6 Singlet-A 5.6709 218.63 0.0078 0.000 83 93 -0.12093 85 93 0.11962 87 93 0.35382 89 93 -0.11167 91 94 0.52733 91 95 0.11853 7 Singlet-A 5.7558 215.41 0.0087 0.000 83 93 0.14385 85 93 -0.18332 87 93 -0.40553 89 94 -0.16793 91 94 0.43201 92 95 -0.11191 8 Singlet-A 5.8157 213.19 0.1465 0.000 87 93 -0.19592 89 93 -0.11679 89 94 0.21127 89 95 0.11208 92 94 -0.14258 92 95 0.52528 92 97 0.14982 92 99 -0.11314 9 Singlet-A 5.8385 212.36 0.0077 0.000 90 94 0.66052 90 95 0.19282 10 Singlet-A 5.8960 210.28 0.0502 0.000 86 93 -0.11090 87 93 -0.18492 89 93 -0.22524 89 94 0.40390 89 95 0.10968 92 95 -0.17390 92 97 -0.33790 92 98 -0.11983 92 99 0.13257 PT66089.500S Mon Jan 10 20:49:05 2022 GINC-CIBELES2-315 PAULAPLA 10-Jan-2022 0 Electronic spectrum pefurazoate CONF8 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1165.2886695 RMSD=6.562e-09 PG=C01 [X(C18H23N3O4)] 0 -0.2435205388 -1.1535858662 -0.2810732813 0 -2.5747641328 0.164217481 -1.8456508041 0 -1.0570445538 -1.5681179655 1.7864749252 0 0.0666697059 1.8648895503 -2.1375093128 0 -0.4811639581 1.5161824876 0.0583259077 0 1.7689540388 1.3761011512 -0.7013723761 0 3.8509410176 0.729788477 -1.1293435415 0 -0.2412882156 0.6559685828 1.2370391267 0 -0.887289685 1.1769911767 2.5222373005 0 -1.8923353756 1.8778312565 -0.228346316 0 -0.5993876079 -0.8113328817 0.9537720404 0 0.3829831136 1.5930274964 -0.9849763662 0 -0.4246092609 2.5851539313 2.8926963305 0 -2.743609706 0.7140614266 -0.5927474221 0 -0.336308414 -2.5461819644 -0.7155869225 0 1.0549654786 -3.1256117651 -0.9017609401 0 -3.6597740804 -0.0105013414 0.1036285508 0 1.8665709174 -3.3134154768 0.3942767835 0 2.5512637202 1.8450042584 0.3504137925 0 2.6126030152 0.7159353408 -1.5608786718 0 -4.0872148662 -1.0771966676 -0.7566755954 0 -3.3999767253 -0.9286232477 -1.9179210746 0 3.8201685004 1.4382953441 0.0650300685 0 2.4230571385 -2.0405127307 0.969853114 0 2.3023740654 -1.6420965823 2.2356523576 0 0.8331559606 0.6108558016 1.4087384474 0 -1.976262515 1.1307338025 2.4461600002 0 -0.6058938499 0.4774199602 3.3117354278 0 -1.8858602522 2.6219740206 -1.0218879436 0 -2.3083596821 2.343859489 0.6622291979 0 -0.8663930817 2.8879608829 3.8453105944 0 0.6634519585 2.6253549188 2.9972381873 0 -0.7176928866 3.3224386126 2.1410569824 0 -0.8772928642 -2.5066967194 -1.6604514726 0 -0.920995489 -3.1090361265 0.011093111 0 1.6139611794 -2.4993621283 -1.6055973299 0 0.9188730196 -4.1003175431 -1.3817794453 0 -3.9748434737 0.1833028291 1.1169238071 0 2.7123914181 -3.9699837691 0.154644089 0 1.2614625376 -3.8359795659 1.1428415562 0 2.1410113874 2.4334019453 1.1530455748 0 2.2487323488 0.2484844103 -2.4613599591 0 -4.806748925 -1.8499340843 -0.534969404 0 -3.3810009327 -1.4733358817 -2.8477777495 0 4.7140468712 1.6197324297 0.6403389398 0 2.9777494475 -1.4163900432 0.2722541722 0 2.7498868848 -0.7154906825 2.5806729493 0 1.7457357364 -2.2234038125 2.9656287275 Gaussian 16 10-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 scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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/water/CONF8/opt-b #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point pefurazoate CONF8 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 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 2450.8309516287 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 -0.0661800351 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.101484 0.000000 2.260180 4.300790 0.000000 3.557213 3.155097 5.333472 0.000000 2.701727 3.136255 3.582045 2.289849 0.000000 3.259758 4.652518 4.779548 2.280170 2.379032 0.000000 4.585987 6.490197 6.153917 4.077446 4.560275 2.221610 0.000000 2.362024 3.897423 2.431851 3.597764 1.478808 2.883939 4.727743 0.000000 3.701970 4.790796 2.847066 4.805880 2.520089 4.181738 5.998738 1.529875 0.000000 3.451211 2.453132 4.078208 2.735466 1.484714 3.725658 5.925793 2.523145 3.011147 0.000000 1.329895 3.562384 1.214729 4.142683 2.496623 3.624005 5.149743 1.536701 2.548804 3.209474 0.000000 2.903768 3.395663 4.443812 1.225682 1.356884 1.431225 3.576696 2.491013 3.753295 2.414679 3.241103 0.000000 4.907523 5.738992 4.344349 5.105204 3.029778 4.380737 6.156258 2.548836 1.527820 3.520715 3.914856 4.083242 0.000000 3.136191 1.378624 3.703180 3.407105 2.487158 4.562163 6.616365 3.100501 3.655593 1.487218 3.052251 3.271392 4.585528 0.000000 1.461758 3.692424 2.781435 4.652076 4.137962 4.451588 5.332564 3.751739 4.964786 4.714925 2.421915 4.209870 6.273604 4.054550 0.000000 2.441353 4.988872 3.756725 5.235352 4.982742 4.562385 4.767954 4.533772 5.831682 5.845897 3.396435 4.766974 7.014263 5.409968 1.518566 0.000000 3.622903 2.237736 3.468767 4.735628 3.526525 5.660546 7.647162 3.662628 3.866067 2.607652 3.275674 4.483330 4.998261 1.359885 4.259837 5.739642 0.000000 3.094099 6.069322 3.678560 6.038578 5.380496 4.816798 4.754644 4.572672 5.681172 6.439416 3.557303 5.308159 6.803288 6.200690 2.583239 1.540678 6.444704 0.000000 4.147425 5.824423 5.170258 3.516158 3.064157 1.392168 2.263305 3.162002 4.121493 4.481251 4.164946 2.558945 3.983320 5.495841 5.362550 5.339838 6.486971 5.203847 0.000000 3.645607 5.224391 5.466991 2.852083 3.582403 1.373431 1.311448 3.997078 5.397560 4.839433 4.355789 2.464175 5.705521 5.443004 4.477947 4.197399 6.530008 4.540360 2.220720 0.000000 3.873760 2.239304 3.986295 5.274214 4.515910 6.349523 8.149748 4.665824 5.106090 3.718712 3.893745 5.211995 6.336040 2.245162 4.028512 5.537064 1.435503 6.463198 7.337186 6.982093 0.000000 3.562737 1.371313 4.429541 4.457530 4.289766 5.788747 7.479839 4.737301 5.519259 3.606083 4.012939 4.641109 6.658940 2.210275 3.667174 5.070094 2.235421 6.226557 6.946626 6.243650 1.357520 0.000000 4.832308 6.794788 5.982399 4.372861 4.302043 2.190598 1.389049 4.298962 5.316607 5.736895 5.038171 3.597318 5.227726 6.636292 5.810484 5.423125 7.619058 5.148175 1.362709 2.150255 8.338442 7.852700 0.000000 3.076051 6.145414 3.605709 5.519097 4.681395 3.859287 3.757665 3.800149 4.870382 5.950774 3.262869 4.602812 5.762232 6.060020 3.272691 2.559698 6.470868 1.503744 3.936672 3.746804 6.803861 6.594184 3.856518 0.000000 3.613050 6.611073 3.390122 6.035053 4.739574 4.245017 4.398533 3.570511 4.266537 6.004729 3.279269 4.952024 5.073243 6.246061 4.060767 3.687846 6.538718 2.524657 3.971894 4.479978 7.078134 7.090700 4.062526 1.332497 0.000000 2.669822 4.733334 2.909204 3.838747 2.090614 2.431848 3.945001 1.089012 2.126105 3.422510 2.069250 2.626250 2.771634 4.099982 3.980866 4.398727 4.719726 4.182940 2.365390 3.463539 5.634589 5.599649 3.378232 3.122525 2.813927 0.000000 3.957059 4.439820 2.926422 5.071743 2.843526 4.898348 6.848451 2.167374 1.092607 2.778162 2.809738 4.189565 2.173099 3.161866 5.119160 6.205916 3.102271 6.223187 5.039923 6.106235 4.425973 5.031214 6.273993 5.620525 5.102904 3.039630 0.000000 3.962293 5.529302 2.591174 5.663187 3.417493 4.748954 6.296844 2.114044 1.091738 4.018490 2.687177 4.547987 2.156618 4.457669 5.043230 5.787387 4.456030 5.384708 4.539533 5.844483 5.575697 6.093699 5.572648 4.582460 3.756105 2.389575 1.747555 0.000000 4.183412 2.682115 5.111820 2.372796 2.088734 3.874609 6.041755 3.416511 3.955495 1.087887 4.164834 2.491534 4.178586 2.135422 5.404144 6.457370 3.368009 7.163457 4.709030 4.915248 4.312791 3.962596 5.928006 6.653765 6.806994 4.164804 3.776152 5.001771 0.000000 4.169593 3.333358 4.258320 3.702528 2.094849 4.406864 6.614525 2.729866 2.615464 1.087834 3.600114 3.243511 2.929458 2.102534 5.449759 6.608565 2.771529 7.036093 4.895102 5.639878 4.108679 4.307894 6.223789 6.457837 6.294630 3.664655 2.182744 3.660856 1.758438 0.000000 5.809399 6.536387 4.912412 6.140962 4.046162 5.468373 7.187359 3.489359 2.162956 4.320602 4.702878 5.154558 1.092858 5.286411 7.114259 7.898694 5.495839 7.604985 4.998244 6.785867 6.875641 7.362078 6.193215 6.586243 5.757908 3.743068 2.505450 2.482593 4.979928 3.536569 0.000000 5.084321 6.324303 4.691617 5.224949 3.343294 4.057399 5.548147 2.792013 2.174439 4.182731 4.193011 4.123396 1.093811 5.305573 6.444330 6.959102 5.831895 6.594839 3.343420 5.312391 7.097154 7.300754 4.468984 5.383012 4.634352 2.571058 3.083127 2.514711 4.759452 3.789877 1.768789 0.000000 5.111394 5.414510 4.915123 4.587571 2.766998 4.248652 6.187873 2.855569 2.185636 3.013428 4.302523 3.738240 1.092908 4.287383 6.538087 7.347000 4.890342 7.332409 4.009401 5.620414 6.253585 6.460764 5.334048 6.324340 5.811743 3.208443 2.545713 3.078493 3.443760 2.382177 1.765039 1.768201 0.000000 2.033534 3.170093 3.576946 4.497712 4.392570 4.795683 5.754399 4.336174 5.573557 4.722851 3.128203 4.341924 6.845657 3.872520 1.089492 2.166169 4.133421 3.521575 5.893715 4.751278 3.628206 2.986727 6.372315 4.245956 5.102690 4.697307 5.594899 5.805278 5.265761 5.565132 7.708169 7.099713 6.961017 0.000000 2.090005 4.110552 2.354765 5.507441 4.646324 5.278247 6.229651 4.017488 4.967596 5.086224 2.504299 4.980152 6.401081 4.278156 1.089370 2.176695 4.136471 2.821192 6.059228 5.439469 3.839634 3.823695 6.569609 3.639183 4.182187 4.343738 5.001878 4.884281 5.902753 5.664171 7.118158 6.656634 6.778049 1.777297 0.000000 2.648720 4.969678 4.416746 4.660873 4.825224 3.982570 3.957058 4.634506 6.067194 5.775011 3.781366 4.318348 7.088210 5.508210 2.144263 1.095468 6.076855 2.173934 4.855722 3.367109 5.936887 5.263491 4.812847 2.738270 3.995499 4.401060 6.517978 6.161911 6.230373 6.632076 8.055297 6.953581 7.305299 2.491869 3.067800 0.000000 3.353497 5.532354 4.511554 6.072979 5.964820 5.583615 5.656030 5.552157 6.808345 6.706084 4.310143 5.732260 8.048082 6.100377 2.105856 1.094984 6.316411 2.161417 6.404065 5.108531 5.881405 5.385124 6.417710 3.469228 4.587236 5.476266 7.099213 6.731246 7.292822 7.491356 8.907619 8.029677 8.377711 2.417333 2.511543 1.759631 0.000000 4.202908 3.276803 3.468332 5.454622 3.886257 6.141676 8.160102 3.765272 3.534871 3.003002 3.522729 5.039440 4.639657 2.172698 4.903786 6.350038 1.078701 6.846268 6.777822 7.130833 2.260943 3.282855 7.965155 6.774963 6.632277 4.835785 2.580469 4.031566 3.858171 2.766210 4.941835 5.568930 4.638109 4.954264 4.624753 6.770787 6.967165 0.000000 4.106015 7.003343 4.758201 6.804378 6.348708 5.495768 5.003277 5.594215 6.712269 7.452995 4.645811 6.137750 7.765793 7.229580 3.475498 2.139163 7.502306 1.097232 5.820513 4.991073 7.445359 7.134875 5.521294 2.114507 3.149249 5.107678 7.297386 6.384171 8.122934 8.082710 8.570888 7.468399 8.300045 4.280375 3.736755 2.543173 2.365226 7.930629 0.000000 3.389357 6.296769 3.306499 6.684919 5.732239 5.551978 5.719656 4.737587 5.625811 6.668900 3.556262 5.896902 6.865551 6.305216 2.769514 2.174319 6.319242 1.095253 5.879210 5.464029 6.310895 6.288879 5.960422 2.145444 2.662866 4.475320 6.070399 5.176537 7.503123 7.152973 7.552647 6.748722 7.493760 3.768251 2.563674 3.076478 2.561436 6.601076 1.760593 0.000000 4.539732 6.031577 5.161488 3.931139 2.985884 2.166836 3.321966 2.973496 3.553007 4.299394 4.251800 2.892755 3.103518 5.464746 5.867296 6.025310 6.381462 5.803185 1.076446 3.246148 7.400145 7.171931 2.234633 4.486538 4.219925 2.257773 4.507886 4.003910 4.580567 4.477256 4.061945 2.370880 3.152577 6.436653 6.434171 5.676271 7.113962 6.516742 6.505892 6.330786 0.000000 3.595939 4.863365 5.680872 2.734784 3.925329 2.144589 2.138456 4.477097 5.960956 4.978912 4.571447 2.732860 6.424383 5.350883 4.188116 3.904094 6.446448 4.581249 3.247533 1.077858 6.693848 5.795586 3.204326 4.128331 5.063507 4.136766 6.535495 6.444372 4.979999 5.908849 7.512984 6.161081 6.279420 4.243172 5.237666 2.947189 4.673981 7.179224 4.985372 5.536047 4.224855 0.000000 4.623031 3.279702 4.419141 6.333898 5.513023 7.326313 9.053389 5.501181 5.819875 4.741736 4.582241 6.244182 7.114917 3.291497 4.527938 6.010124 2.259839 6.894815 8.281112 7.917257 1.078891 2.177241 9.251819 7.387212 7.632770 6.453062 5.077713 6.153121 5.363454 5.026245 7.560483 7.901126 7.115823 4.139888 4.120995 6.541676 6.209997 2.748612 7.842681 6.601713 8.334731 7.608821 0.000000 4.066202 2.082272 5.185176 4.851254 5.078554 6.264853 7.752919 5.574716 6.486901 4.506425 4.756827 5.200018 7.626574 3.205641 3.868771 5.118085 3.305813 6.436911 7.512095 6.509401 2.242403 1.077824 8.295715 6.970157 7.626958 6.341995 6.064672 7.031804 4.726614 5.295440 8.375058 8.204942 7.414926 2.957386 4.110996 5.248370 5.247771 4.337737 7.237211 6.561981 7.858868 5.899820 2.742930 0.000000 5.754804 7.837438 6.691899 5.419839 5.228736 3.245476 2.160724 5.083329 5.925583 6.668247 5.851573 4.626065 5.693061 7.612975 6.685766 6.187507 8.547900 5.701282 2.193726 3.174630 9.310601 8.881227 1.078387 4.330659 4.358981 4.082840 6.946967 6.061601 6.879408 7.059677 6.559082 4.793075 5.886863 7.320118 7.383150 5.623318 7.156206 8.819710 5.957134 6.475928 2.746896 4.192688 10.201249 9.341511 0.000000 3.278996 6.149329 4.312244 5.004812 4.539805 3.194862 2.707955 3.948124 5.169775 5.900866 3.691405 4.167737 5.869848 6.166117 3.638027 2.827870 6.786875 2.201888 3.290090 2.835581 7.147550 6.760930 2.983595 1.088052 2.088542 3.162373 5.979627 5.066307 6.452743 6.498808 6.787606 5.396037 6.293267 4.448086 4.258341 2.561069 3.765404 7.184082 2.570037 3.091598 4.036932 3.282670 7.838239 7.083188 3.516853 0.000000 4.164374 6.979838 3.981262 6.009930 4.667150 4.013578 4.131026 3.554347 4.100482 6.013829 3.724732 4.862648 4.590102 6.503285 4.872511 4.561665 6.907714 3.508531 3.401418 4.384094 7.616737 7.622571 3.480339 2.111218 1.085314 2.608924 5.075739 3.635760 6.753315 6.214975 5.259435 3.960806 5.340622 5.861057 5.080077 4.690137 5.523649 6.940633 4.059402 3.744358 3.510609 5.157761 8.252087 8.223758 3.616087 2.423217 0.000000 3.955088 6.893175 3.110527 6.750957 5.234119 5.138470 5.470103 3.902188 4.323437 6.344854 3.397222 5.659463 5.276168 6.437776 4.241514 4.030862 6.504423 2.795457 4.903077 5.466301 7.013747 7.211371 5.111241 2.115498 1.086568 3.360020 5.037197 3.597833 7.250273 6.526962 5.807160 4.968179 6.124114 5.325519 4.077387 4.581444 4.806918 6.475722 3.447695 2.481426 5.012738 5.984601 7.438328 7.787280 5.384008 3.069755 1.852110 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2998028 0.2124405 0.1864061 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= 1.49D-06 NBF= 1182 NBsUse= 1181 1.00D-06 EigRej= 7.36D-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 -1165.29497371292 -1165.36724019859 -0.072266485672 -1165.36726974824 -0.000029549653 -1165.36755210711 -0.000282358867 -1165.36759018056 -0.000038073446 -1165.36759544220 -0.000005261646 -1165.36759575213 -0.000000309924 -1165.36759578700 -0.000000034872 -1165.36759578867 -0.000000001668 -1165.36759578898 -0.000000000316 -1165.36759578910 -0.000000000118 -1165.36759579 11 1.160091478676e+03 -7.618619864837e+03 2.842383008785e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4243140112 LenY= 4241364556 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. PT60541.100S Mon Jan 10 21:31:13 2022 GINC-CIBELES2-315 PAULAPLA 10-Jan-2022 0 Single Point pefurazoate CONF8water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1165.3675958 RMSD=3.776e-09 Dipole=-1.5455814,-0.2084988,1.5652945 Quadrupole=-6.4060019,9.9537634,-3.5477615,-0.0847804,6.1051156,19.3519941 PG=C01 [X(C18H23N3O4)] 0 -0.2435205388 -1.1535858662 -0.2810732813 0 -2.5747641328 0.164217481 -1.8456508041 0 -1.0570445538 -1.5681179655 1.7864749252 0 0.0666697059 1.8648895503 -2.1375093128 0 -0.4811639581 1.5161824876 0.0583259077 0 1.7689540388 1.3761011512 -0.7013723761 0 3.8509410176 0.729788477 -1.1293435415 0 -0.2412882156 0.6559685828 1.2370391267 0 -0.887289685 1.1769911767 2.5222373005 0 -1.8923353756 1.8778312565 -0.228346316 0 -0.5993876079 -0.8113328817 0.9537720404 0 0.3829831136 1.5930274964 -0.9849763662 0 -0.4246092609 2.5851539313 2.8926963305 0 -2.743609706 0.7140614266 -0.5927474221 0 -0.336308414 -2.5461819644 -0.7155869225 0 1.0549654786 -3.1256117651 -0.9017609401 0 -3.6597740804 -0.0105013414 0.1036285508 0 1.8665709174 -3.3134154768 0.3942767835 0 2.5512637202 1.8450042584 0.3504137925 0 2.6126030152 0.7159353408 -1.5608786718 0 -4.0872148662 -1.0771966676 -0.7566755954 0 -3.3999767253 -0.9286232477 -1.9179210746 0 3.8201685004 1.4382953441 0.0650300685 0 2.4230571385 -2.0405127307 0.969853114 0 2.3023740654 -1.6420965823 2.2356523576 0 0.8331559606 0.6108558016 1.4087384474 0 -1.976262515 1.1307338025 2.4461600002 0 -0.6058938499 0.4774199602 3.3117354278 0 -1.8858602522 2.6219740206 -1.0218879436 0 -2.3083596821 2.343859489 0.6622291979 0 -0.8663930817 2.8879608829 3.8453105944 0 0.6634519585 2.6253549188 2.9972381873 0 -0.7176928866 3.3224386126 2.1410569824 0 -0.8772928642 -2.5066967194 -1.6604514726 0 -0.920995489 -3.1090361265 0.011093111 0 1.6139611794 -2.4993621283 -1.6055973299 0 0.9188730196 -4.1003175431 -1.3817794453 0 -3.9748434737 0.1833028291 1.1169238071 0 2.7123914181 -3.9699837691 0.154644089 0 1.2614625376 -3.8359795659 1.1428415562 0 2.1410113874 2.4334019453 1.1530455748 0 2.2487323488 0.2484844103 -2.4613599591 0 -4.806748925 -1.8499340843 -0.534969404 0 -3.3810009327 -1.4733358817 -2.8477777495 0 4.7140468712 1.6197324297 0.6403389398 0 2.9777494475 -1.4163900432 0.2722541722 0 2.7498868848 -0.7154906825 2.5806729493 0 1.7457357364 -2.2234038125 2.9656287275