Gaussian 16 GINC-BELVIS27 PAULAPLA Optimization pefurazoate CONF73 water EM64L-G16RevC.01 15-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-3057604/Gau-18493.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-3057604/" chk=/home/paulapla/almacen/ADAMA/censo_results/pefurazoate/water/CONF73/opt-b3l #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 CONF73 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 1.3211 1.4392 1.3571 1.349 1.2047 1.2125 1.4661 1.4648 1.3535 1.4145 1.379 1.3623 1.2988 1.3735 1.5245 1.5315 1.0912 1.5219 1.0919 1.0902 1.489 1.0869 1.0891 1.0912 1.0896 1.0888 1.3559 1.5129 1.0909 1.0915 1.5235 1.0929 1.0931 1.4254 1.0774 1.4976 1.0951 1.0939 1.3564 1.0768 1.0782 1.3529 1.0777 1.078 1.0779 1.3282 1.0865 1.0825 1.0831 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 11 14 8 8 10 12 12 19 20 5 5 5 9 9 11 8 8 8 13 13 27 5 5 5 14 14 29 1 1 3 4 4 5 9 9 9 31 31 32 2 2 10 1 1 1 16 16 34 15 15 15 18 18 36 14 14 21 16 16 16 24 24 39 6 6 23 6 6 7 17 17 22 2 2 21 7 7 19 18 18 25 24 24 47 1 2 5 5 5 6 6 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 15 22 10 12 12 19 20 20 23 9 11 26 11 26 26 13 27 28 27 28 28 14 29 30 29 30 30 3 8 8 5 6 6 31 32 33 32 33 33 10 17 17 16 34 35 34 35 35 18 36 37 36 37 37 21 38 38 24 39 40 39 40 40 23 41 41 7 42 42 22 43 43 21 44 44 19 45 45 25 46 46 47 48 48 118.0564 107.685 116.1832 121.7022 116.6937 129.1794 123.9736 106.8456 105.5729 112.9204 109.8497 108.4139 113.4321 106.8672 104.8787 112.3839 107.8196 111.4278 108.5553 109.7002 106.7355 113.8979 108.1348 108.1121 110.4688 109.835 106.0655 124.3476 110.6188 124.9548 125.1734 118.8525 115.9218 111.3164 110.0444 112.4286 107.4596 107.9293 107.4565 117.3364 109.488 133.1324 108.2879 109.1377 109.0449 112.0025 110.0145 108.3111 115.6035 107.1621 108.8008 109.9877 109.299 105.4958 106.5631 126.2736 127.1614 116.9532 108.6598 110.499 107.6146 108.0348 104.3065 105.1621 123.1442 131.6006 111.7262 122.4845 125.7879 106.0052 127.2885 126.7059 110.2543 116.6754 133.0673 110.6877 121.8994 127.4102 127.7256 114.2306 118.038 120.7367 123.2628 116.0001 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2.2458 179.1521 179.9455 57.7816 -60.3569 -177.2349 0.6879 -0.4879 -179.9417 -51.8108 75.8993 -170.027 155.0529 -77.237 36.8367 -61.2854 175.5117 61.0862 93.2274 -29.9754 -144.401 146.9793 -35.6948 -6.0281 171.2978 137.5343 -39.9702 -42.0004 140.4951 -179.5911 -2.7315 0.0058 176.8653 -179.914 -0.3175 0.4628 -179.9407 -0.7189 179.7007 0.7227 -178.7236 -159.4851 -39.8894 76.9233 74.7081 -165.6962 -48.8834 -40.3692 79.2265 -163.9608 54.5757 -128.5408 -177.999 -1.1155 -61.7449 115.1385 58.3945 177.4202 -62.8408 -60.7719 58.2538 177.9927 -177.0555 -58.0298 61.7091 107.627 -69.6892 -130.4503 52.2335 -13.7927 168.8911 -0.6127 179.8545 176.8585 -2.6743 -67.246 169.7506 56.1402 53.1479 -69.8554 176.5341 173.6669 50.6636 -62.9469 -71.0433 166.9482 53.0755 50.4549 -71.5536 174.5738 165.8328 43.8243 -70.0483 0.307 -179.4911 179.8344 0.0363 -6.9841 173.9253 115.5664 -63.5242 -132.3452 48.5642 -0.444 178.9642 -176.9273 2.481 0.1104 179.4423 179.91 -0.7581 -178.9161 0.8231 0.1444 179.8836 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2436.1545177980 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= 1.82D-06 NBF= 688 NBsUse= 688 1.00D-06 EigRej= -1.00D+00 NBFU= 688 Berny optimization. local minimum Step number 16 out of a maximum of 258 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00208 0.00381 0.00464 0.00502 0.00649 0.00736 0.00880 0.00997 0.01200 0.01569 0.01689 0.01789 0.01867 0.01982 0.02132 0.02268 0.02277 0.02349 0.02368 0.02444 0.02491 0.02567 0.02601 0.02637 0.02882 0.03003 0.03046 0.03237 0.03452 0.03757 0.03898 0.04366 0.04663 0.04809 0.04923 0.05170 0.05365 0.05423 0.05516 0.05576 0.05685 0.06233 0.06334 0.06734 0.07865 0.08300 0.08687 0.10142 0.10224 0.10844 0.11294 0.12141 0.12722 0.13428 0.13598 0.14652 0.15205 0.15937 0.15982 0.15994 0.15999 0.16000 0.16002 0.16005 0.16008 0.16060 0.16105 0.16136 0.19817 0.20318 0.21689 0.22015 0.22202 0.22290 0.22524 0.22857 0.23498 0.23847 0.24131 0.24271 0.24590 0.25580 0.25882 0.26312 0.26988 0.29069 0.29882 0.30146 0.30324 0.31018 0.32155 0.32924 0.33478 0.34144 0.34337 0.34389 0.34502 0.34536 0.34625 0.34684 0.34693 0.34800 0.34848 0.34861 0.34961 0.34998 0.35033 0.35220 0.35514 0.35693 0.35726 0.36185 0.36238 0.36263 0.36279 0.36315 0.36399 0.36790 0.39975 0.43066 0.44326 0.44751 0.46325 0.46780 0.48294 0.49116 0.50259 0.52317 0.53338 0.54043 0.56295 0.58393 0.60045 0.61473 0.64617 0.78136 0.98083 1.01592 -1.80982287e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 2.51412 2.76243 2.60687 2.59019 2.29521 2.31478 2.80608 2.80355 2.57028 2.70019 2.63001 2.59541 2.47813 2.62597 2.88995 2.91275 2.05566 2.89265 2.06527 2.06337 2.81908 2.05445 2.05662 2.06766 2.06507 2.06400 2.57148 2.86750 2.06009 2.06251 2.89595 2.06790 2.06774 2.70868 2.03622 2.84523 2.07369 2.07122 2.57432 2.03465 2.03586 2.56727 2.03872 2.03670 2.03772 2.51922 2.05828 2.05076 2.05065 2.06083 1.86857 2.03767 2.13130 2.02379 2.26199 2.15537 1.86567 1.84214 1.97486 1.91581 1.88192 1.97314 1.88416 1.82531 1.95185 1.87996 1.92155 1.91096 1.92241 1.87502 1.98590 1.87045 1.88664 1.93052 1.90787 1.87897 2.17081 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2.88993 2.91274 2.05567 2.89265 2.06527 2.06337 2.81910 2.05445 2.05662 2.06766 2.06507 2.06400 2.57148 2.86751 2.06010 2.06250 2.89598 2.06790 2.06774 2.70868 2.03622 2.84522 2.07369 2.07121 2.57432 2.03465 2.03587 2.56727 2.03872 2.03670 2.03772 2.51923 2.05828 2.05076 2.05065 2.06081 1.86857 2.03766 2.13130 2.02379 2.26197 2.15540 1.86566 1.84214 1.97484 1.91587 1.88190 1.97315 1.88413 1.82530 1.95189 1.87996 1.92157 1.91093 1.92240 1.87499 1.98590 1.87048 1.88665 1.93053 1.90786 1.87893 2.17080 1.92422 2.18733 2.18001 2.06723 2.03537 1.93515 1.92442 1.94741 1.88499 1.88661 1.88320 2.03684 1.91104 2.33395 1.86618 1.88322 1.88421 1.97085 1.94965 1.90624 1.99522 1.88103 1.88682 1.92836 1.90671 1.86054 1.86514 2.19489 2.22287 2.04111 1.90115 1.91226 1.88040 1.88809 1.82898 1.83845 2.13259 2.31146 1.94744 2.12526 2.21037 1.85696 2.21885 2.20735 1.92303 2.02410 2.33604 1.93100 2.12439 2.22771 2.22799 1.99221 2.06299 2.10946 2.14285 2.03086 0.05983 -3.12371 3.08849 0.96370 -1.09450 -3.08691 0.00648 -0.00302 -3.13913 -0.89922 1.32291 -2.98166 2.70474 -1.35632 0.62230 -1.11441 3.02896 1.00821 1.59353 -0.54629 -2.56703 2.59771 -0.58133 -0.08493 3.01922 2.39490 -0.71177 -0.72506 2.45145 -3.12255 -0.01649 0.00019 3.10625 3.13180 -0.02482 0.00762 3.13419 -0.01191 -3.13758 0.01206 -3.11730 -2.81799 -0.71751 1.32195 1.27349 -2.90921 -0.86975 -0.73683 1.36365 -2.88007 1.01074 -2.17328 -3.04937 0.04979 -1.00413 2.09503 1.05316 3.13991 -1.05085 -1.02914 1.05760 -3.13315 -3.08725 -1.00051 1.09192 1.90198 -1.17672 -2.27473 0.92976 -0.20881 2.99567 -0.00727 -3.12498 3.07473 -0.04299 -1.18559 2.94661 0.94183 0.88300 -1.26799 3.01043 3.03978 0.88879 -1.11598 -1.27310 2.87401 0.88259 0.85212 -1.28396 3.00781 2.89360 0.75752 -1.23390 0.00529 -3.12842 3.12250 -0.01121 -0.08466 3.05868 2.06213 -1.07771 -2.25266 0.89068 -0.00747 3.12098 -3.10831 0.02014 -0.00137 3.13339 3.13241 -0.01602 -3.13455 0.01131 0.00523 -3.13209 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000003 0.001189 0.000303 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.895804e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 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 1.3304 1.4618 1.3795 1.3707 1.2146 1.2249 1.4849 1.4836 1.3601 1.4289 1.3917 1.3734 1.3114 1.3896 1.5293 1.5414 1.0878 1.5307 1.0929 1.0919 1.4918 1.0872 1.0883 1.0942 1.0928 1.0922 1.3608 1.5174 1.0902 1.0914 1.5325 1.0943 1.0942 1.4334 1.0775 1.5056 1.0974 1.096 1.3623 1.0767 1.0773 1.3585 1.0788 1.0778 1.0783 1.3331 1.0892 1.0852 1.0852 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 48 118.0767 107.0614 116.7496 122.1143 115.9546 129.6025 123.4935 106.8949 105.5466 113.151 109.7679 107.826 113.0527 107.9544 104.5823 111.8328 107.7138 110.0968 109.4898 110.1459 107.4305 113.7838 107.1691 108.0963 110.6104 109.3126 107.6569 124.3783 110.2486 125.3252 124.9053 118.4422 116.6189 110.8757 110.2612 111.5778 108.0028 108.0948 107.8994 116.7025 109.4951 133.7246 106.924 107.902 107.9547 112.9259 111.7032 109.2195 114.3199 107.7751 108.1029 110.4876 109.246 106.6013 106.8645 125.7578 127.3619 116.9449 108.9288 109.5634 107.7381 108.1826 104.7933 105.3354 122.1887 132.436 111.5796 121.7668 126.6472 106.3955 127.1304 126.4724 110.1819 115.9728 133.8443 110.6387 121.7194 127.6376 127.6527 114.1467 118.2005 120.8631 122.7764 116.36 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3.4296 -178.9748 176.9456 55.1977 -62.7278 -176.8681 0.3679 -0.1715 -179.8588 -51.5108 75.8053 -170.8292 154.9803 -77.7036 35.6619 -63.8485 173.5505 57.7686 91.305 -31.296 -147.0778 148.8358 -33.313 -4.8685 172.9827 137.2118 -40.7841 -41.5482 140.4559 -178.9105 -0.9463 0.0088 177.973 179.4399 -1.4245 0.4384 179.5739 -0.6826 -179.7666 0.6895 -178.6086 -161.4709 -41.1214 75.732 72.9576 -166.693 -49.8395 -42.2264 78.123 -165.0235 57.9067 -124.5256 -174.7223 2.8454 -57.5367 120.031 60.3494 179.9121 -60.2006 -58.9574 60.6052 -179.5074 -176.8815 -57.3188 62.5686 108.9645 -67.429 -130.3455 53.261 -11.9748 171.6317 -0.4125 -179.0498 176.1699 -2.4674 -67.9362 168.8183 53.9547 50.5897 -72.6557 172.4806 174.1649 50.9194 -63.9442 -72.94 164.6735 50.5732 48.8287 -73.5578 172.3419 165.7977 43.4112 -70.6891 0.3001 -179.2462 178.9088 -0.6375 -4.8581 175.2439 118.1432 -61.7549 -129.0746 51.0273 -0.4255 178.8206 -178.0909 1.1552 -0.0777 179.5326 179.4725 -0.9173 -179.5956 0.652 0.2988 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0648518896 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 4.004462 0.000000 2.234403 3.107421 0.000000 3.510594 4.720035 5.086855 0.000000 2.770688 3.397845 3.459720 2.278795 0.000000 3.152956 5.600464 4.778362 2.264147 2.346634 0.000000 4.306319 7.586155 6.128021 4.093087 4.484192 2.202829 0.000000 2.348564 3.496142 2.431303 3.546475 1.466117 2.849044 4.592130 0.000000 3.703776 3.515920 2.857871 4.768204 2.492921 4.140517 5.849533 1.524532 0.000000 3.596231 2.432083 3.815734 2.731160 1.464805 3.679523 5.855206 2.488043 2.956464 0.000000 1.321060 3.239510 1.204748 3.994244 2.453560 3.580974 5.016912 1.531531 2.554752 3.132155 0.000000 2.873552 4.429693 4.308293 1.212516 1.353496 1.414522 3.549305 2.463140 3.729477 2.399763 3.153466 0.000000 4.350109 4.719518 3.219957 6.014767 3.810423 4.937934 6.217016 2.531305 1.521906 4.460049 3.205142 4.881124 0.000000 3.352446 1.357142 3.292073 3.399895 2.475895 4.544681 6.571874 3.038773 3.549359 1.489030 2.932878 3.265298 4.920832 0.000000 1.439157 4.595922 2.692169 4.529908 4.131842 4.398218 5.173769 3.707573 4.919105 4.730440 2.367447 4.141677 5.410403 4.105943 0.000000 2.393020 5.756630 4.168911 4.539822 4.841075 4.485233 4.813735 4.713100 6.096310 5.525714 3.633116 4.415677 6.638386 5.018853 1.512918 0.000000 3.296671 2.215387 3.662600 3.487554 3.302915 4.898495 6.716149 3.871314 4.669449 2.610783 3.332100 3.661943 5.928518 1.355862 3.631506 4.318002 0.000000 3.030169 5.718561 4.942379 3.826242 4.771861 4.436963 5.000586 5.096804 6.531342 5.241453 4.257712 4.113688 7.355516 4.750934 2.569418 1.523460 3.845193 0.000000 4.009026 6.305447 5.250732 3.491012 2.984868 1.379028 2.245569 3.107686 4.051443 4.376644 4.142347 2.523343 4.551847 5.420079 5.309059 5.534102 5.994475 5.702667 0.000000 3.429071 6.538428 5.406198 2.871141 3.541072 1.362285 1.298754 3.899885 5.296406 4.807415 4.238732 2.451598 5.935299 5.439751 4.349275 4.005745 5.499289 3.960612 2.201448 0.000000 3.951645 2.216691 3.703218 4.893587 4.444024 6.124423 7.844175 4.673473 5.242760 3.706985 3.826255 4.969720 6.332857 2.229765 3.897171 4.763499 1.425356 4.514646 7.154463 6.677172 0.000000 4.304917 1.348973 3.362876 5.441078 4.435027 6.432506 8.270482 4.443485 4.615950 3.578206 3.746337 5.287536 5.641735 2.184917 4.466355 5.605273 2.219329 5.582297 7.264544 7.183090 1.352913 0.000000 4.599639 7.462125 6.040821 4.368307 4.212330 2.172581 1.373455 4.187819 5.185502 5.634295 4.960373 3.562406 5.434408 6.559118 5.700217 5.672953 6.973453 5.950966 1.356429 2.128592 8.103208 8.316445 0.000000 3.930105 5.626861 5.410024 4.551904 5.501010 5.639032 6.446279 5.910609 7.211928 5.593606 4.951566 5.021765 8.141596 4.779938 3.258414 2.575268 3.578833 1.497601 6.949039 5.336294 3.942974 5.200564 7.338598 0.000000 4.404796 5.732966 5.438775 5.650495 6.247053 6.641715 7.462694 6.451192 7.621090 6.228197 5.269374 5.992450 8.450911 5.168306 3.411860 3.020051 3.913662 2.537951 7.889816 6.403143 3.784513 5.018923 8.302021 1.328217 0.000000 2.567277 4.580066 3.038406 3.809309 2.085918 2.413548 3.794240 1.091242 2.116702 3.393869 2.096347 2.617345 2.586785 4.057308 3.924273 4.748965 4.766614 5.266742 2.334972 3.358770 5.613559 5.472980 3.262975 6.299447 6.916562 0.000000 4.465468 4.016556 3.907825 4.762596 2.579378 4.165236 5.955748 2.129611 1.091891 2.961447 3.460597 3.759170 2.136826 3.923669 5.780563 6.835890 5.150534 7.115455 3.905732 5.446367 5.876297 5.258557 5.137882 7.821140 8.348146 2.548968 0.000000 3.991612 2.712435 2.708713 5.117262 2.907261 4.908911 6.732994 2.174166 1.090163 2.849770 2.745754 4.240196 2.150170 3.107051 5.038846 6.328020 4.284917 6.705090 5.011844 6.049017 4.640508 3.808911 6.175707 7.169638 7.444072 3.028606 1.751058 0.000000 4.300516 3.208569 4.834228 2.386213 2.077993 3.838040 6.011087 3.392646 3.926613 1.086887 4.071624 2.485708 5.430942 2.128483 5.391350 5.958771 2.932566 5.410263 4.622961 4.911065 4.172216 4.241643 5.859612 5.700128 6.472253 4.152289 3.736605 3.877882 0.000000 4.345845 2.502669 4.093638 3.690814 2.079360 4.342839 6.511969 2.736704 2.602482 1.089116 3.600207 3.222467 4.107665 2.122246 5.512983 6.448698 3.431836 6.280208 4.759363 5.584875 4.288907 3.822667 6.084194 6.620179 7.169636 3.654586 2.384465 2.352367 1.738583 0.000000 4.553295 5.576376 3.878154 6.064450 4.013407 4.622622 5.618615 2.786424 2.171223 4.932251 3.624687 4.868282 1.091171 5.573624 5.677190 6.744955 6.531296 7.495552 3.977529 5.546319 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1.076689 3.246741 7.343407 7.316769 2.234828 7.552048 8.465960 2.300775 3.233801 4.580847 4.523377 4.432674 3.508752 4.858198 4.769987 6.471258 6.201419 7.267227 5.738958 6.157247 6.688577 5.498333 0.000000 3.414420 6.546784 5.604626 2.767644 3.929153 2.145909 2.137024 4.436612 5.929291 4.993071 4.473471 2.743139 6.682768 5.351322 4.050919 3.351685 5.100392 2.947802 3.248247 1.077333 6.258925 6.997388 3.204379 4.317222 5.477271 4.091857 6.168674 6.512039 5.003780 5.920310 6.443791 7.727899 6.746217 4.748614 4.781802 4.291628 2.840327 4.412171 2.757629 2.363454 4.225708 0.000000 4.587436 3.279367 4.416343 5.562864 5.402169 6.835157 8.367393 5.641805 6.317383 4.748940 4.634604 5.754283 7.312944 3.289815 4.167901 4.831551 2.255069 4.477593 7.969810 7.181676 1.078842 2.179909 8.800898 3.599895 3.172874 6.495009 7.000248 5.724432 5.151148 5.365846 8.047757 7.945640 6.959184 3.131238 4.865562 5.104572 5.834927 2.738503 5.473281 4.437261 8.221713 6.682366 0.000000 5.183382 2.081892 3.812317 6.489786 5.367450 7.404139 9.214092 5.238823 5.213147 4.500910 4.487169 6.291251 6.060603 3.206944 5.203244 6.411037 3.306270 6.451164 8.200458 8.145229 2.244048 1.077777 9.244719 6.012429 5.675733 6.255824 5.897875 4.283784 5.212296 4.543313 7.030685 6.359348 5.750909 4.305433 5.571646 6.826801 7.225317 4.336162 7.532440 6.163021 8.113755 7.988723 2.747933 0.000000 5.458245 8.454069 6.859562 5.447247 5.188234 3.244819 2.160874 5.021851 5.873287 6.631028 5.808586 4.622961 5.921543 7.576545 6.534369 6.449385 8.000593 6.788748 2.193768 3.175125 9.114526 9.320179 1.078313 8.231491 9.190265 4.015200 5.779762 6.906607 6.851621 7.012601 5.063762 6.769818 6.292120 7.452250 6.702858 7.318193 5.576022 7.725002 6.752630 6.208471 2.747962 4.192022 9.808572 10.139104 0.000000 4.661501 5.833176 6.112210 4.415082 5.691382 5.790270 6.640930 6.355038 7.651879 5.646024 5.592404 5.100418 8.698561 4.873940 4.209634 3.543938 3.630327 2.189743 7.161840 5.474079 4.116739 5.437161 7.572310 1.089195 2.082277 6.760798 8.149689 7.571280 5.578317 6.686125 9.015035 9.618800 8.477065 3.879209 5.205263 3.830123 4.331698 2.736332 2.514083 2.455421 7.827328 4.542842 3.830129 6.336950 8.612239 0.000000 5.388518 6.072430 6.184774 6.337343 6.983153 7.481709 8.334815 7.279659 8.382766 6.790131 6.121784 6.762106 9.246970 5.606706 4.414669 4.116765 4.283855 3.521827 8.764427 7.245836 3.918446 5.177804 9.199411 2.106937 1.085213 7.804361 9.093573 8.088535 6.992957 7.680980 9.738146 10.088057 8.785204 3.712259 5.117811 3.883853 5.160290 3.912304 4.096500 4.142030 9.355271 6.406966 3.093284 5.756944 10.199982 2.404699 0.000000 4.234041 5.864467 5.058959 6.148465 6.419590 6.737455 7.373698 6.383681 7.520661 6.547085 5.048726 6.262579 8.144092 5.462365 2.971841 2.748151 4.340005 2.854089 7.884633 6.437486 4.031292 5.086285 8.202795 2.126282 1.085156 6.764652 8.351434 7.347629 6.972921 7.401384 8.563050 9.035616 7.555739 2.443969 3.465859 2.304802 3.801585 4.101994 3.567373 3.660114 8.508681 5.715844 3.451817 5.635395 9.127094 3.071812 1.844182 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2771465 0.2242284 0.1656011 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 2420.3935264474 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 -0.0639129876 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 2409.1996631724 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 -0.0646072799 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 2393.2256331986 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 -0.0609514082 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 2419.0222463719 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 -0.0638166933 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 2424.3444737337 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 -0.0649217591 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 2427.5402306306 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 -0.0652856930 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 2424.7135718035 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 -0.0650811514 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 2423.2327859285 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 -0.0648349849 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 2423.9627887778 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 -0.0649434571 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 2423.6306119386 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 -0.0649214016 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 2423.6557433010 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 -0.0649269109 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 2423.6046214968 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 -0.0649142037 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 2423.4862502431 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 -0.0649042281 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 2423.4970858093 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 -0.0649075368 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 2423.4543237494 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 -0.0649037995 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= 2.00D-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= 711 711 711 711 711 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1164.60548449688 -1164.82723590642 -0.221751409547 -1165.19876468037 -0.371528773946 -1165.26874380967 -0.069979129296 -1165.28131715246 -0.012573342790 -1165.28190643068 -0.000589278225 -1165.28197393134 -0.000067500661 -1165.28197899776 -0.000005066418 -1165.28197929379 -0.000000296028 -1165.28197938460 -0.000000090814 -1165.28197938664 -0.000000002035 -1165.28197938715 -0.000000000515 -1165.28197938729 -0.000000000143 -1165.28197938725 0.000000000047 -1165.28197938721 0.000000000034 -1165.28197939 15 1.161099222966e+03 -7.589169145194e+03 2.826685716855e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3773837488 LenY= 3773328406 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. -1.58279299e-01 1.38205024e+00 2.04403110e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.007203503 0.002255197 -0.006225341 -0.007161508 0.014211316 0.010100806 -0.010812049 -0.006546221 0.011506224 -0.001695417 -0.007111422 -0.017921661 0.001225277 0.003180092 -0.001170023 -0.002141762 0.000100033 -0.000650147 0.015333538 -0.003631770 0.002041827 0.002437409 0.003920322 0.006656275 -0.002779038 0.003363990 0.000719506 -0.008008821 0.003272584 -0.004755196 0.003361096 0.007887322 -0.002408130 -0.001531805 0.003875820 0.007168916 0.000590450 0.000951115 0.003906766 0.008164952 0.005396601 -0.009042784 -0.000043253 -0.012012911 0.002801986 0.004129494 -0.001281317 0.001617333 0.004586510 -0.004178928 -0.006217971 0.000811378 0.002452415 -0.002239052 -0.001987903 0.010383394 0.004295857 -0.002044176 -0.014904410 -0.009477653 0.001058125 -0.007233111 -0.002554159 -0.010000795 -0.011257711 0.005977010 0.004824938 0.010438690 0.007373034 0.000630465 0.000497601 -0.002703525 -0.002472237 -0.003790057 0.001894179 -0.001136867 -0.001761531 -0.000924976 0.000591646 0.000431520 -0.001382852 -0.000290177 -0.002114082 -0.001121962 0.001719247 -0.001049774 -0.000665341 -0.000888462 -0.001238251 0.001242987 0.002177366 0.000617930 -0.000460064 -0.001740926 0.001407843 0.001116343 0.000169271 -0.002676166 0.000249526 -0.000737219 0.002128010 -0.000372792 -0.000647110 0.001947785 0.001151773 -0.000417039 -0.001433080 0.000359902 0.000088196 0.002052784 0.000221443 0.000789926 0.000444897 0.000417457 0.001544677 -0.000525802 -0.000887267 -0.000437257 0.002293175 0.000923759 -0.001175060 -0.001128872 -0.000028711 -0.002101990 -0.000010639 0.000237444 0.000021186 -0.000768104 0.000095504 0.000031939 0.000798323 0.000258614 0.000364143 0.000477338 0.000139609 -0.000539577 0.000477336 -0.001779048 -0.001494940 -0.001037008 -0.000943803 0.000430657 0.000427735 0.001458379 0.017921661 0.004751351 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1165.28597263499 -1165.28597351965 -0.000000884661 -1165.28597351748 0.000000002166 -1165.28597353381 -0.000000016330 -1165.28597353436 -0.000000000547 -1165.28597353450 -0.000000000138 -1165.28597353447 0.000000000024 -1165.28597353452 -0.000000000045 -1165.28597353 8 1.160427626831e+03 -7.563313970345e+03 2.814198505801e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3773837488 LenY= 3773328406 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) PT191119.600S Sun Jan 16 02:24:14 2022 -1.73002835e-01 1.36705540e+00 3.38828393e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1165.2859735 3.571E-9 4.864E-6 -13.0313267,19.2960955,-6.2647688,-2.2668906,6.6895069,5.5733781 C01 [X(C18H23N3O4)] -1.0384942 0.4981877 0.8288027 -0.000006096 -0.000002657 -0.000003148 -0.000008258 0.000006342 0.000006843 0.000013031 0.000004651 -0.000011596 -0.000004953 -0.000000646 0.000000815 0.000002118 0.000008549 0.000002289 -0.000003662 -0.000008137 -0.000002390 -0.000007765 -0.000004810 -0.000007892 -0.000009742 -0.000007399 -0.000002818 0.000012657 -0.000006438 0.000000520 -0.000001774 -0.000001491 0.000004862 -0.000000683 -0.000010278 0.000015013 0.000003845 0.000008861 -0.000007888 0.000001189 -0.000002100 -0.000000438 0.000012541 -0.000003615 0.000002258 0.000006510 0.000004787 0.000010776 0.000004356 0.000002681 0.000004433 -0.000008200 0.000005592 -0.000003774 -0.000007938 -0.000000749 -0.000008576 -0.000000087 0.000004653 0.000003702 0.000001129 0.000005653 0.000004295 0.000001382 0.000002762 0.000005155 -0.000000019 -0.000013451 0.000004536 0.000000153 0.000001382 -0.000005093 -0.000000123 0.000003812 0.000002102 -0.000005252 0.000001817 -0.000003389 0.000004619 0.000003119 0.000002697 -0.000002153 0.000000622 0.000004822 -0.000000458 0.000000148 0.000005118 -0.000006361 0.000004370 0.000002365 0.000000397 0.000000068 0.000001307 0.000004139 -0.000000979 0.000002723 0.000004784 -0.000001196 0.000003122 0.000003282 -0.000000490 0.000002463 0.000001397 -0.000002248 -0.000005789 -0.000002331 0.000000042 -0.000005446 0.000001018 -0.000000372 -0.000005934 0.000002268 -0.000003694 -0.000005860 -0.000001077 -0.000001789 0.000003135 -0.000000468 0.000003467 -0.000003383 -0.000003542 -0.000001294 -0.000004023 -0.000001513 -0.000000842 0.000001372 0.000003262 0.000001715 -0.000003931 -0.000001533 -0.000001497 0.000001399 0.000000144 0.000001092 0.000004490 0.000001428 -0.000000748 -0.000004524 -0.000001397 0.000002041 -0.000002798 -0.000001560 0.000000096 -0.000001238 0.000001299 -0.000001399 -0.000002684 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-BELVIS27 PAULAPLA Optimization pefurazoate CONF73 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 CONF73 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/CONF73/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 1.3304 1.4618 1.3795 1.3707 1.2146 1.2249 1.4849 1.4836 1.3601 1.4289 1.3917 1.3734 1.3114 1.3896 1.5293 1.5414 1.0878 1.5307 1.0929 1.0919 1.4918 1.0872 1.0883 1.0942 1.0928 1.0922 1.3608 1.5174 1.0902 1.0914 1.5325 1.0943 1.0942 1.4334 1.0775 1.5056 1.0974 1.096 1.3623 1.0767 1.0773 1.3585 1.0788 1.0778 1.0783 1.3331 1.0892 1.0852 1.0852 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 48 118.0767 107.0614 116.7496 122.1143 115.9546 129.6025 123.4935 106.8949 105.5466 113.151 109.7679 107.826 113.0527 107.9544 104.5823 111.8328 107.7138 110.0968 109.4898 110.1459 107.4305 113.7838 107.1691 108.0963 110.6104 109.3126 107.6569 124.3783 110.2486 125.3252 124.9053 118.4422 116.6189 110.8757 110.2612 111.5778 108.0028 108.0948 107.8994 116.7025 109.4951 133.7246 106.924 107.902 107.9547 112.9259 111.7032 109.2195 114.3199 107.7751 108.1029 110.4876 109.246 106.6013 106.8645 125.7578 127.3619 116.9449 108.9288 109.5634 107.7381 108.1826 104.7933 105.3354 122.1887 132.436 111.5796 121.7668 126.6472 106.3955 127.1304 126.4724 110.1819 115.9728 133.8443 110.6387 121.7194 127.6376 127.6527 114.1467 118.2005 120.8631 122.7764 116.36 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3.4296 -178.9748 176.9456 55.1977 -62.7278 -176.8681 0.3679 -0.1715 -179.8588 -51.5108 75.8053 -170.8292 154.9803 -77.7036 35.6619 -63.8485 173.5505 57.7686 91.305 -31.296 -147.0778 148.8358 -33.313 -4.8685 172.9827 137.2118 -40.7841 -41.5482 140.4559 -178.9105 -0.9463 0.0088 177.973 179.4399 -1.4245 0.4384 179.5739 -0.6826 -179.7666 0.6895 -178.6086 -161.4709 -41.1214 75.732 72.9576 -166.693 -49.8395 -42.2264 78.123 -165.0235 57.9067 -124.5256 -174.7223 2.8454 -57.5367 120.031 60.3494 179.9121 -60.2006 -58.9574 60.6052 -179.5074 -176.8815 -57.3188 62.5686 108.9645 -67.429 -130.3455 53.261 -11.9748 171.6317 -0.4125 -179.0498 176.1699 -2.4674 -67.9362 168.8183 53.9547 50.5897 -72.6557 172.4806 174.1649 50.9194 -63.9442 -72.94 164.6735 50.5732 48.8287 -73.5578 172.3419 165.7977 43.4112 -70.6891 0.3001 -179.2462 178.9088 -0.6375 -4.8581 175.2439 118.1432 -61.7549 -129.0746 51.0273 -0.4255 178.8206 -178.0909 1.1552 -0.0777 179.5326 179.4725 -0.9173 -179.5956 0.652 0.2988 -179.4536 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00205 0.00219 0.00258 0.00417 0.00458 0.00529 0.00594 0.00663 0.00868 0.01038 0.01165 0.01260 0.01344 0.01401 0.01519 0.01844 0.01971 0.02095 0.02285 0.02430 0.02639 0.02795 0.03065 0.03540 0.03765 0.03843 0.03948 0.04023 0.04084 0.04224 0.04493 0.04504 0.04532 0.04600 0.04664 0.04785 0.05026 0.05157 0.05364 0.05477 0.05982 0.06157 0.06420 0.06722 0.07204 0.07249 0.07645 0.08283 0.08935 0.08966 0.09447 0.09864 0.10115 0.10370 0.10463 0.10594 0.10687 0.11006 0.11231 0.11598 0.11794 0.12089 0.12501 0.13419 0.13826 0.14146 0.14793 0.15931 0.16482 0.16617 0.18151 0.18822 0.19286 0.19456 0.20600 0.20893 0.21973 0.22261 0.22669 0.23313 0.23673 0.24011 0.24142 0.24420 0.24443 0.26824 0.27575 0.27942 0.28489 0.29217 0.29412 0.30565 0.31804 0.31846 0.32119 0.32539 0.32864 0.32952 0.33071 0.33167 0.33298 0.33607 0.33767 0.33816 0.34090 0.34352 0.34383 0.34443 0.34542 0.34762 0.34859 0.35223 0.35444 0.35638 0.36708 0.36840 0.37073 0.37162 0.37475 0.37610 0.37643 0.37943 0.39946 0.42016 0.42390 0.42644 0.44577 0.45856 0.46025 0.46429 0.53754 0.56761 0.57591 0.61359 0.66839 0.74182 0.77378 0.81806 Angle between quadratic step and forces= 72.70 degrees. 1 2 0.00017572 0.00000002 0.00000001 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 2.51412 2.76243 2.60687 2.59019 2.29521 2.31478 2.80608 2.80355 2.57028 2.70019 2.63001 2.59541 2.47813 2.62597 2.88995 2.91275 2.05566 2.89265 2.06527 2.06337 2.81908 2.05445 2.05662 2.06766 2.06507 2.06400 2.57148 2.86750 2.06009 2.06251 2.89595 2.06790 2.06774 2.70868 2.03622 2.84523 2.07369 2.07122 2.57432 2.03465 2.03586 2.56727 2.03872 2.03670 2.03772 2.51922 2.05828 2.05076 2.05065 2.06083 1.86857 2.03767 2.13130 2.02379 2.26199 2.15537 1.86567 1.84214 1.97486 1.91581 1.88192 1.97314 1.88416 1.82531 1.95185 1.87996 1.92155 1.91096 1.92241 1.87502 1.98590 1.87045 1.88664 1.93052 1.90787 1.87897 2.17081 1.92420 2.18734 2.18001 2.06721 2.03538 1.93515 1.92442 1.94740 1.88500 1.88661 1.88320 2.03684 1.91105 2.33394 1.86618 1.88324 1.88417 1.97093 1.94959 1.90624 1.99526 1.88103 1.88675 1.92837 1.90670 1.86054 1.86514 2.19489 2.22288 2.04107 1.90117 1.91224 1.88039 1.88814 1.82899 1.83845 2.13259 2.31144 1.94743 2.12523 2.21041 1.85695 2.21884 2.20736 1.92304 2.02411 2.33602 1.93101 2.12440 2.22770 2.22796 1.99224 2.06299 2.10946 2.14285 2.03087 0.05986 -3.12370 3.08828 0.96338 -1.09481 -3.08693 0.00642 -0.00299 -3.13913 -0.89903 1.32305 -2.98153 2.70492 -1.35618 0.62242 -1.11437 3.02903 1.00825 1.59357 -0.54622 -2.56699 2.59767 -0.58142 -0.08497 3.01912 2.39480 -0.71182 -0.72515 2.45142 -3.12258 -0.01652 0.00015 3.10621 3.13182 -0.02486 0.00765 3.13416 -0.01191 -3.13752 0.01203 -3.11731 -2.81820 -0.71770 1.32177 1.27335 -2.90934 -0.86986 -0.73699 1.36350 -2.88020 1.01066 -2.17338 -3.04948 0.04966 -1.00421 2.09494 1.05330 3.14006 -1.05070 -1.02900 1.05776 -3.13300 -3.08716 -1.00040 1.09203 1.90179 -1.17686 -2.27496 0.92958 -0.20900 2.99554 -0.00720 -3.12501 3.07475 -0.04306 -1.18571 2.94644 0.94169 0.88296 -1.26808 3.01035 3.03975 0.88871 -1.11604 -1.27304 2.87410 0.88267 0.85222 -1.28383 3.00793 2.89372 0.75767 -1.23376 0.00524 -3.12844 3.12255 -0.01113 -0.08479 3.05858 2.06199 -1.07783 -2.25278 0.89060 -0.00743 3.12101 -3.10827 0.02016 -0.00136 3.13343 3.13239 -0.01601 -3.13453 0.01138 0.00522 -3.13206 -0.00001 -0.00000 0.00001 0.00001 -0.00002 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 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 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-0.00001 0.00002 -0.00001 0.00000 -0.00002 0.00005 0.00000 0.00000 -0.00004 -0.00000 0.00004 0.00002 0.00002 -0.00002 -0.00002 -0.00003 0.00000 0.00003 -0.00000 0.00002 -0.00001 -0.00005 -0.00000 0.00002 -0.00002 -0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00001 -0.00002 0.00000 -0.00000 -0.00002 -0.00001 0.00003 0.00000 -0.00002 0.00003 -0.00008 0.00007 0.00000 -0.00005 0.00001 0.00007 -0.00003 0.00001 -0.00000 0.00001 0.00002 -0.00003 0.00002 -0.00001 0.00001 0.00002 -0.00004 -0.00002 -0.00000 -0.00000 0.00001 0.00001 0.00003 -0.00004 0.00001 -0.00000 -0.00000 -0.00000 -0.00002 0.00003 -0.00000 -0.00001 0.00001 0.00004 -0.00003 -0.00000 0.00001 -0.00000 -0.00000 -0.00005 -0.00003 0.00022 0.00033 0.00032 -0.00004 0.00005 -0.00002 0.00000 -0.00012 -0.00008 -0.00006 -0.00005 -0.00001 0.00001 0.00001 -0.00004 -0.00000 -0.00005 -0.00010 -0.00006 0.00001 0.00006 0.00009 0.00014 0.00004 -0.00001 0.00014 0.00009 0.00010 0.00012 0.00001 0.00003 -0.00008 -0.00003 -0.00000 0.00005 -0.00001 -0.00006 0.00001 0.00001 0.00014 0.00015 0.00013 0.00008 0.00009 0.00007 0.00011 0.00011 0.00009 -0.00008 -0.00006 -0.00006 -0.00004 -0.00010 -0.00008 -0.00019 -0.00021 -0.00021 -0.00022 -0.00024 -0.00024 -0.00015 -0.00017 -0.00017 0.00015 0.00003 0.00020 0.00009 0.00015 0.00004 -0.00005 0.00006 0.00005 0.00017 0.00010 0.00017 0.00013 0.00004 0.00010 0.00006 0.00003 0.00009 0.00005 -0.00010 -0.00015 -0.00013 -0.00015 -0.00019 -0.00017 -0.00016 -0.00020 -0.00019 0.00004 0.00001 -0.00008 -0.00011 0.00016 0.00013 0.00019 0.00016 0.00016 0.00013 -0.00001 -0.00001 -0.00004 -0.00003 -0.00001 -0.00004 0.00002 -0.00001 -0.00002 -0.00007 0.00001 -0.00005 -0.00001 -0.00001 0.00003 0.00003 -0.00002 -0.00000 0.00000 0.00000 0.00001 -0.00001 0.00002 -0.00000 -0.00002 0.00000 -0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00003 0.00000 -0.00001 0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00004 0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00000 -0.00002 0.00005 0.00000 0.00000 -0.00004 -0.00000 0.00004 0.00002 0.00002 -0.00002 -0.00002 -0.00003 0.00000 0.00003 -0.00000 0.00002 -0.00001 -0.00005 -0.00000 0.00002 -0.00002 -0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00001 -0.00002 0.00000 -0.00000 -0.00002 -0.00001 0.00003 0.00000 -0.00002 0.00003 -0.00008 0.00007 0.00000 -0.00005 0.00001 0.00007 -0.00003 0.00001 -0.00000 0.00001 0.00002 -0.00003 0.00002 -0.00001 0.00001 0.00002 -0.00004 -0.00002 -0.00000 -0.00000 0.00001 0.00001 0.00003 -0.00004 0.00001 -0.00000 -0.00000 -0.00000 -0.00002 0.00003 -0.00000 -0.00001 0.00001 0.00004 -0.00003 -0.00000 0.00001 -0.00000 -0.00000 -0.00005 -0.00003 0.00022 0.00033 0.00032 -0.00004 0.00005 -0.00002 0.00000 -0.00012 -0.00008 -0.00006 -0.00005 -0.00001 0.00001 0.00001 -0.00004 -0.00000 -0.00005 -0.00010 -0.00006 0.00001 0.00006 0.00009 0.00014 0.00004 -0.00001 0.00014 0.00009 0.00010 0.00012 0.00001 0.00003 -0.00008 -0.00003 -0.00000 0.00005 -0.00001 -0.00006 0.00001 0.00001 0.00014 0.00015 0.00013 0.00008 0.00009 0.00007 0.00011 0.00011 0.00009 -0.00008 -0.00006 -0.00006 -0.00004 -0.00010 -0.00008 -0.00019 -0.00021 -0.00021 -0.00022 -0.00024 -0.00024 -0.00015 -0.00017 -0.00017 0.00015 0.00003 0.00020 0.00009 0.00015 0.00004 -0.00005 0.00006 0.00005 0.00017 0.00010 0.00017 0.00013 0.00004 0.00010 0.00006 0.00003 0.00009 0.00005 -0.00010 -0.00015 -0.00013 -0.00015 -0.00019 -0.00017 -0.00016 -0.00020 -0.00019 0.00004 0.00001 -0.00008 -0.00011 0.00016 0.00013 0.00019 0.00016 0.00016 0.00013 -0.00001 -0.00001 -0.00004 -0.00003 -0.00001 -0.00004 0.00002 -0.00001 -0.00002 -0.00007 0.00001 -0.00005 2.51411 2.76242 2.60690 2.59022 2.29519 2.31478 2.80608 2.80356 2.57029 2.70019 2.63004 2.59541 2.47811 2.62597 2.88993 2.91275 2.05567 2.89265 2.06527 2.06338 2.81909 2.05445 2.05661 2.06766 2.06507 2.06400 2.57147 2.86750 2.06010 2.06250 2.89598 2.06790 2.06773 2.70868 2.03622 2.84522 2.07369 2.07122 2.57432 2.03465 2.03586 2.56726 2.03872 2.03670 2.03771 2.51922 2.05828 2.05076 2.05065 2.06081 1.86857 2.03762 2.13131 2.02379 2.26198 2.15538 1.86566 1.84214 1.97484 1.91587 1.88192 1.97315 1.88412 1.82530 1.95189 1.87998 1.92157 1.91093 1.92239 1.87498 1.98591 1.87049 1.88663 1.93054 1.90786 1.87892 2.17081 1.92422 2.18732 2.18000 2.06723 2.03537 1.93516 1.92441 1.94741 1.88499 1.88661 1.88320 2.03683 1.91104 2.33396 1.86618 1.88323 1.88419 1.97084 1.94966 1.90624 1.99521 1.88104 1.88682 1.92835 1.90671 1.86054 1.86515 2.19491 2.22285 2.04110 1.90116 1.91225 1.88041 1.88810 1.82897 1.83844 2.13259 2.31145 1.94744 2.12527 2.21037 1.85696 2.21884 2.20736 1.92303 2.02409 2.33605 1.93101 2.12439 2.22771 2.22800 1.99220 2.06298 2.10946 2.14285 2.03086 0.05981 -3.12373 3.08850 0.96371 -1.09449 -3.08697 0.00647 -0.00302 -3.13912 -0.89915 1.32297 -2.98159 2.70487 -1.35620 0.62243 -1.11436 3.02899 1.00825 1.59352 -0.54632 -2.56706 2.59768 -0.58136 -0.08488 3.01926 2.39483 -0.71183 -0.72502 2.45150 -3.12248 -0.01640 0.00016 3.10625 3.13173 -0.02490 0.00765 3.13421 -0.01192 -3.13758 0.01205 -3.11730 -2.81806 -0.71756 1.32190 1.27343 -2.90925 -0.86979 -0.73688 1.36362 -2.88011 1.01058 -2.17344 -3.04954 0.04962 -1.00431 2.09485 1.05311 3.13985 -1.05090 -1.02922 1.05752 -3.13323 -3.08731 -1.00057 1.09186 1.90193 -1.17683 -2.27475 0.92967 -0.20884 2.99558 -0.00725 -3.12495 3.07480 -0.04290 -1.18561 2.94660 0.94182 0.88299 -1.26798 3.01042 3.03978 0.88880 -1.11598 -1.27315 2.87395 0.88254 0.85207 -1.28401 3.00776 2.89355 0.75746 -1.23395 0.00528 -3.12843 3.12247 -0.01123 -0.08463 3.05872 2.06217 -1.07767 -2.25262 0.89073 -0.00744 3.12100 -3.10831 0.02013 -0.00136 3.13339 3.13241 -0.01602 -3.13455 0.01131 0.00523 -3.13210 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000003 0.000794 0.000176 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.384838e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 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 1.3304 1.4618 1.3795 1.3707 1.2146 1.2249 1.4849 1.4836 1.3601 1.4289 1.3917 1.3734 1.3114 1.3896 1.5293 1.5414 1.0878 1.5307 1.0929 1.0919 1.4918 1.0872 1.0883 1.0942 1.0928 1.0922 1.3608 1.5174 1.0902 1.0914 1.5325 1.0943 1.0942 1.4334 1.0775 1.5056 1.0974 1.096 1.3623 1.0767 1.0773 1.3585 1.0788 1.0778 1.0783 1.3331 1.0892 1.0852 1.0852 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 48 118.0767 107.0614 116.7496 122.1143 115.9546 129.6025 123.4935 106.8949 105.5466 113.151 109.7679 107.826 113.0527 107.9544 104.5823 111.8328 107.7138 110.0968 109.4898 110.1459 107.4305 113.7838 107.1691 108.0963 110.6104 109.3126 107.6569 124.3783 110.2486 125.3252 124.9053 118.4422 116.6189 110.8757 110.2612 111.5778 108.0028 108.0948 107.8994 116.7025 109.4951 133.7246 106.924 107.902 107.9547 112.9259 111.7032 109.2195 114.3199 107.7751 108.1029 110.4876 109.246 106.6013 106.8645 125.7578 127.3619 116.9449 108.9288 109.5634 107.7381 108.1826 104.7933 105.3354 122.1887 132.436 111.5796 121.7668 126.6472 106.3955 127.1304 126.4724 110.1819 115.9728 133.8443 110.6387 121.7194 127.6376 127.6527 114.1467 118.2005 120.8631 122.7764 116.36 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3.4296 -178.9748 176.9456 55.1977 -62.7278 -176.8681 0.3679 -0.1715 -179.8588 -51.5108 75.8053 -170.8292 154.9803 -77.7036 35.6619 -63.8485 173.5505 57.7686 91.305 -31.296 -147.0778 148.8358 -33.313 -4.8685 172.9827 137.2118 -40.7841 -41.5482 140.4559 -178.9105 -0.9463 0.0088 177.973 179.4399 -1.4245 0.4384 179.5739 -0.6826 -179.7666 0.6895 -178.6086 -161.4709 -41.1214 75.732 72.9576 -166.693 -49.8395 -42.2264 78.123 -165.0235 57.9067 -124.5256 -174.7223 2.8454 -57.5367 120.031 60.3494 179.9121 -60.2006 -58.9574 60.6052 -179.5074 -176.8815 -57.3188 62.5686 108.9645 -67.429 -130.3455 53.261 -11.9748 171.6317 -0.4125 -179.0498 176.1699 -2.4674 -67.9362 168.8183 53.9547 50.5897 -72.6557 172.4806 174.1649 50.9194 -63.9442 -72.94 164.6735 50.5732 48.8287 -73.5578 172.3419 165.7977 43.4112 -70.6891 0.3001 -179.2462 178.9088 -0.6375 -4.8581 175.2439 118.1432 -61.7549 -129.0746 51.0273 -0.4255 178.8206 -178.0909 1.1552 -0.0777 179.5326 179.4725 -0.9173 -179.5956 0.652 0.2988 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2423.4543237494 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 -0.0649037995 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 4.095848 0.000000 2.251672 3.128775 0.000000 3.614734 4.721061 5.126574 0.000000 2.815575 3.434128 3.470473 2.292843 0.000000 3.149594 5.644428 4.816196 2.282403 2.373441 0.000000 4.279220 7.643185 6.198460 4.114263 4.532457 2.220554 0.000000 2.359077 3.572845 2.452739 3.588638 1.484916 2.882890 4.655929 0.000000 3.714763 3.618972 2.873395 4.806062 2.515815 4.190025 5.938642 1.529293 0.000000 3.678156 2.444985 3.821252 2.732076 1.483576 3.716771 5.908007 2.527660 2.999601 0.000000 1.330417 3.305954 1.214571 4.053888 2.475674 3.604479 5.056788 1.541362 2.561364 3.172821 0.000000 2.930257 4.450645 4.335696 1.224927 1.360134 1.428881 3.578440 2.490443 3.759245 2.411894 3.188793 0.000000 4.317129 4.818341 3.224205 6.064391 3.841522 4.999006 6.327627 2.534372 1.530727 4.508399 3.186032 4.921575 0.000000 3.449183 1.379496 3.319607 3.374468 2.492297 4.555581 6.588995 3.099707 3.630331 1.491794 2.997822 3.258847 4.998203 0.000000 1.461816 4.662773 2.720316 4.625970 4.178858 4.405458 5.147824 3.741204 4.952697 4.801012 2.395328 4.197342 5.402890 4.180384 0.000000 2.393928 5.801008 4.193427 4.610766 4.857629 4.440496 4.708591 4.720549 6.108641 5.571324 3.645281 4.436455 6.616535 5.060976 1.517414 0.000000 3.397886 2.237771 3.698214 3.451827 3.312113 4.875485 6.680386 3.922984 4.742887 2.623615 3.397272 3.640739 5.994299 1.360767 3.710121 4.360994 0.000000 3.010746 5.691392 4.911744 3.824271 4.721768 4.324744 4.836855 5.049949 6.493636 5.219921 4.223145 4.060401 7.296054 4.715427 2.562489 1.532471 3.809513 0.000000 3.978914 6.396044 5.301473 3.523067 3.035170 1.391742 2.263018 3.147596 4.120400 4.449960 4.163336 2.552252 4.631807 5.473018 5.297696 5.463449 6.008352 5.582884 0.000000 3.424601 6.565096 5.459117 2.880877 3.571729 1.373434 1.311369 3.951958 5.364420 4.836195 4.274924 2.468599 6.020912 5.430743 4.344340 3.934535 5.443385 3.809767 2.221324 0.000000 4.043238 2.238132 3.745612 4.868737 4.464909 6.114263 7.818141 4.738325 5.337114 3.725346 3.895626 4.961437 6.418864 2.244536 3.960670 4.796398 1.433370 4.473602 7.184308 6.630406 0.000000 4.396341 1.370671 3.403004 5.437268 4.476308 6.463092 8.300912 4.529032 4.735332 3.604547 3.822309 5.305247 5.756088 2.211623 4.524374 5.639089 2.235955 5.544346 7.342444 7.185427 1.358542 0.000000 4.558698 7.549930 6.107893 4.398473 4.266522 2.189876 1.389602 4.242632 5.272235 5.705859 4.990016 3.594597 5.540733 6.605099 5.672028 5.572950 6.971539 5.805020 1.362271 2.151164 8.116108 8.384990 0.000000 3.952541 5.612122 5.398261 4.548491 5.479763 5.552882 6.297442 5.900641 7.214994 5.595432 4.949762 4.987082 8.121091 4.761740 3.269264 2.589683 3.555513 1.505631 6.865865 5.198767 3.901647 5.163549 7.221272 0.000000 4.441823 5.747994 5.449296 5.668298 6.254717 6.582826 7.336449 6.470091 7.655901 6.258783 5.291000 5.984467 8.456547 5.185986 3.424228 3.032085 3.931908 2.548802 7.834271 6.291801 3.779502 5.008951 8.209193 1.333116 0.000000 2.536612 4.650821 3.077732 3.837231 2.092192 2.436433 3.863263 1.087806 2.132531 3.422704 2.098429 2.630132 2.614592 4.100392 3.933804 4.725376 4.793657 5.189469 2.358193 3.413891 5.659515 5.549566 3.315121 6.258441 6.904918 0.000000 4.482630 4.122014 3.923185 4.796459 2.605282 4.218864 6.049413 2.133124 1.092894 3.012416 3.470915 3.788308 2.157278 4.005207 5.819098 6.849505 5.223374 7.078907 3.984515 5.517068 5.970600 5.379736 5.232562 7.827440 8.387049 2.557092 0.000000 3.996620 2.802028 2.692915 5.124117 2.901212 4.933504 6.795166 2.162979 1.091887 2.859766 2.734476 4.241812 2.164863 3.168246 5.059729 6.330781 4.344203 6.654447 5.066121 6.085428 4.726111 3.921199 6.244638 7.159630 7.469132 3.031370 1.761121 0.000000 4.393024 3.224883 4.846116 2.371576 2.082105 3.855641 6.039021 3.418986 3.954076 1.087168 4.115037 2.482444 5.467155 2.132882 5.477927 6.021537 2.954629 5.412434 4.671378 4.919199 4.199638 4.272865 5.904438 5.728608 6.528990 4.162083 3.766511 3.882386 0.000000 4.388492 2.491206 4.052368 3.705161 2.094867 4.398746 6.590396 2.750493 2.622025 1.088316 3.599668 3.245162 4.137256 2.117490 5.546665 6.467063 3.437623 6.241899 4.860493 5.633811 4.294947 3.831766 6.185511 6.607347 7.180453 3.674287 2.436454 2.329592 1.756167 0.000000 4.524386 5.678416 3.907340 6.127539 4.053378 4.698627 5.754994 2.796678 2.175763 4.987804 3.620738 4.921137 1.094157 5.653805 5.680608 6.730087 6.599246 7.444467 4.064829 5.657080 7.168345 6.639444 4.830365 8.433351 8.875076 2.436821 2.498540 3.076287 5.847459 4.709663 0.000000 5.345744 5.228932 4.008348 6.925102 4.652705 5.966177 7.337242 3.480936 2.166995 5.105133 4.146383 5.815798 1.092789 5.604325 6.387321 7.654752 6.699100 8.314486 5.526997 7.048557 7.028047 6.195973 6.464841 9.066882 9.351053 3.647782 2.499149 2.487794 6.043878 4.527018 1.769307 0.000000 4.007555 4.818248 2.636578 6.381882 4.248219 5.331457 6.503406 2.805265 2.183071 4.908281 2.890619 5.269868 1.092222 5.101289 4.859196 6.161279 5.925306 7.012356 5.111655 6.186095 6.167241 5.528527 5.885149 7.793108 7.987269 2.904361 3.076073 2.540103 5.935813 4.676340 1.769881 1.766583 0.000000 2.074863 4.048549 2.655274 4.817973 4.363800 5.041182 6.053587 4.052413 5.114072 4.643921 2.633511 4.536566 5.703529 3.715691 1.090154 2.186263 3.070123 2.792712 6.018942 5.120247 3.024105 3.659520 6.545872 2.977378 2.862184 4.500554 5.998340 4.988650 5.323918 5.372300 6.160728 6.597334 5.150330 0.000000 2.076488 5.226838 2.714399 5.565148 4.840998 5.017938 5.533466 4.092763 5.131643 5.544828 2.686428 4.986236 5.272044 4.956897 1.091436 2.172250 4.623276 3.508489 5.695528 4.942281 4.692420 5.060213 5.963572 4.205399 4.155896 4.161738 6.087299 5.269408 6.324151 6.162277 5.523280 6.227668 4.556201 1.778490 0.000000 3.329532 6.513715 4.817170 5.654768 5.907207 5.511606 5.582050 5.686993 7.007033 6.549540 4.479554 5.526716 7.409346 5.896547 2.124578 1.094285 5.080632 2.172513 6.491004 4.919365 5.275068 6.157757 6.502950 2.790871 2.842479 5.695857 7.811920 7.168370 7.017274 7.427366 7.549552 8.424795 6.838498 2.578945 2.422252 0.000000 2.556878 6.419943 4.549009 4.664908 4.910699 4.011331 3.846398 4.700336 6.130379 5.870132 3.843298 4.357243 6.512199 5.616993 2.128766 1.094199 5.099008 2.156661 4.883126 3.298535 5.690469 6.437390 4.773227 3.491367 4.077976 4.454583 6.809665 6.532734 6.303795 6.736954 6.447319 7.588597 6.109987 3.060740 2.509124 1.754688 0.000000 3.436157 3.276572 4.330966 2.900296 3.466400 4.544809 6.198268 4.274557 5.328393 3.028691 3.803744 3.372523 6.580705 2.174025 3.692813 3.958645 1.077522 3.084408 5.813990 4.912986 2.256134 3.281548 6.661300 2.832710 3.508015 4.981119 5.740663 5.107702 3.085275 4.013270 7.048465 7.375408 6.536764 3.208210 4.728639 4.706433 4.667396 0.000000 3.854293 6.710367 5.899088 4.180486 5.408731 4.569123 4.662274 5.814519 7.309452 6.006712 5.127942 4.527742 8.083613 5.653719 3.474912 2.154921 4.770577 1.097352 5.799253 3.762142 5.508108 6.609341 5.812509 2.116094 3.208194 5.808738 7.821967 7.566332 6.075249 7.053069 8.117709 9.129996 7.840685 3.839914 4.307217 2.585607 2.375973 3.930533 0.000000 2.636739 5.089727 4.602819 2.731088 3.764831 3.444635 4.331417 4.304442 5.760514 4.272294 3.745329 3.021685 6.701774 3.964785 2.745415 2.162090 3.229532 1.096042 4.775766 3.144640 4.193319 5.173594 5.168968 2.120880 3.266529 4.489405 6.234465 5.958009 4.391629 5.319888 6.840404 7.703518 6.565462 2.976221 3.782096 3.070106 2.556651 2.449425 1.737725 0.000000 4.434983 6.234223 5.338096 3.925408 2.955939 2.166266 3.322224 2.994379 3.589767 4.258350 4.295433 2.882455 4.095272 5.441527 5.845538 6.228182 6.199081 6.363435 1.076689 3.246741 7.343407 7.316769 2.234828 7.552048 8.465960 2.300775 3.233801 4.580847 4.523377 4.432674 3.508752 4.858198 4.769987 6.471258 6.201419 7.267227 5.738958 6.157247 6.688577 5.498333 0.000000 3.414420 6.546784 5.604626 2.767644 3.929153 2.145909 2.137024 4.436612 5.929291 4.993071 4.473471 2.743139 6.682768 5.351322 4.050919 3.351685 5.100392 2.947802 3.248247 1.077333 6.258925 6.997388 3.204379 4.317222 5.477271 4.091857 6.168674 6.512039 5.003780 5.920310 6.443791 7.727899 6.746217 4.748614 4.781802 4.291628 2.840327 4.412171 2.757629 2.363454 4.225708 0.000000 4.587436 3.279367 4.416343 5.562864 5.402169 6.835157 8.367393 5.641805 6.317383 4.748940 4.634604 5.754283 7.312944 3.289815 4.167901 4.831551 2.255069 4.477593 7.969810 7.181676 1.078842 2.179909 8.800898 3.599895 3.172874 6.495009 7.000248 5.724432 5.151148 5.365846 8.047757 7.945640 6.959184 3.131238 4.865562 5.104572 5.834927 2.738503 5.473281 4.437261 8.221713 6.682366 0.000000 5.183382 2.081892 3.812317 6.489786 5.367450 7.404139 9.214092 5.238823 5.213147 4.500910 4.487169 6.291251 6.060603 3.206944 5.203244 6.411037 3.306270 6.451164 8.200458 8.145229 2.244048 1.077777 9.244719 6.012429 5.675733 6.255824 5.897875 4.283784 5.212296 4.543313 7.030685 6.359348 5.750909 4.305433 5.571646 6.826801 7.225317 4.336162 7.532440 6.163021 8.113755 7.988723 2.747933 0.000000 5.458245 8.454069 6.859562 5.447247 5.188234 3.244819 2.160874 5.021851 5.873287 6.631028 5.808586 4.622961 5.921543 7.576545 6.534369 6.449385 8.000593 6.788748 2.193768 3.175125 9.114526 9.320179 1.078313 8.231491 9.190265 4.015200 5.779762 6.906607 6.851621 7.012601 5.063762 6.769818 6.292120 7.452250 6.702858 7.318193 5.576022 7.725002 6.752630 6.208471 2.747962 4.192022 9.808572 10.139104 0.000000 4.661501 5.833176 6.112210 4.415082 5.691382 5.790270 6.640930 6.355038 7.651879 5.646024 5.592404 5.100418 8.698561 4.873940 4.209634 3.543938 3.630327 2.189743 7.161840 5.474079 4.116739 5.437161 7.572310 1.089195 2.082277 6.760798 8.149689 7.571280 5.578317 6.686125 9.015035 9.618800 8.477065 3.879209 5.205263 3.830123 4.331698 2.736332 2.514083 2.455421 7.827328 4.542842 3.830129 6.336950 8.612239 0.000000 5.388518 6.072430 6.184774 6.337343 6.983153 7.481709 8.334815 7.279659 8.382766 6.790131 6.121784 6.762106 9.246970 5.606706 4.414669 4.116765 4.283855 3.521827 8.764427 7.245836 3.918446 5.177804 9.199411 2.106937 1.085213 7.804361 9.093573 8.088535 6.992957 7.680980 9.738146 10.088057 8.785204 3.712259 5.117811 3.883853 5.160290 3.912304 4.096500 4.142030 9.355271 6.406966 3.093284 5.756944 10.199982 2.404699 0.000000 4.234041 5.864467 5.058959 6.148465 6.419590 6.737455 7.373698 6.383681 7.520661 6.547085 5.048726 6.262579 8.144092 5.462365 2.971841 2.748151 4.340005 2.854089 7.884633 6.437486 4.031292 5.086285 8.202795 2.126282 1.085156 6.764652 8.351434 7.347629 6.972921 7.401384 8.563050 9.035616 7.555739 2.443969 3.465859 2.304802 3.801585 4.101994 3.567373 3.660114 8.508681 5.715844 3.451817 5.635395 9.127094 3.071812 1.844182 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2771465 0.2242284 0.1656011 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= 2.00D-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= 711 711 711 711 711 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1165.28597353463 -1165.28597353 1 1.160427628198e+03 -7.563313973835e+03 2.814198507924e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3773837488 LenY= 3773328406 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= 3774873600 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= 820000000 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= 2.21D+02 4.38D+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= 4.87D+01 9.97D-01. 144 vectors produced by pass 2 Test12= 5.48D-14 1.00D-09 XBig12= 3.95D-01 4.87D-02. 144 vectors produced by pass 3 Test12= 5.48D-14 1.00D-09 XBig12= 1.96D-03 3.19D-03. 144 vectors produced by pass 4 Test12= 5.48D-14 1.00D-09 XBig12= 3.95D-06 1.13D-04. 121 vectors produced by pass 5 Test12= 5.48D-14 1.00D-09 XBig12= 7.66D-09 6.02D-06. 42 vectors produced by pass 6 Test12= 5.48D-14 1.00D-09 XBig12= 1.28D-11 3.26D-07. 3 vectors produced by pass 7 Test12= 5.48D-14 1.00D-09 XBig12= 1.75D-14 1.18D-08. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 886 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 341.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 368.914 -11.945 356.075 -5.540 15.174 300.036 370.809 -8.770 371.310 -8.885 16.930 308.602 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT169769.800S Sun Jan 16 05:26:48 2022 -1.73002600e-01 1.36705476e+00 3.38827623e-01 3.68914113e+02 -1.19453267e+01 3.56075278e+02 -5.54019538e+00 1.51743677e+01 3.00035710e+02 -5.9262 0.0005 0.0007 0.0009 4.7830 7.6454 30.2105 38.5965 50.7500 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 30.0330 38.5523 50.7168 53.1880 61.5576 72.2681 75.2762 88.2287 91.5100 103.5322 108.5672 126.8607 135.7863 140.0018 167.2471 177.3434 197.6360 207.6421 224.8308 246.6764 251.5760 272.2876 289.2175 327.7363 345.9722 362.8941 379.7287 436.5969 442.0903 479.8865 501.0976 555.9051 561.0614 586.0355 602.9416 609.6471 637.5348 652.7018 665.5940 718.3402 743.2574 756.6963 760.6864 772.0224 784.0536 800.3694 830.6213 847.3777 856.7720 860.2079 885.9367 890.5172 898.9334 902.1196 905.1736 918.8604 919.7526 928.4130 939.5067 943.3044 963.3992 977.4453 1016.5021 1023.9154 1035.4954 1040.3666 1047.2544 1059.8061 1074.1222 1078.1606 1090.6298 1108.4747 1121.0763 1141.5447 1145.9523 1150.1238 1155.4694 1197.3342 1220.1937 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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 16-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/CONF73/opt- #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 CONF73 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 2423.4543237494 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 -0.0649037995 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 4.095848 0.000000 2.251672 3.128775 0.000000 3.614734 4.721061 5.126574 0.000000 2.815575 3.434128 3.470473 2.292843 0.000000 3.149594 5.644428 4.816196 2.282403 2.373441 0.000000 4.279220 7.643185 6.198460 4.114263 4.532457 2.220554 0.000000 2.359077 3.572845 2.452739 3.588638 1.484916 2.882890 4.655929 0.000000 3.714763 3.618972 2.873395 4.806062 2.515815 4.190025 5.938642 1.529293 0.000000 3.678156 2.444985 3.821252 2.732076 1.483576 3.716771 5.908007 2.527660 2.999601 0.000000 1.330417 3.305954 1.214571 4.053888 2.475674 3.604479 5.056788 1.541362 2.561364 3.172821 0.000000 2.930257 4.450645 4.335696 1.224927 1.360134 1.428881 3.578440 2.490443 3.759245 2.411894 3.188793 0.000000 4.317129 4.818341 3.224205 6.064391 3.841522 4.999006 6.327627 2.534372 1.530727 4.508399 3.186032 4.921575 0.000000 3.449183 1.379496 3.319607 3.374468 2.492297 4.555581 6.588995 3.099707 3.630331 1.491794 2.997822 3.258847 4.998203 0.000000 1.461816 4.662773 2.720316 4.625970 4.178858 4.405458 5.147824 3.741204 4.952697 4.801012 2.395328 4.197342 5.402890 4.180384 0.000000 2.393928 5.801008 4.193427 4.610766 4.857629 4.440496 4.708591 4.720549 6.108641 5.571324 3.645281 4.436455 6.616535 5.060976 1.517414 0.000000 3.397886 2.237771 3.698214 3.451827 3.312113 4.875485 6.680386 3.922984 4.742887 2.623615 3.397272 3.640739 5.994299 1.360767 3.710121 4.360994 0.000000 3.010746 5.691392 4.911744 3.824271 4.721768 4.324744 4.836855 5.049949 6.493636 5.219921 4.223145 4.060401 7.296054 4.715427 2.562489 1.532471 3.809513 0.000000 3.978914 6.396044 5.301473 3.523067 3.035170 1.391742 2.263018 3.147596 4.120400 4.449960 4.163336 2.552252 4.631807 5.473018 5.297696 5.463449 6.008352 5.582884 0.000000 3.424601 6.565096 5.459117 2.880877 3.571729 1.373434 1.311369 3.951958 5.364420 4.836195 4.274924 2.468599 6.020912 5.430743 4.344340 3.934535 5.443385 3.809767 2.221324 0.000000 4.043238 2.238132 3.745612 4.868737 4.464909 6.114263 7.818141 4.738325 5.337114 3.725346 3.895626 4.961437 6.418864 2.244536 3.960670 4.796398 1.433370 4.473602 7.184308 6.630406 0.000000 4.396341 1.370671 3.403004 5.437268 4.476308 6.463092 8.300912 4.529032 4.735332 3.604547 3.822309 5.305247 5.756088 2.211623 4.524374 5.639089 2.235955 5.544346 7.342444 7.185427 1.358542 0.000000 4.558698 7.549930 6.107893 4.398473 4.266522 2.189876 1.389602 4.242632 5.272235 5.705859 4.990016 3.594597 5.540733 6.605099 5.672028 5.572950 6.971539 5.805020 1.362271 2.151164 8.116108 8.384990 0.000000 3.952541 5.612122 5.398261 4.548491 5.479763 5.552882 6.297442 5.900641 7.214994 5.595432 4.949762 4.987082 8.121091 4.761740 3.269264 2.589683 3.555513 1.505631 6.865865 5.198767 3.901647 5.163549 7.221272 0.000000 4.441823 5.747994 5.449296 5.668298 6.254717 6.582826 7.336449 6.470091 7.655901 6.258783 5.291000 5.984467 8.456547 5.185986 3.424228 3.032085 3.931908 2.548802 7.834271 6.291801 3.779502 5.008951 8.209193 1.333116 0.000000 2.536612 4.650821 3.077732 3.837231 2.092192 2.436433 3.863263 1.087806 2.132531 3.422704 2.098429 2.630132 2.614592 4.100392 3.933804 4.725376 4.793657 5.189469 2.358193 3.413891 5.659515 5.549566 3.315121 6.258441 6.904918 0.000000 4.482630 4.122014 3.923185 4.796459 2.605282 4.218864 6.049413 2.133124 1.092894 3.012416 3.470915 3.788308 2.157278 4.005207 5.819098 6.849505 5.223374 7.078907 3.984515 5.517068 5.970600 5.379736 5.232562 7.827440 8.387049 2.557092 0.000000 3.996620 2.802028 2.692915 5.124117 2.901212 4.933504 6.795166 2.162979 1.091887 2.859766 2.734476 4.241812 2.164863 3.168246 5.059729 6.330781 4.344203 6.654447 5.066121 6.085428 4.726111 3.921199 6.244638 7.159630 7.469132 3.031370 1.761121 0.000000 4.393024 3.224883 4.846116 2.371576 2.082105 3.855641 6.039021 3.418986 3.954076 1.087168 4.115037 2.482444 5.467155 2.132882 5.477927 6.021537 2.954629 5.412434 4.671378 4.919199 4.199638 4.272865 5.904438 5.728608 6.528990 4.162083 3.766511 3.882386 0.000000 4.388492 2.491206 4.052368 3.705161 2.094867 4.398746 6.590396 2.750493 2.622025 1.088316 3.599668 3.245162 4.137256 2.117490 5.546665 6.467063 3.437623 6.241899 4.860493 5.633811 4.294947 3.831766 6.185511 6.607347 7.180453 3.674287 2.436454 2.329592 1.756167 0.000000 4.524386 5.678416 3.907340 6.127539 4.053378 4.698627 5.754994 2.796678 2.175763 4.987804 3.620738 4.921137 1.094157 5.653805 5.680608 6.730087 6.599246 7.444467 4.064829 5.657080 7.168345 6.639444 4.830365 8.433351 8.875076 2.436821 2.498540 3.076287 5.847459 4.709663 0.000000 5.345744 5.228932 4.008348 6.925102 4.652705 5.966177 7.337242 3.480936 2.166995 5.105133 4.146383 5.815798 1.092789 5.604325 6.387321 7.654752 6.699100 8.314486 5.526997 7.048557 7.028047 6.195973 6.464841 9.066882 9.351053 3.647782 2.499149 2.487794 6.043878 4.527018 1.769307 0.000000 4.007555 4.818248 2.636578 6.381882 4.248219 5.331457 6.503406 2.805265 2.183071 4.908281 2.890619 5.269868 1.092222 5.101289 4.859196 6.161279 5.925306 7.012356 5.111655 6.186095 6.167241 5.528527 5.885149 7.793108 7.987269 2.904361 3.076073 2.540103 5.935813 4.676340 1.769881 1.766583 0.000000 2.074863 4.048549 2.655274 4.817973 4.363800 5.041182 6.053587 4.052413 5.114072 4.643921 2.633511 4.536566 5.703529 3.715691 1.090154 2.186263 3.070123 2.792712 6.018942 5.120247 3.024105 3.659520 6.545872 2.977378 2.862184 4.500554 5.998340 4.988650 5.323918 5.372300 6.160728 6.597334 5.150330 0.000000 2.076488 5.226838 2.714399 5.565148 4.840998 5.017938 5.533466 4.092763 5.131643 5.544828 2.686428 4.986236 5.272044 4.956897 1.091436 2.172250 4.623276 3.508489 5.695528 4.942281 4.692420 5.060213 5.963572 4.205399 4.155896 4.161738 6.087299 5.269408 6.324151 6.162277 5.523280 6.227668 4.556201 1.778490 0.000000 3.329532 6.513715 4.817170 5.654768 5.907207 5.511606 5.582050 5.686993 7.007033 6.549540 4.479554 5.526716 7.409346 5.896547 2.124578 1.094285 5.080632 2.172513 6.491004 4.919365 5.275068 6.157757 6.502950 2.790871 2.842479 5.695857 7.811920 7.168370 7.017274 7.427366 7.549552 8.424795 6.838498 2.578945 2.422252 0.000000 2.556878 6.419943 4.549009 4.664908 4.910699 4.011331 3.846398 4.700336 6.130379 5.870132 3.843298 4.357243 6.512199 5.616993 2.128766 1.094199 5.099008 2.156661 4.883126 3.298535 5.690469 6.437390 4.773227 3.491367 4.077976 4.454583 6.809665 6.532734 6.303795 6.736954 6.447319 7.588597 6.109987 3.060740 2.509124 1.754688 0.000000 3.436157 3.276572 4.330966 2.900296 3.466400 4.544809 6.198268 4.274557 5.328393 3.028691 3.803744 3.372523 6.580705 2.174025 3.692813 3.958645 1.077522 3.084408 5.813990 4.912986 2.256134 3.281548 6.661300 2.832710 3.508015 4.981119 5.740663 5.107702 3.085275 4.013270 7.048465 7.375408 6.536764 3.208210 4.728639 4.706433 4.667396 0.000000 3.854293 6.710367 5.899088 4.180486 5.408731 4.569123 4.662274 5.814519 7.309452 6.006712 5.127942 4.527742 8.083613 5.653719 3.474912 2.154921 4.770577 1.097352 5.799253 3.762142 5.508108 6.609341 5.812509 2.116094 3.208194 5.808738 7.821967 7.566332 6.075249 7.053069 8.117709 9.129996 7.840685 3.839914 4.307217 2.585607 2.375973 3.930533 0.000000 2.636739 5.089727 4.602819 2.731088 3.764831 3.444635 4.331417 4.304442 5.760514 4.272294 3.745329 3.021685 6.701774 3.964785 2.745415 2.162090 3.229532 1.096042 4.775766 3.144640 4.193319 5.173594 5.168968 2.120880 3.266529 4.489405 6.234465 5.958009 4.391629 5.319888 6.840404 7.703518 6.565462 2.976221 3.782096 3.070106 2.556651 2.449425 1.737725 0.000000 4.434983 6.234223 5.338096 3.925408 2.955939 2.166266 3.322224 2.994379 3.589767 4.258350 4.295433 2.882455 4.095272 5.441527 5.845538 6.228182 6.199081 6.363435 1.076689 3.246741 7.343407 7.316769 2.234828 7.552048 8.465960 2.300775 3.233801 4.580847 4.523377 4.432674 3.508752 4.858198 4.769987 6.471258 6.201419 7.267227 5.738958 6.157247 6.688577 5.498333 0.000000 3.414420 6.546784 5.604626 2.767644 3.929153 2.145909 2.137024 4.436612 5.929291 4.993071 4.473471 2.743139 6.682768 5.351322 4.050919 3.351685 5.100392 2.947802 3.248247 1.077333 6.258925 6.997388 3.204379 4.317222 5.477271 4.091857 6.168674 6.512039 5.003780 5.920310 6.443791 7.727899 6.746217 4.748614 4.781802 4.291628 2.840327 4.412171 2.757629 2.363454 4.225708 0.000000 4.587436 3.279367 4.416343 5.562864 5.402169 6.835157 8.367393 5.641805 6.317383 4.748940 4.634604 5.754283 7.312944 3.289815 4.167901 4.831551 2.255069 4.477593 7.969810 7.181676 1.078842 2.179909 8.800898 3.599895 3.172874 6.495009 7.000248 5.724432 5.151148 5.365846 8.047757 7.945640 6.959184 3.131238 4.865562 5.104572 5.834927 2.738503 5.473281 4.437261 8.221713 6.682366 0.000000 5.183382 2.081892 3.812317 6.489786 5.367450 7.404139 9.214092 5.238823 5.213147 4.500910 4.487169 6.291251 6.060603 3.206944 5.203244 6.411037 3.306270 6.451164 8.200458 8.145229 2.244048 1.077777 9.244719 6.012429 5.675733 6.255824 5.897875 4.283784 5.212296 4.543313 7.030685 6.359348 5.750909 4.305433 5.571646 6.826801 7.225317 4.336162 7.532440 6.163021 8.113755 7.988723 2.747933 0.000000 5.458245 8.454069 6.859562 5.447247 5.188234 3.244819 2.160874 5.021851 5.873287 6.631028 5.808586 4.622961 5.921543 7.576545 6.534369 6.449385 8.000593 6.788748 2.193768 3.175125 9.114526 9.320179 1.078313 8.231491 9.190265 4.015200 5.779762 6.906607 6.851621 7.012601 5.063762 6.769818 6.292120 7.452250 6.702858 7.318193 5.576022 7.725002 6.752630 6.208471 2.747962 4.192022 9.808572 10.139104 0.000000 4.661501 5.833176 6.112210 4.415082 5.691382 5.790270 6.640930 6.355038 7.651879 5.646024 5.592404 5.100418 8.698561 4.873940 4.209634 3.543938 3.630327 2.189743 7.161840 5.474079 4.116739 5.437161 7.572310 1.089195 2.082277 6.760798 8.149689 7.571280 5.578317 6.686125 9.015035 9.618800 8.477065 3.879209 5.205263 3.830123 4.331698 2.736332 2.514083 2.455421 7.827328 4.542842 3.830129 6.336950 8.612239 0.000000 5.388518 6.072430 6.184774 6.337343 6.983153 7.481709 8.334815 7.279659 8.382766 6.790131 6.121784 6.762106 9.246970 5.606706 4.414669 4.116765 4.283855 3.521827 8.764427 7.245836 3.918446 5.177804 9.199411 2.106937 1.085213 7.804361 9.093573 8.088535 6.992957 7.680980 9.738146 10.088057 8.785204 3.712259 5.117811 3.883853 5.160290 3.912304 4.096500 4.142030 9.355271 6.406966 3.093284 5.756944 10.199982 2.404699 0.000000 4.234041 5.864467 5.058959 6.148465 6.419590 6.737455 7.373698 6.383681 7.520661 6.547085 5.048726 6.262579 8.144092 5.462365 2.971841 2.748151 4.340005 2.854089 7.884633 6.437486 4.031292 5.086285 8.202795 2.126282 1.085156 6.764652 8.351434 7.347629 6.972921 7.401384 8.563050 9.035616 7.555739 2.443969 3.465859 2.304802 3.801585 4.101994 3.567373 3.660114 8.508681 5.715844 3.451817 5.635395 9.127094 3.071812 1.844182 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2771465 0.2242284 0.1656011 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= 2.00D-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= 711 711 711 711 711 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1165.28597353452 -1165.28597353 1 1.160427625646e+03 -7.563313970190e+03 2.814198506830e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3773837488 LenY= 3773328406 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. PT1310.100S Sun Jan 16 05:28:15 2022 GINC-BELVIS27 PAULAPLA 16-Jan-2022 0 Wavefunction pefurazoate CONF73 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1165.2859735 RMSD=3.742e-09 Dipole=-1.0384945,0.4981877,0.8288037 Quadrupole=-13.0313196,19.2960913,-6.2647717,-2.2668896,6.6895039,5.5733771 PG=C01 [X(C18H23N3O4)] 0 0.527378385 -0.7085578799 0.8718496592 0 -3.4144376257 0.0915074701 0.0985753148 0 -1.221459657 -0.4433526933 2.2651400578 0 0.5329720832 0.9214723975 -2.3544904544 0 -0.3874887406 1.6407929786 -0.3815587079 0 1.9625923696 1.6049196555 -0.7117941073 0 4.127116557 1.2389376694 -0.3774974151 0 -0.2831582115 1.4958810176 1.0925817312 0 -1.2516303286 2.4005619945 1.8557016079 0 -1.744290773 1.5222808239 -0.9698099115 0 -0.4124016802 0.0098092478 1.4807599939 0 0.6490604217 1.3478767705 -1.2120589062 0 -0.8320446868 2.5795085704 3.3168831237 0 -2.3625894367 0.1766263259 -0.7898950071 0 0.5478855748 -2.1518400448 1.1029841129 0 1.6567044997 -2.7219858482 0.2381147738 0 -2.0796427237 -1.0614233298 -1.2786290855 0 1.3851890375 -2.6448444137 -1.2681374167 0 2.4331059254 2.6821350672 0.033303896 0 3.0334130218 0.7733796445 -0.9313540294 0 -2.9953373053 -1.9728223326 -0.6578191152 0 -3.7803221539 -1.2278341779 0.1634158371 0 3.7603525549 2.438645092 0.2201479631 0 0.3566180777 -3.5926977475 -1.8253998155 0 -0.2919817106 -4.5620502844 -1.1797437047 0 0.7292601128 1.7677842407 1.3830982728 0 -1.2609381887 3.3731391396 1.3572788005 0 -2.2643345904 1.9958699623 1.8021085405 0 -1.6586374576 1.7659888892 -2.0258418805 0 -2.380000554 2.2751676847 -0.5077858899 0 0.1600465664 3.0359683944 3.3845483174 0 -1.5394210824 3.2303083604 3.8367533292 0 -0.8029321268 1.6245974926 3.8462665791 0 -0.4356784594 -2.5462092073 0.8470346324 0 0.7372213082 -2.3199015299 2.1646522933 0 1.8199188363 -3.7595317377 0.5452282809 0 2.579107607 -2.1795389849 0.4665780891 0 -1.2965477049 -1.2976232662 -1.9800744314 0 2.3248745091 -2.8158248844 -1.8084497217 0 1.0901049395 -1.6238380485 -1.5360530778 0 1.7982437955 3.5040851351 0.3172181732 0 2.933682281 -0.1458470413 -1.4842752706 0 -3.0505780769 -3.0404191403 -0.8030283009 0 -4.6012822684 -1.4581342624 0.8226498215 0 4.4767686836 3.0566367045 0.7374417431 0 0.1403994811 -3.444301977 -2.8825536788 0 -1.0121509134 -5.1891690667 -1.6952692543 0 -0.1405972082 -4.7689270198 -0.1253013615 Gaussian 16 16-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/CONF73/opt- #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 CONF73 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 2423.4543237494 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 -0.0649037995 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 4.095848 0.000000 2.251672 3.128775 0.000000 3.614734 4.721061 5.126574 0.000000 2.815575 3.434128 3.470473 2.292843 0.000000 3.149594 5.644428 4.816196 2.282403 2.373441 0.000000 4.279220 7.643185 6.198460 4.114263 4.532457 2.220554 0.000000 2.359077 3.572845 2.452739 3.588638 1.484916 2.882890 4.655929 0.000000 3.714763 3.618972 2.873395 4.806062 2.515815 4.190025 5.938642 1.529293 0.000000 3.678156 2.444985 3.821252 2.732076 1.483576 3.716771 5.908007 2.527660 2.999601 0.000000 1.330417 3.305954 1.214571 4.053888 2.475674 3.604479 5.056788 1.541362 2.561364 3.172821 0.000000 2.930257 4.450645 4.335696 1.224927 1.360134 1.428881 3.578440 2.490443 3.759245 2.411894 3.188793 0.000000 4.317129 4.818341 3.224205 6.064391 3.841522 4.999006 6.327627 2.534372 1.530727 4.508399 3.186032 4.921575 0.000000 3.449183 1.379496 3.319607 3.374468 2.492297 4.555581 6.588995 3.099707 3.630331 1.491794 2.997822 3.258847 4.998203 0.000000 1.461816 4.662773 2.720316 4.625970 4.178858 4.405458 5.147824 3.741204 4.952697 4.801012 2.395328 4.197342 5.402890 4.180384 0.000000 2.393928 5.801008 4.193427 4.610766 4.857629 4.440496 4.708591 4.720549 6.108641 5.571324 3.645281 4.436455 6.616535 5.060976 1.517414 0.000000 3.397886 2.237771 3.698214 3.451827 3.312113 4.875485 6.680386 3.922984 4.742887 2.623615 3.397272 3.640739 5.994299 1.360767 3.710121 4.360994 0.000000 3.010746 5.691392 4.911744 3.824271 4.721768 4.324744 4.836855 5.049949 6.493636 5.219921 4.223145 4.060401 7.296054 4.715427 2.562489 1.532471 3.809513 0.000000 3.978914 6.396044 5.301473 3.523067 3.035170 1.391742 2.263018 3.147596 4.120400 4.449960 4.163336 2.552252 4.631807 5.473018 5.297696 5.463449 6.008352 5.582884 0.000000 3.424601 6.565096 5.459117 2.880877 3.571729 1.373434 1.311369 3.951958 5.364420 4.836195 4.274924 2.468599 6.020912 5.430743 4.344340 3.934535 5.443385 3.809767 2.221324 0.000000 4.043238 2.238132 3.745612 4.868737 4.464909 6.114263 7.818141 4.738325 5.337114 3.725346 3.895626 4.961437 6.418864 2.244536 3.960670 4.796398 1.433370 4.473602 7.184308 6.630406 0.000000 4.396341 1.370671 3.403004 5.437268 4.476308 6.463092 8.300912 4.529032 4.735332 3.604547 3.822309 5.305247 5.756088 2.211623 4.524374 5.639089 2.235955 5.544346 7.342444 7.185427 1.358542 0.000000 4.558698 7.549930 6.107893 4.398473 4.266522 2.189876 1.389602 4.242632 5.272235 5.705859 4.990016 3.594597 5.540733 6.605099 5.672028 5.572950 6.971539 5.805020 1.362271 2.151164 8.116108 8.384990 0.000000 3.952541 5.612122 5.398261 4.548491 5.479763 5.552882 6.297442 5.900641 7.214994 5.595432 4.949762 4.987082 8.121091 4.761740 3.269264 2.589683 3.555513 1.505631 6.865865 5.198767 3.901647 5.163549 7.221272 0.000000 4.441823 5.747994 5.449296 5.668298 6.254717 6.582826 7.336449 6.470091 7.655901 6.258783 5.291000 5.984467 8.456547 5.185986 3.424228 3.032085 3.931908 2.548802 7.834271 6.291801 3.779502 5.008951 8.209193 1.333116 0.000000 2.536612 4.650821 3.077732 3.837231 2.092192 2.436433 3.863263 1.087806 2.132531 3.422704 2.098429 2.630132 2.614592 4.100392 3.933804 4.725376 4.793657 5.189469 2.358193 3.413891 5.659515 5.549566 3.315121 6.258441 6.904918 0.000000 4.482630 4.122014 3.923185 4.796459 2.605282 4.218864 6.049413 2.133124 1.092894 3.012416 3.470915 3.788308 2.157278 4.005207 5.819098 6.849505 5.223374 7.078907 3.984515 5.517068 5.970600 5.379736 5.232562 7.827440 8.387049 2.557092 0.000000 3.996620 2.802028 2.692915 5.124117 2.901212 4.933504 6.795166 2.162979 1.091887 2.859766 2.734476 4.241812 2.164863 3.168246 5.059729 6.330781 4.344203 6.654447 5.066121 6.085428 4.726111 3.921199 6.244638 7.159630 7.469132 3.031370 1.761121 0.000000 4.393024 3.224883 4.846116 2.371576 2.082105 3.855641 6.039021 3.418986 3.954076 1.087168 4.115037 2.482444 5.467155 2.132882 5.477927 6.021537 2.954629 5.412434 4.671378 4.919199 4.199638 4.272865 5.904438 5.728608 6.528990 4.162083 3.766511 3.882386 0.000000 4.388492 2.491206 4.052368 3.705161 2.094867 4.398746 6.590396 2.750493 2.622025 1.088316 3.599668 3.245162 4.137256 2.117490 5.546665 6.467063 3.437623 6.241899 4.860493 5.633811 4.294947 3.831766 6.185511 6.607347 7.180453 3.674287 2.436454 2.329592 1.756167 0.000000 4.524386 5.678416 3.907340 6.127539 4.053378 4.698627 5.754994 2.796678 2.175763 4.987804 3.620738 4.921137 1.094157 5.653805 5.680608 6.730087 6.599246 7.444467 4.064829 5.657080 7.168345 6.639444 4.830365 8.433351 8.875076 2.436821 2.498540 3.076287 5.847459 4.709663 0.000000 5.345744 5.228932 4.008348 6.925102 4.652705 5.966177 7.337242 3.480936 2.166995 5.105133 4.146383 5.815798 1.092789 5.604325 6.387321 7.654752 6.699100 8.314486 5.526997 7.048557 7.028047 6.195973 6.464841 9.066882 9.351053 3.647782 2.499149 2.487794 6.043878 4.527018 1.769307 0.000000 4.007555 4.818248 2.636578 6.381882 4.248219 5.331457 6.503406 2.805265 2.183071 4.908281 2.890619 5.269868 1.092222 5.101289 4.859196 6.161279 5.925306 7.012356 5.111655 6.186095 6.167241 5.528527 5.885149 7.793108 7.987269 2.904361 3.076073 2.540103 5.935813 4.676340 1.769881 1.766583 0.000000 2.074863 4.048549 2.655274 4.817973 4.363800 5.041182 6.053587 4.052413 5.114072 4.643921 2.633511 4.536566 5.703529 3.715691 1.090154 2.186263 3.070123 2.792712 6.018942 5.120247 3.024105 3.659520 6.545872 2.977378 2.862184 4.500554 5.998340 4.988650 5.323918 5.372300 6.160728 6.597334 5.150330 0.000000 2.076488 5.226838 2.714399 5.565148 4.840998 5.017938 5.533466 4.092763 5.131643 5.544828 2.686428 4.986236 5.272044 4.956897 1.091436 2.172250 4.623276 3.508489 5.695528 4.942281 4.692420 5.060213 5.963572 4.205399 4.155896 4.161738 6.087299 5.269408 6.324151 6.162277 5.523280 6.227668 4.556201 1.778490 0.000000 3.329532 6.513715 4.817170 5.654768 5.907207 5.511606 5.582050 5.686993 7.007033 6.549540 4.479554 5.526716 7.409346 5.896547 2.124578 1.094285 5.080632 2.172513 6.491004 4.919365 5.275068 6.157757 6.502950 2.790871 2.842479 5.695857 7.811920 7.168370 7.017274 7.427366 7.549552 8.424795 6.838498 2.578945 2.422252 0.000000 2.556878 6.419943 4.549009 4.664908 4.910699 4.011331 3.846398 4.700336 6.130379 5.870132 3.843298 4.357243 6.512199 5.616993 2.128766 1.094199 5.099008 2.156661 4.883126 3.298535 5.690469 6.437390 4.773227 3.491367 4.077976 4.454583 6.809665 6.532734 6.303795 6.736954 6.447319 7.588597 6.109987 3.060740 2.509124 1.754688 0.000000 3.436157 3.276572 4.330966 2.900296 3.466400 4.544809 6.198268 4.274557 5.328393 3.028691 3.803744 3.372523 6.580705 2.174025 3.692813 3.958645 1.077522 3.084408 5.813990 4.912986 2.256134 3.281548 6.661300 2.832710 3.508015 4.981119 5.740663 5.107702 3.085275 4.013270 7.048465 7.375408 6.536764 3.208210 4.728639 4.706433 4.667396 0.000000 3.854293 6.710367 5.899088 4.180486 5.408731 4.569123 4.662274 5.814519 7.309452 6.006712 5.127942 4.527742 8.083613 5.653719 3.474912 2.154921 4.770577 1.097352 5.799253 3.762142 5.508108 6.609341 5.812509 2.116094 3.208194 5.808738 7.821967 7.566332 6.075249 7.053069 8.117709 9.129996 7.840685 3.839914 4.307217 2.585607 2.375973 3.930533 0.000000 2.636739 5.089727 4.602819 2.731088 3.764831 3.444635 4.331417 4.304442 5.760514 4.272294 3.745329 3.021685 6.701774 3.964785 2.745415 2.162090 3.229532 1.096042 4.775766 3.144640 4.193319 5.173594 5.168968 2.120880 3.266529 4.489405 6.234465 5.958009 4.391629 5.319888 6.840404 7.703518 6.565462 2.976221 3.782096 3.070106 2.556651 2.449425 1.737725 0.000000 4.434983 6.234223 5.338096 3.925408 2.955939 2.166266 3.322224 2.994379 3.589767 4.258350 4.295433 2.882455 4.095272 5.441527 5.845538 6.228182 6.199081 6.363435 1.076689 3.246741 7.343407 7.316769 2.234828 7.552048 8.465960 2.300775 3.233801 4.580847 4.523377 4.432674 3.508752 4.858198 4.769987 6.471258 6.201419 7.267227 5.738958 6.157247 6.688577 5.498333 0.000000 3.414420 6.546784 5.604626 2.767644 3.929153 2.145909 2.137024 4.436612 5.929291 4.993071 4.473471 2.743139 6.682768 5.351322 4.050919 3.351685 5.100392 2.947802 3.248247 1.077333 6.258925 6.997388 3.204379 4.317222 5.477271 4.091857 6.168674 6.512039 5.003780 5.920310 6.443791 7.727899 6.746217 4.748614 4.781802 4.291628 2.840327 4.412171 2.757629 2.363454 4.225708 0.000000 4.587436 3.279367 4.416343 5.562864 5.402169 6.835157 8.367393 5.641805 6.317383 4.748940 4.634604 5.754283 7.312944 3.289815 4.167901 4.831551 2.255069 4.477593 7.969810 7.181676 1.078842 2.179909 8.800898 3.599895 3.172874 6.495009 7.000248 5.724432 5.151148 5.365846 8.047757 7.945640 6.959184 3.131238 4.865562 5.104572 5.834927 2.738503 5.473281 4.437261 8.221713 6.682366 0.000000 5.183382 2.081892 3.812317 6.489786 5.367450 7.404139 9.214092 5.238823 5.213147 4.500910 4.487169 6.291251 6.060603 3.206944 5.203244 6.411037 3.306270 6.451164 8.200458 8.145229 2.244048 1.077777 9.244719 6.012429 5.675733 6.255824 5.897875 4.283784 5.212296 4.543313 7.030685 6.359348 5.750909 4.305433 5.571646 6.826801 7.225317 4.336162 7.532440 6.163021 8.113755 7.988723 2.747933 0.000000 5.458245 8.454069 6.859562 5.447247 5.188234 3.244819 2.160874 5.021851 5.873287 6.631028 5.808586 4.622961 5.921543 7.576545 6.534369 6.449385 8.000593 6.788748 2.193768 3.175125 9.114526 9.320179 1.078313 8.231491 9.190265 4.015200 5.779762 6.906607 6.851621 7.012601 5.063762 6.769818 6.292120 7.452250 6.702858 7.318193 5.576022 7.725002 6.752630 6.208471 2.747962 4.192022 9.808572 10.139104 0.000000 4.661501 5.833176 6.112210 4.415082 5.691382 5.790270 6.640930 6.355038 7.651879 5.646024 5.592404 5.100418 8.698561 4.873940 4.209634 3.543938 3.630327 2.189743 7.161840 5.474079 4.116739 5.437161 7.572310 1.089195 2.082277 6.760798 8.149689 7.571280 5.578317 6.686125 9.015035 9.618800 8.477065 3.879209 5.205263 3.830123 4.331698 2.736332 2.514083 2.455421 7.827328 4.542842 3.830129 6.336950 8.612239 0.000000 5.388518 6.072430 6.184774 6.337343 6.983153 7.481709 8.334815 7.279659 8.382766 6.790131 6.121784 6.762106 9.246970 5.606706 4.414669 4.116765 4.283855 3.521827 8.764427 7.245836 3.918446 5.177804 9.199411 2.106937 1.085213 7.804361 9.093573 8.088535 6.992957 7.680980 9.738146 10.088057 8.785204 3.712259 5.117811 3.883853 5.160290 3.912304 4.096500 4.142030 9.355271 6.406966 3.093284 5.756944 10.199982 2.404699 0.000000 4.234041 5.864467 5.058959 6.148465 6.419590 6.737455 7.373698 6.383681 7.520661 6.547085 5.048726 6.262579 8.144092 5.462365 2.971841 2.748151 4.340005 2.854089 7.884633 6.437486 4.031292 5.086285 8.202795 2.126282 1.085156 6.764652 8.351434 7.347629 6.972921 7.401384 8.563050 9.035616 7.555739 2.443969 3.465859 2.304802 3.801585 4.101994 3.567373 3.660114 8.508681 5.715844 3.451817 5.635395 9.127094 3.071812 1.844182 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2771465 0.2242284 0.1656011 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= 2.00D-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= 711 711 711 711 711 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1165.28597353451 -1165.28597353 1 1.160427625646e+03 -7.563313970190e+03 2.814198506830e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3773837488 LenY= 3773328406 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 4.5592 271.94 0.0450 0.000 92 93 0.70109 -1165.11842523 2 Singlet-A 4.9057 252.73 0.0332 0.000 91 93 0.69445 3 Singlet-A 5.2016 238.36 0.0481 0.000 89 93 0.50131 89 94 0.14993 89 95 0.11813 90 93 0.34527 92 94 0.21192 4 Singlet-A 5.3316 232.55 0.0324 0.000 89 93 -0.12162 90 93 0.50936 92 94 -0.43392 92 95 -0.17141 5 Singlet-A 5.3725 230.78 0.0228 0.000 89 93 -0.35936 90 93 0.34243 92 94 0.42932 92 95 0.19133 6 Singlet-A 5.6132 220.88 0.0048 0.000 83 93 -0.15775 84 93 0.14521 85 93 -0.20292 87 93 0.53358 89 93 -0.10289 89 94 0.12026 91 94 -0.17918 7 Singlet-A 5.7558 215.41 0.2279 0.000 85 93 -0.11097 88 93 0.11117 89 94 0.11173 89 95 0.13620 91 94 0.20452 92 94 -0.23215 92 95 0.54416 8 Singlet-A 5.7809 214.47 0.0682 0.000 87 93 0.22332 91 94 0.61631 91 95 0.11672 92 95 -0.12226 9 Singlet-A 5.8294 212.69 0.0046 0.000 92 96 0.53993 92 97 -0.39778 92 100 0.14359 10 Singlet-A 5.8976 210.23 0.0103 0.000 85 93 -0.10574 86 93 0.32246 87 93 -0.19289 88 93 0.18460 89 93 -0.16450 89 94 0.27867 90 94 0.19566 91 94 0.10108 92 95 -0.20429 92 96 0.19440 92 97 0.13964 PT68251S Sun Jan 16 06:39:34 2022 GINC-BELVIS27 PAULAPLA 16-Jan-2022 0 Electronic spectrum pefurazoate CONF73 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1165.2859735 RMSD=4.186e-09 PG=C01[X(C18H23N3O4)] 0 0.527378385 -0.7085578799 0.8718496592 0 -3.4144376257 0.0915074701 0.0985753148 0 -1.221459657 -0.4433526933 2.2651400578 0 0.5329720832 0.9214723975 -2.3544904544 0 -0.3874887406 1.6407929786 -0.3815587079 0 1.9625923696 1.6049196555 -0.7117941073 0 4.127116557 1.2389376694 -0.3774974151 0 -0.2831582115 1.4958810176 1.0925817312 0 -1.2516303286 2.4005619945 1.8557016079 0 -1.744290773 1.5222808239 -0.9698099115 0 -0.4124016802 0.0098092478 1.4807599939 0 0.6490604217 1.3478767705 -1.2120589062 0 -0.8320446868 2.5795085704 3.3168831237 0 -2.3625894367 0.1766263259 -0.7898950071 0 0.5478855748 -2.1518400448 1.1029841129 0 1.6567044997 -2.7219858482 0.2381147738 0 -2.0796427237 -1.0614233298 -1.2786290855 0 1.3851890375 -2.6448444137 -1.2681374167 0 2.4331059254 2.6821350672 0.033303896 0 3.0334130218 0.7733796445 -0.9313540294 0 -2.9953373053 -1.9728223326 -0.6578191152 0 -3.7803221539 -1.2278341779 0.1634158371 0 3.7603525549 2.438645092 0.2201479631 0 0.3566180777 -3.5926977475 -1.8253998155 0 -0.2919817106 -4.5620502844 -1.1797437047 0 0.7292601128 1.7677842407 1.3830982728 0 -1.2609381887 3.3731391396 1.3572788005 0 -2.2643345904 1.9958699623 1.8021085405 0 -1.6586374576 1.7659888892 -2.0258418805 0 -2.380000554 2.2751676847 -0.5077858899 0 0.1600465664 3.0359683944 3.3845483174 0 -1.5394210824 3.2303083604 3.8367533292 0 -0.8029321268 1.6245974926 3.8462665791 0 -0.4356784594 -2.5462092073 0.8470346324 0 0.7372213082 -2.3199015299 2.1646522933 0 1.8199188363 -3.7595317377 0.5452282809 0 2.579107607 -2.1795389849 0.4665780891 0 -1.2965477049 -1.2976232662 -1.9800744314 0 2.3248745091 -2.8158248844 -1.8084497217 0 1.0901049395 -1.6238380485 -1.5360530778 0 1.7982437955 3.5040851351 0.3172181732 0 2.933682281 -0.1458470413 -1.4842752706 0 -3.0505780769 -3.0404191403 -0.8030283009 0 -4.6012822684 -1.4581342624 0.8226498215 0 4.4767686836 3.0566367045 0.7374417431 0 0.1403994811 -3.444301977 -2.8825536788 0 -1.0121509134 -5.1891690667 -1.6952692543 0 -0.1405972082 -4.7689270198 -0.1253013615 Gaussian 16 16-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/CONF73/opt- #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 CONF73 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 2423.4543237494 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 -0.0649037995 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 4.095848 0.000000 2.251672 3.128775 0.000000 3.614734 4.721061 5.126574 0.000000 2.815575 3.434128 3.470473 2.292843 0.000000 3.149594 5.644428 4.816196 2.282403 2.373441 0.000000 4.279220 7.643185 6.198460 4.114263 4.532457 2.220554 0.000000 2.359077 3.572845 2.452739 3.588638 1.484916 2.882890 4.655929 0.000000 3.714763 3.618972 2.873395 4.806062 2.515815 4.190025 5.938642 1.529293 0.000000 3.678156 2.444985 3.821252 2.732076 1.483576 3.716771 5.908007 2.527660 2.999601 0.000000 1.330417 3.305954 1.214571 4.053888 2.475674 3.604479 5.056788 1.541362 2.561364 3.172821 0.000000 2.930257 4.450645 4.335696 1.224927 1.360134 1.428881 3.578440 2.490443 3.759245 2.411894 3.188793 0.000000 4.317129 4.818341 3.224205 6.064391 3.841522 4.999006 6.327627 2.534372 1.530727 4.508399 3.186032 4.921575 0.000000 3.449183 1.379496 3.319607 3.374468 2.492297 4.555581 6.588995 3.099707 3.630331 1.491794 2.997822 3.258847 4.998203 0.000000 1.461816 4.662773 2.720316 4.625970 4.178858 4.405458 5.147824 3.741204 4.952697 4.801012 2.395328 4.197342 5.402890 4.180384 0.000000 2.393928 5.801008 4.193427 4.610766 4.857629 4.440496 4.708591 4.720549 6.108641 5.571324 3.645281 4.436455 6.616535 5.060976 1.517414 0.000000 3.397886 2.237771 3.698214 3.451827 3.312113 4.875485 6.680386 3.922984 4.742887 2.623615 3.397272 3.640739 5.994299 1.360767 3.710121 4.360994 0.000000 3.010746 5.691392 4.911744 3.824271 4.721768 4.324744 4.836855 5.049949 6.493636 5.219921 4.223145 4.060401 7.296054 4.715427 2.562489 1.532471 3.809513 0.000000 3.978914 6.396044 5.301473 3.523067 3.035170 1.391742 2.263018 3.147596 4.120400 4.449960 4.163336 2.552252 4.631807 5.473018 5.297696 5.463449 6.008352 5.582884 0.000000 3.424601 6.565096 5.459117 2.880877 3.571729 1.373434 1.311369 3.951958 5.364420 4.836195 4.274924 2.468599 6.020912 5.430743 4.344340 3.934535 5.443385 3.809767 2.221324 0.000000 4.043238 2.238132 3.745612 4.868737 4.464909 6.114263 7.818141 4.738325 5.337114 3.725346 3.895626 4.961437 6.418864 2.244536 3.960670 4.796398 1.433370 4.473602 7.184308 6.630406 0.000000 4.396341 1.370671 3.403004 5.437268 4.476308 6.463092 8.300912 4.529032 4.735332 3.604547 3.822309 5.305247 5.756088 2.211623 4.524374 5.639089 2.235955 5.544346 7.342444 7.185427 1.358542 0.000000 4.558698 7.549930 6.107893 4.398473 4.266522 2.189876 1.389602 4.242632 5.272235 5.705859 4.990016 3.594597 5.540733 6.605099 5.672028 5.572950 6.971539 5.805020 1.362271 2.151164 8.116108 8.384990 0.000000 3.952541 5.612122 5.398261 4.548491 5.479763 5.552882 6.297442 5.900641 7.214994 5.595432 4.949762 4.987082 8.121091 4.761740 3.269264 2.589683 3.555513 1.505631 6.865865 5.198767 3.901647 5.163549 7.221272 0.000000 4.441823 5.747994 5.449296 5.668298 6.254717 6.582826 7.336449 6.470091 7.655901 6.258783 5.291000 5.984467 8.456547 5.185986 3.424228 3.032085 3.931908 2.548802 7.834271 6.291801 3.779502 5.008951 8.209193 1.333116 0.000000 2.536612 4.650821 3.077732 3.837231 2.092192 2.436433 3.863263 1.087806 2.132531 3.422704 2.098429 2.630132 2.614592 4.100392 3.933804 4.725376 4.793657 5.189469 2.358193 3.413891 5.659515 5.549566 3.315121 6.258441 6.904918 0.000000 4.482630 4.122014 3.923185 4.796459 2.605282 4.218864 6.049413 2.133124 1.092894 3.012416 3.470915 3.788308 2.157278 4.005207 5.819098 6.849505 5.223374 7.078907 3.984515 5.517068 5.970600 5.379736 5.232562 7.827440 8.387049 2.557092 0.000000 3.996620 2.802028 2.692915 5.124117 2.901212 4.933504 6.795166 2.162979 1.091887 2.859766 2.734476 4.241812 2.164863 3.168246 5.059729 6.330781 4.344203 6.654447 5.066121 6.085428 4.726111 3.921199 6.244638 7.159630 7.469132 3.031370 1.761121 0.000000 4.393024 3.224883 4.846116 2.371576 2.082105 3.855641 6.039021 3.418986 3.954076 1.087168 4.115037 2.482444 5.467155 2.132882 5.477927 6.021537 2.954629 5.412434 4.671378 4.919199 4.199638 4.272865 5.904438 5.728608 6.528990 4.162083 3.766511 3.882386 0.000000 4.388492 2.491206 4.052368 3.705161 2.094867 4.398746 6.590396 2.750493 2.622025 1.088316 3.599668 3.245162 4.137256 2.117490 5.546665 6.467063 3.437623 6.241899 4.860493 5.633811 4.294947 3.831766 6.185511 6.607347 7.180453 3.674287 2.436454 2.329592 1.756167 0.000000 4.524386 5.678416 3.907340 6.127539 4.053378 4.698627 5.754994 2.796678 2.175763 4.987804 3.620738 4.921137 1.094157 5.653805 5.680608 6.730087 6.599246 7.444467 4.064829 5.657080 7.168345 6.639444 4.830365 8.433351 8.875076 2.436821 2.498540 3.076287 5.847459 4.709663 0.000000 5.345744 5.228932 4.008348 6.925102 4.652705 5.966177 7.337242 3.480936 2.166995 5.105133 4.146383 5.815798 1.092789 5.604325 6.387321 7.654752 6.699100 8.314486 5.526997 7.048557 7.028047 6.195973 6.464841 9.066882 9.351053 3.647782 2.499149 2.487794 6.043878 4.527018 1.769307 0.000000 4.007555 4.818248 2.636578 6.381882 4.248219 5.331457 6.503406 2.805265 2.183071 4.908281 2.890619 5.269868 1.092222 5.101289 4.859196 6.161279 5.925306 7.012356 5.111655 6.186095 6.167241 5.528527 5.885149 7.793108 7.987269 2.904361 3.076073 2.540103 5.935813 4.676340 1.769881 1.766583 0.000000 2.074863 4.048549 2.655274 4.817973 4.363800 5.041182 6.053587 4.052413 5.114072 4.643921 2.633511 4.536566 5.703529 3.715691 1.090154 2.186263 3.070123 2.792712 6.018942 5.120247 3.024105 3.659520 6.545872 2.977378 2.862184 4.500554 5.998340 4.988650 5.323918 5.372300 6.160728 6.597334 5.150330 0.000000 2.076488 5.226838 2.714399 5.565148 4.840998 5.017938 5.533466 4.092763 5.131643 5.544828 2.686428 4.986236 5.272044 4.956897 1.091436 2.172250 4.623276 3.508489 5.695528 4.942281 4.692420 5.060213 5.963572 4.205399 4.155896 4.161738 6.087299 5.269408 6.324151 6.162277 5.523280 6.227668 4.556201 1.778490 0.000000 3.329532 6.513715 4.817170 5.654768 5.907207 5.511606 5.582050 5.686993 7.007033 6.549540 4.479554 5.526716 7.409346 5.896547 2.124578 1.094285 5.080632 2.172513 6.491004 4.919365 5.275068 6.157757 6.502950 2.790871 2.842479 5.695857 7.811920 7.168370 7.017274 7.427366 7.549552 8.424795 6.838498 2.578945 2.422252 0.000000 2.556878 6.419943 4.549009 4.664908 4.910699 4.011331 3.846398 4.700336 6.130379 5.870132 3.843298 4.357243 6.512199 5.616993 2.128766 1.094199 5.099008 2.156661 4.883126 3.298535 5.690469 6.437390 4.773227 3.491367 4.077976 4.454583 6.809665 6.532734 6.303795 6.736954 6.447319 7.588597 6.109987 3.060740 2.509124 1.754688 0.000000 3.436157 3.276572 4.330966 2.900296 3.466400 4.544809 6.198268 4.274557 5.328393 3.028691 3.803744 3.372523 6.580705 2.174025 3.692813 3.958645 1.077522 3.084408 5.813990 4.912986 2.256134 3.281548 6.661300 2.832710 3.508015 4.981119 5.740663 5.107702 3.085275 4.013270 7.048465 7.375408 6.536764 3.208210 4.728639 4.706433 4.667396 0.000000 3.854293 6.710367 5.899088 4.180486 5.408731 4.569123 4.662274 5.814519 7.309452 6.006712 5.127942 4.527742 8.083613 5.653719 3.474912 2.154921 4.770577 1.097352 5.799253 3.762142 5.508108 6.609341 5.812509 2.116094 3.208194 5.808738 7.821967 7.566332 6.075249 7.053069 8.117709 9.129996 7.840685 3.839914 4.307217 2.585607 2.375973 3.930533 0.000000 2.636739 5.089727 4.602819 2.731088 3.764831 3.444635 4.331417 4.304442 5.760514 4.272294 3.745329 3.021685 6.701774 3.964785 2.745415 2.162090 3.229532 1.096042 4.775766 3.144640 4.193319 5.173594 5.168968 2.120880 3.266529 4.489405 6.234465 5.958009 4.391629 5.319888 6.840404 7.703518 6.565462 2.976221 3.782096 3.070106 2.556651 2.449425 1.737725 0.000000 4.434983 6.234223 5.338096 3.925408 2.955939 2.166266 3.322224 2.994379 3.589767 4.258350 4.295433 2.882455 4.095272 5.441527 5.845538 6.228182 6.199081 6.363435 1.076689 3.246741 7.343407 7.316769 2.234828 7.552048 8.465960 2.300775 3.233801 4.580847 4.523377 4.432674 3.508752 4.858198 4.769987 6.471258 6.201419 7.267227 5.738958 6.157247 6.688577 5.498333 0.000000 3.414420 6.546784 5.604626 2.767644 3.929153 2.145909 2.137024 4.436612 5.929291 4.993071 4.473471 2.743139 6.682768 5.351322 4.050919 3.351685 5.100392 2.947802 3.248247 1.077333 6.258925 6.997388 3.204379 4.317222 5.477271 4.091857 6.168674 6.512039 5.003780 5.920310 6.443791 7.727899 6.746217 4.748614 4.781802 4.291628 2.840327 4.412171 2.757629 2.363454 4.225708 0.000000 4.587436 3.279367 4.416343 5.562864 5.402169 6.835157 8.367393 5.641805 6.317383 4.748940 4.634604 5.754283 7.312944 3.289815 4.167901 4.831551 2.255069 4.477593 7.969810 7.181676 1.078842 2.179909 8.800898 3.599895 3.172874 6.495009 7.000248 5.724432 5.151148 5.365846 8.047757 7.945640 6.959184 3.131238 4.865562 5.104572 5.834927 2.738503 5.473281 4.437261 8.221713 6.682366 0.000000 5.183382 2.081892 3.812317 6.489786 5.367450 7.404139 9.214092 5.238823 5.213147 4.500910 4.487169 6.291251 6.060603 3.206944 5.203244 6.411037 3.306270 6.451164 8.200458 8.145229 2.244048 1.077777 9.244719 6.012429 5.675733 6.255824 5.897875 4.283784 5.212296 4.543313 7.030685 6.359348 5.750909 4.305433 5.571646 6.826801 7.225317 4.336162 7.532440 6.163021 8.113755 7.988723 2.747933 0.000000 5.458245 8.454069 6.859562 5.447247 5.188234 3.244819 2.160874 5.021851 5.873287 6.631028 5.808586 4.622961 5.921543 7.576545 6.534369 6.449385 8.000593 6.788748 2.193768 3.175125 9.114526 9.320179 1.078313 8.231491 9.190265 4.015200 5.779762 6.906607 6.851621 7.012601 5.063762 6.769818 6.292120 7.452250 6.702858 7.318193 5.576022 7.725002 6.752630 6.208471 2.747962 4.192022 9.808572 10.139104 0.000000 4.661501 5.833176 6.112210 4.415082 5.691382 5.790270 6.640930 6.355038 7.651879 5.646024 5.592404 5.100418 8.698561 4.873940 4.209634 3.543938 3.630327 2.189743 7.161840 5.474079 4.116739 5.437161 7.572310 1.089195 2.082277 6.760798 8.149689 7.571280 5.578317 6.686125 9.015035 9.618800 8.477065 3.879209 5.205263 3.830123 4.331698 2.736332 2.514083 2.455421 7.827328 4.542842 3.830129 6.336950 8.612239 0.000000 5.388518 6.072430 6.184774 6.337343 6.983153 7.481709 8.334815 7.279659 8.382766 6.790131 6.121784 6.762106 9.246970 5.606706 4.414669 4.116765 4.283855 3.521827 8.764427 7.245836 3.918446 5.177804 9.199411 2.106937 1.085213 7.804361 9.093573 8.088535 6.992957 7.680980 9.738146 10.088057 8.785204 3.712259 5.117811 3.883853 5.160290 3.912304 4.096500 4.142030 9.355271 6.406966 3.093284 5.756944 10.199982 2.404699 0.000000 4.234041 5.864467 5.058959 6.148465 6.419590 6.737455 7.373698 6.383681 7.520661 6.547085 5.048726 6.262579 8.144092 5.462365 2.971841 2.748151 4.340005 2.854089 7.884633 6.437486 4.031292 5.086285 8.202795 2.126282 1.085156 6.764652 8.351434 7.347629 6.972921 7.401384 8.563050 9.035616 7.555739 2.443969 3.465859 2.304802 3.801585 4.101994 3.567373 3.660114 8.508681 5.715844 3.451817 5.635395 9.127094 3.071812 1.844182 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2771465 0.2242284 0.1656011 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= 1.13D-06 NBF= 1182 NBsUse= 1181 1.00D-06 EigRej= 8.72D-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 -1165.29229407367 -1165.36461013956 -0.072316065899 -1165.36464006266 -0.000029923098 -1165.36492226226 -0.000282199594 -1165.36496083208 -0.000038569823 -1165.36496606475 -0.000005232670 -1165.36496637757 -0.000000312823 -1165.36496641301 -0.000000035436 -1165.36496641449 -0.000000001479 -1165.36496641457 -0.000000000079 -1165.36496641479 -0.000000000228 -1165.36496641484 -0.000000000046 -1165.36496641 12 1.160086182265e+03 -7.563417938412e+03 2.814564925554e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3771291568 LenY= 3769516012 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. PT62915.500S Sun Jan 16 07:45:19 2022 GINC-BELVIS27 PAULAPLA 16-Jan-2022 0 Single Point pefurazoate CONF73 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1165.3649664 RMSD=1.504e-09 Dipole=-1.0138906,0.5258678,0.8055927 Quadrupole=-12.6227366,18.9656252,-6.3428886,-2.4889788,6.572264,5.4673872 PG=C01 [X(C18H23N3O4)] 0 0.527378385 -0.7085578799 0.8718496592 0 -3.4144376257 0.0915074701 0.0985753148 0 -1.221459657 -0.4433526933 2.2651400578 0 0.5329720832 0.9214723975 -2.3544904544 0 -0.3874887406 1.6407929786 -0.3815587079 0 1.9625923696 1.6049196555 -0.7117941073 0 4.127116557 1.2389376694 -0.3774974151 0 -0.2831582115 1.4958810176 1.0925817312 0 -1.2516303286 2.4005619945 1.8557016079 0 -1.744290773 1.5222808239 -0.9698099115 0 -0.4124016802 0.0098092478 1.4807599939 0 0.6490604217 1.3478767705 -1.2120589062 0 -0.8320446868 2.5795085704 3.3168831237 0 -2.3625894367 0.1766263259 -0.7898950071 0 0.5478855748 -2.1518400448 1.1029841129 0 1.6567044997 -2.7219858482 0.2381147738 0 -2.0796427237 -1.0614233298 -1.2786290855 0 1.3851890375 -2.6448444137 -1.2681374167 0 2.4331059254 2.6821350672 0.033303896 0 3.0334130218 0.7733796445 -0.9313540294 0 -2.9953373053 -1.9728223326 -0.6578191152 0 -3.7803221539 -1.2278341779 0.1634158371 0 3.7603525549 2.438645092 0.2201479631 0 0.3566180777 -3.5926977475 -1.8253998155 0 -0.2919817106 -4.5620502844 -1.1797437047 0 0.7292601128 1.7677842407 1.3830982728 0 -1.2609381887 3.3731391396 1.3572788005 0 -2.2643345904 1.9958699623 1.8021085405 0 -1.6586374576 1.7659888892 -2.0258418805 0 -2.380000554 2.2751676847 -0.5077858899 0 0.1600465664 3.0359683944 3.3845483174 0 -1.5394210824 3.2303083604 3.8367533292 0 -0.8029321268 1.6245974926 3.8462665791 0 -0.4356784594 -2.5462092073 0.8470346324 0 0.7372213082 -2.3199015299 2.1646522933 0 1.8199188363 -3.7595317377 0.5452282809 0 2.579107607 -2.1795389849 0.4665780891 0 -1.2965477049 -1.2976232662 -1.9800744314 0 2.3248745091 -2.8158248844 -1.8084497217 0 1.0901049395 -1.6238380485 -1.5360530778 0 1.7982437955 3.5040851351 0.3172181732 0 2.933682281 -0.1458470413 -1.4842752706 0 -3.0505780769 -3.0404191403 -0.8030283009 0 -4.6012822684 -1.4581342624 0.8226498215 0 4.4767686836 3.0566367045 0.7374417431 0 0.1403994811 -3.444301977 -2.8825536788 0 -1.0121509134 -5.1891690667 -1.6952692543 0 -0.1405972082 -4.7689270198 -0.1253013615