Gaussian 16 GINC-ESTREMERA PAULAPLA Optimization pefurazoate CONF812 gas EM64L-G16RevC.01 22-Jan-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 48 48 92 92 688 (5D, 7F) 6-311+G(d,p) 138 138 C1[X(C18H23N3O4)] C1[X(C18H23N3O4)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 322.2102999999998 0 1 AuxInfo=1/0/N:25,13,24,9,18,16,21,17,23,19,15,22,10,20,14,8,11,12,7,6,5,3,4,2,1/CRV:1.3,3.3,7.3,8.3,9.3,10.3,12.3,14.3,15.3,17.3,18.3,19.2,22.1,23.1/rA:48OOO1O1NNN2CCCC3C3CC3CCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s8;s5;s1s3s8;s4s5s6;s9;s2s10;s1;s15;s14;s16;s6;s6s7;s17;s2s21;s7s19;s18;s24;s8;s9;s9;s10;s10;s13;s13;s13;s15;s15;s16;s16;s17;s18;s18;s19;s20;s21;s22;s23;s24;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-3045885/Gau-19074.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-3045885/" chk=/home/paulapla/almacen/ADAMA/censo_results/pefurazoate/gas/CONF812/opt-b3ly #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization pefurazoate CONF812 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 2 2 3 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 13 13 13 14 15 15 15 16 16 16 17 17 18 18 18 19 19 20 21 21 22 23 24 24 25 25 11 15 14 22 11 12 8 10 12 12 19 20 20 23 9 11 26 13 27 28 14 29 30 31 32 33 17 16 34 35 18 36 37 21 38 24 39 40 23 41 42 22 43 44 45 25 46 47 48 1.3302 1.4332 1.3535 1.3445 1.1986 1.2064 1.452 1.4631 1.3551 1.4184 1.3802 1.3662 1.2951 1.3674 1.5297 1.5282 1.0932 1.5207 1.0901 1.0903 1.4923 1.0912 1.0896 1.0893 1.092 1.0898 1.3562 1.5174 1.0893 1.0923 1.531 1.0913 1.0944 1.4253 1.0761 1.4962 1.0936 1.0937 1.3587 1.0756 1.0786 1.3522 1.0771 1.0773 1.0783 1.3262 1.0872 1.0814 1.0834 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 48 118.0785 107.796 118.4714 125.3548 115.6545 129.495 123.5747 106.413 105.6304 113.8951 111.8803 107.7486 111.6009 106.0516 105.0092 112.4388 110.9328 107.1776 110.6532 109.5699 105.7839 116.1755 107.9993 107.7976 108.8684 109.2003 106.3647 124.4327 111.9046 123.6257 123.8896 119.3289 116.7798 110.2841 111.44 112.5595 107.2902 107.1972 107.8306 116.9825 109.5564 133.4521 111.995 104.8591 110.2155 110.8857 110.6159 108.059 111.4692 109.94 109.6225 109.0056 109.5607 107.1412 106.372 125.9721 127.6546 113.0721 109.9015 108.08 110.1335 109.1628 106.2378 105.1607 122.5789 132.1774 111.9551 121.7509 126.2869 105.9809 127.455 126.5635 110.2913 116.6433 133.0632 110.8095 121.6081 127.5801 125.2678 115.824 118.9076 121.6721 121.7551 116.5717 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 -1.7053 176.1481 -81.2926 158.3787 42.3084 -179.6277 -0.5685 0.3323 179.8731 -62.1216 65.6002 -179.4663 109.2302 -123.048 -8.1145 92.5369 -30.0511 -144.5982 -79.6438 157.7681 43.2211 -161.5963 18.882 9.9717 -169.55 -130.4951 49.0495 40.0957 -140.3597 172.9198 -4.1388 1.0831 -175.9755 -174.2643 6.6479 -1.8215 179.0906 1.737 -179.2253 -1.0063 178.4804 -57.8638 66.6451 -178.3261 174.2707 -61.2205 53.8084 60.4575 -175.0336 -60.0048 30.6217 -151.5046 159.5604 -22.5659 -85.98 91.8938 -176.2158 -57.1667 64.1231 59.1214 178.1705 -60.5397 -57.1429 61.9062 -176.804 -104.1885 77.0329 17.9424 -160.8363 133.6834 -45.0953 0.5708 -179.8219 179.4158 -0.9769 -176.9815 62.0252 -55.5038 -60.228 178.7787 61.2497 59.6427 -61.3506 -178.8795 64.805 -58.7066 -174.2387 -173.6576 62.8309 -52.7013 -56.7087 179.7798 64.2476 -0.3583 179.9133 -179.9569 0.3147 -120.0613 59.6471 3.3223 -176.9694 119.5982 -60.6934 -0.0803 -179.5287 176.5747 -2.8737 0.0181 -179.4201 179.7497 0.3115 -179.8949 -0.2905 0.405 -179.9906 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2278.6217965673 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= 1.24D-06 NBF= 688 NBsUse= 688 1.00D-06 EigRej= -1.00D+00 NBFU= 688 Berny optimization. local minimum Step number 17 out of a maximum of 258 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00038 0.00343 0.00365 0.00493 0.00540 0.00637 0.00783 0.01024 0.01142 0.01342 0.01637 0.01745 0.01753 0.01865 0.01890 0.02068 0.02277 0.02297 0.02366 0.02413 0.02469 0.02583 0.02619 0.02650 0.02866 0.03061 0.03077 0.03659 0.03697 0.03845 0.04086 0.04096 0.04448 0.04814 0.04918 0.04968 0.05127 0.05282 0.05496 0.05531 0.05661 0.05785 0.06198 0.06507 0.06745 0.07084 0.08244 0.08337 0.09507 0.10334 0.11590 0.12100 0.12269 0.12928 0.13530 0.13852 0.15074 0.15597 0.15979 0.15990 0.16000 0.16000 0.16001 0.16002 0.16004 0.16021 0.16056 0.16172 0.18857 0.20538 0.20959 0.21914 0.21984 0.22039 0.22236 0.22273 0.23047 0.23415 0.23874 0.24180 0.24581 0.24748 0.25029 0.25045 0.25701 0.26942 0.28125 0.29381 0.29961 0.30239 0.30665 0.31212 0.32622 0.33157 0.34200 0.34272 0.34346 0.34392 0.34419 0.34588 0.34633 0.34665 0.34728 0.34785 0.34799 0.34877 0.34919 0.35127 0.35205 0.35409 0.35618 0.35840 0.36129 0.36260 0.36298 0.36360 0.36452 0.36602 0.37379 0.38465 0.39589 0.41783 0.44563 0.45676 0.47154 0.47612 0.49019 0.50889 0.51762 0.53060 0.54979 0.55186 0.58676 0.60797 0.64527 0.67608 1.01798 1.06156 -3.22236844e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 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 2.54222 2.74932 2.59361 2.57719 2.27847 2.29795 2.77045 2.79418 2.57444 2.70739 2.63273 2.60442 2.46935 2.61230 2.90784 2.90203 2.06253 2.88955 2.06287 2.06296 2.82310 2.06067 2.05915 2.06380 2.06877 2.06402 2.57182 2.87761 2.05777 2.06316 2.91200 2.06513 2.07080 2.70912 2.03566 2.84244 2.07028 2.07152 2.58093 2.03288 2.03798 2.56803 2.03793 2.03511 2.03882 2.51524 2.05938 2.04885 2.05280 2.04307 1.87114 2.07095 2.19093 2.01539 2.25474 2.16210 1.85740 1.84313 1.98181 1.96230 1.87353 1.94327 1.86641 1.82540 1.95999 1.91936 1.86297 1.92774 1.93183 1.85822 2.01336 1.87947 1.86653 1.90611 1.91054 1.88358 2.17055 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0.00005 0.00005 0.00004 0.00015 0.00014 0.00014 0.00002 0.00003 0.00004 -0.00006 -0.00005 -0.00004 -0.00010 -0.00008 -0.00000 0.00001 0.00012 0.00011 0.00009 0.00007 -0.00007 -0.00006 -0.00004 -0.00003 0.00007 0.00005 0.00004 0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00011 -0.00008 -0.00008 -0.00012 -0.00009 -0.00009 -0.00008 -0.00005 -0.00005 -0.00027 -0.00025 -0.00027 -0.00024 -0.00030 -0.00027 0.00002 0.00001 0.00001 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00007 -0.00004 -0.00008 -0.00004 -0.00010 -0.00006 0.00002 0.00004 -0.00002 -0.00000 -0.00002 -0.00002 -0.00001 -0.00003 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 -0.00004 -0.00004 -0.00004 -0.00005 -0.00004 -0.00005 -0.00006 -0.00005 -0.00006 0.00004 0.00001 0.00002 -0.00001 -0.00008 -0.00007 -0.00008 -0.00008 -0.00007 -0.00007 0.00003 0.00003 0.00002 0.00001 -0.00008 -0.00002 -0.00005 0.00001 0.00001 0.00001 0.00001 0.00001 2.54221 2.74934 2.59358 2.57719 2.27848 2.29796 2.77044 2.79418 2.57444 2.70739 2.63274 2.60442 2.46936 2.61231 2.90784 2.90204 2.06254 2.88955 2.06288 2.06296 2.82311 2.06067 2.05915 2.06380 2.06877 2.06401 2.57183 2.87760 2.05777 2.06316 2.91199 2.06514 2.07081 2.70912 2.03566 2.84243 2.07028 2.07152 2.58093 2.03288 2.03798 2.56804 2.03793 2.03511 2.03882 2.51524 2.05939 2.04885 2.05280 2.04307 1.87115 2.07094 2.19095 2.01539 2.25472 2.16211 1.85741 1.84313 1.98181 1.96231 1.87355 1.94326 1.86640 1.82537 1.96000 1.91936 1.86296 1.92776 1.93181 1.85823 2.01338 1.87947 1.86654 1.90610 1.91054 1.88357 2.17056 1.95593 2.15586 2.16238 2.08825 2.03251 1.92696 1.94020 1.94847 1.88148 1.87903 1.88515 2.03697 1.91486 2.33117 1.93445 1.82334 1.90212 1.95078 1.93920 1.91009 1.95387 1.89935 1.90260 1.91130 1.91668 1.87843 1.85946 2.18214 2.24138 1.97486 1.91491 1.88451 1.92066 1.90419 1.86085 1.83718 2.12195 2.32283 1.95239 2.11529 2.21549 1.85535 2.22346 2.20436 1.92395 2.02461 2.33457 1.93418 2.11879 2.23015 2.18781 2.01719 2.07816 2.12401 2.12050 2.03865 -0.02615 3.07287 -1.44624 2.73320 0.69310 3.11937 -0.00401 0.00209 3.13378 -1.03177 1.19432 -3.09080 1.98762 -2.06948 -0.07141 1.61575 -0.51756 -2.53814 -1.41573 2.73413 0.71356 -2.82476 0.32654 0.19806 -2.93382 -2.29064 0.84168 0.68752 -2.46335 3.01898 -0.07590 0.01869 -3.07620 -3.04002 0.10767 -0.03029 3.11740 0.02823 -3.11989 -0.01568 3.11456 -1.04869 1.10552 3.11448 2.99854 -1.13043 0.87853 1.01447 -3.11450 -1.10554 0.41647 -2.76727 2.66286 -0.52089 -1.61074 1.48870 -3.10187 -1.01460 1.09174 1.03180 3.11907 -1.05777 -1.02174 1.06553 -3.11132 -1.81416 1.30377 0.30484 -2.86041 2.36352 -0.80173 0.00428 3.12538 -3.11487 0.00624 -3.10882 1.05931 -0.98478 -1.08255 3.08558 1.04148 1.05671 -1.05834 -3.10243 1.13569 -1.01657 -3.03815 -3.03936 1.09157 -0.93001 -0.98024 -3.13249 1.12911 -0.00291 3.14158 -3.12309 0.02140 -2.09020 1.04288 0.05888 -3.09123 2.09482 -1.05528 -0.00240 -3.13173 3.08469 -0.04463 0.00050 -3.12876 3.13923 0.00998 -3.14083 -0.00728 0.00954 -3.14009 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000002 0.001314 0.000296 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.143701e-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 1.3453 1.4549 1.3725 1.3638 1.2057 1.216 1.4661 1.4786 1.3623 1.4327 1.3932 1.3782 1.3067 1.3824 1.5388 1.5357 1.0914 1.5291 1.0916 1.0917 1.4939 1.0905 1.0897 1.0921 1.0947 1.0922 1.3609 1.5228 1.0889 1.0918 1.541 1.0928 1.0958 1.4336 1.0772 1.5042 1.0955 1.0962 1.3658 1.0758 1.0785 1.3589 1.0784 1.0769 1.0789 1.331 1.0898 1.0842 1.0863 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 11 14 8 8 10 12 12 19 20 5 5 5 9 9 11 8 8 8 13 13 27 5 5 5 14 14 29 1 1 3 4 4 5 9 9 9 31 31 32 2 2 10 1 1 1 16 16 34 15 15 15 18 18 36 14 14 21 16 16 16 24 24 39 6 6 23 6 6 7 17 17 22 2 2 21 7 7 19 18 18 25 24 24 47 1 2 5 5 5 6 6 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 15 22 10 12 12 19 20 20 23 9 11 26 11 26 26 13 27 28 27 28 28 14 29 30 29 30 30 3 8 8 5 6 6 31 32 33 32 33 33 10 17 17 16 34 35 34 35 35 18 36 37 36 37 37 21 38 38 24 39 40 39 40 40 23 41 41 7 42 42 22 43 43 21 44 44 19 45 45 25 46 46 47 48 48 117.0593 107.2087 118.6566 125.531 115.4733 129.187 123.8789 106.4214 105.6035 113.5491 112.4315 107.3452 111.3414 106.9374 104.5875 112.299 109.9713 106.7403 110.4515 110.6856 106.4684 115.3573 107.6858 106.9441 109.212 109.4656 107.9212 124.3635 112.0656 123.5232 123.8957 119.6481 116.454 110.4072 111.1654 111.6384 107.8008 107.6602 108.0114 116.7096 109.7129 133.5664 110.8375 104.4695 108.9829 111.7706 111.1077 109.4404 111.9478 108.825 109.0102 109.5096 109.8178 107.6264 106.5393 125.0262 128.4225 113.1514 109.7163 107.9745 110.0458 109.1017 106.6188 105.2629 121.5781 133.0886 111.8639 121.1967 126.9383 106.3039 127.3954 126.3004 110.2346 116.0007 133.7614 110.8203 121.3977 127.7783 125.3523 115.5761 119.0699 121.697 121.4952 116.8063 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -1.4996 176.06 -82.8541 156.6108 39.7217 178.7286 -0.2263 0.1149 179.55 -59.1192 68.4268 -177.0923 113.8735 -118.5805 -4.0996 92.5745 -29.6562 -145.4273 -81.1118 156.6574 40.8863 -161.8415 18.714 11.3484 -168.0962 -131.251 48.2185 39.3869 -141.1436 172.9792 -4.3454 1.0731 -176.2514 -174.1844 6.1664 -1.7376 178.6132 1.6185 -178.7569 -0.8975 178.4514 -60.0795 63.3463 178.4513 171.8105 -64.7637 50.3413 58.1293 -178.445 -63.34 23.8775 -158.5389 152.5857 -29.8307 -92.2716 85.312 -177.7254 -58.1333 62.551 59.1181 178.7101 -60.6056 -58.5413 61.0508 -178.2649 -103.9394 74.7028 17.4708 -163.887 135.4256 -45.9322 0.244 179.0692 -178.4676 0.3576 -178.1211 60.6951 -56.4233 -62.024 176.7922 59.6738 60.5462 -60.6376 -177.756 65.0726 -58.2428 -174.0707 -174.1399 62.5448 -53.2831 -56.1601 -179.4755 64.6966 -0.169 179.9987 -178.941 1.2267 -119.7555 59.7567 3.378 -177.1098 120.0285 -60.4593 -0.1398 -179.4366 176.7388 -2.5581 0.033 -179.2639 179.8677 0.5708 -179.9569 -0.4179 0.5465 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0560593956 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 5.067663 0.000000 2.238137 4.948274 0.000000 4.464110 4.435138 5.783569 0.000000 2.656843 3.395236 3.555957 2.261576 0.000000 3.812719 5.536619 4.952340 2.267949 2.362263 0.000000 5.619833 7.549979 6.562880 4.067543 4.524058 2.206124 0.000000 2.371016 3.812071 2.408446 3.589017 1.452011 2.863886 4.702390 0.000000 3.678562 3.292857 2.826280 4.429132 2.499578 3.972398 5.599954 1.529740 0.000000 3.155714 2.427236 4.019534 2.687534 1.463139 3.678635 5.868883 2.504933 3.097798 0.000000 1.330249 4.494587 1.198586 4.642051 2.469327 3.873767 5.642403 1.528192 2.529170 3.090543 0.000000 3.519459 4.303437 4.717598 1.206379 1.355103 1.418422 3.550612 2.494338 3.514435 2.386185 3.579595 0.000000 4.891654 3.528935 4.308109 4.246764 3.005622 3.928567 5.261211 2.535408 1.520652 3.668826 3.887434 3.543543 0.000000 4.564913 1.353464 4.994595 3.133471 2.508764 4.505463 6.560020 3.389756 3.352245 1.492261 4.242032 3.167212 3.470112 0.000000 1.433171 6.142884 2.696898 5.768558 4.068187 5.101041 6.734803 3.717148 4.881312 4.357822 2.370279 4.891547 6.207381 5.761977 0.000000 2.446547 7.399084 3.227557 6.628695 4.999027 5.478264 6.690025 4.414594 5.583291 5.597888 3.124343 5.646444 6.857405 7.001392 1.517437 0.000000 5.731158 2.213579 6.270362 3.128536 3.397151 4.892587 6.748992 4.425459 4.326878 2.617206 5.463196 3.579385 3.994798 1.356181 6.973892 8.176757 0.000000 3.796460 8.603355 4.405610 8.006547 6.427867 6.951431 8.091253 5.884142 6.981160 6.866251 4.503629 7.088725 8.316938 8.272969 2.519362 1.531006 9.478938 0.000000 3.434767 6.419649 4.654536 3.468558 3.059138 1.380171 2.244127 3.122958 4.424203 4.414273 3.665931 2.531202 4.700836 5.489446 4.494664 4.531995 6.076492 5.964795 0.000000 5.156073 6.407692 6.138104 2.866143 3.554377 1.366206 1.295132 3.994873 4.834437 4.804269 5.130434 2.453936 4.399400 5.368412 6.419436 6.664884 5.474612 8.126714 2.199313 0.000000 6.769856 2.212934 6.937883 4.500804 4.528247 6.107487 7.874269 5.295102 4.804002 3.709191 6.315109 4.862448 4.338720 2.227173 7.971724 9.197765 1.425271 10.477643 7.288208 6.610787 0.000000 6.379238 1.344464 6.200633 5.081510 4.472670 6.384319 8.261288 4.943367 4.233982 3.573849 5.775104 5.157526 4.057125 2.179850 7.483262 8.726861 2.218371 9.946051 7.411454 7.060759 1.352233 0.000000 4.721534 7.559067 5.752251 4.334435 4.283794 2.175280 1.367435 4.265352 5.384219 5.671050 4.875320 3.567084 5.419849 6.621271 5.674151 5.456765 7.060894 6.810863 1.358716 2.121692 8.239815 8.454217 0.000000 4.351030 9.107746 5.481155 8.174778 6.895393 7.355523 8.523817 6.646411 7.878556 7.193228 5.350829 7.418585 9.164725 8.646735 3.062268 2.525469 9.780420 1.496202 6.409020 8.531547 10.866329 10.442050 7.264074 0.000000 5.057862 9.410804 6.159151 8.806614 7.554244 8.270774 9.603919 7.411199 8.579890 7.611618 6.073612 8.150874 9.914457 9.015152 3.711599 3.588226 10.155870 2.507798 7.450868 9.500484 11.192730 10.727909 8.395086 1.326246 0.000000 2.789357 4.776241 2.882121 3.762931 2.066722 2.362181 3.842307 1.093248 2.111903 3.403067 2.096639 2.574668 2.728191 4.261535 4.071778 4.420691 5.127269 5.942549 2.396959 3.345142 6.038780 5.810235 3.359865 6.758385 7.676985 0.000000 3.890076 2.508234 2.946497 4.771947 2.830960 4.744498 6.545010 2.172580 1.090139 2.884023 2.796768 4.014419 2.161059 2.927074 4.977434 5.890041 4.027002 7.182286 5.253028 5.685155 4.322699 3.515268 6.318404 8.028071 8.577297 3.034311 0.000000 3.976318 4.204508 2.561480 5.391286 3.400764 4.589291 5.966475 2.124629 1.090308 4.079954 2.680488 4.382900 2.147524 4.408820 4.995838 5.472134 5.400925 6.812788 4.786594 5.398087 5.789284 5.111091 5.632783 7.876474 8.634310 2.394683 1.738905 0.000000 2.765054 2.489802 3.375575 3.723051 2.078016 4.391633 6.573883 2.574048 3.083050 1.091185 2.644776 3.257875 4.029551 2.114408 3.763041 5.109609 3.416487 6.270376 4.877739 5.615842 4.266299 3.799094 6.194716 6.658213 6.987267 3.609948 2.639251 3.900830 0.000000 3.406193 3.209749 4.743363 2.492821 2.074240 3.845475 6.015671 3.325073 4.138368 1.089566 3.733284 2.529711 4.646423 2.117411 4.469355 5.750501 2.888689 6.929218 4.555324 4.958088 4.133336 4.221031 5.807884 7.027890 7.365451 4.092115 3.965960 5.098173 1.745793 0.000000 5.784602 3.778333 4.882634 5.224484 4.022305 4.996527 6.188202 3.476668 2.155774 4.490788 4.675572 4.604402 1.089271 4.043923 7.031058 7.675517 4.473969 9.091998 5.748057 5.367418 4.476246 4.052956 6.399256 10.014205 10.733612 3.698252 2.495147 2.466517 4.747171 5.508274 0.000000 5.114249 4.546329 4.642148 4.326136 3.321139 3.534190 4.468780 2.782522 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6.257357 4.734023 1.075756 3.241879 7.467660 7.454125 2.242750 5.305357 6.386916 2.429957 5.053646 4.683132 4.442075 4.318643 6.095127 4.793373 5.169527 3.794307 4.283940 3.303046 2.662205 6.162740 5.437651 5.058080 0.000000 5.885334 6.389363 6.779183 2.796916 3.927067 2.145288 2.136439 4.541332 5.244110 5.016257 5.787269 2.750755 4.600345 5.312035 7.207757 7.450720 5.133653 8.939927 3.245568 1.078455 6.198776 6.839250 3.197477 9.409199 10.391843 4.005841 5.990384 5.930851 5.934758 5.122884 5.511496 4.059380 4.156173 7.478009 7.950033 7.353681 6.865092 4.577077 9.581968 9.260839 4.218126 0.000000 7.815879 3.273147 8.115186 5.192532 5.475965 6.870567 8.518087 6.257989 5.691686 4.749427 7.409690 5.670643 4.992998 3.286660 9.091945 10.259372 2.257452 11.607895 8.119083 7.237769 1.078428 2.178294 8.999567 11.985045 12.370842 6.884618 5.265919 6.648824 5.358804 5.105805 4.975565 5.761694 4.064933 9.205422 9.188484 10.256524 10.293013 2.758084 11.724894 12.402813 8.371260 6.652537 0.000000 7.080431 2.075435 6.781117 6.164300 5.355452 7.343012 9.220597 5.622832 4.657278 4.492430 6.428189 6.154887 4.460886 3.196871 8.159879 9.404346 3.304519 10.617176 8.303364 8.050712 2.242986 1.076935 9.362264 11.155872 11.422852 6.466915 3.850850 5.370417 4.541658 5.207443 4.153405 5.506440 4.014873 8.426551 7.940331 9.290148 9.725095 4.339283 10.489470 11.449226 8.280621 7.777671 2.743795 0.000000 5.198110 8.557176 6.009345 5.422111 5.235982 3.248761 2.151506 5.055261 6.245829 6.626710 5.345817 4.625741 6.438562 7.656537 5.885415 5.237201 8.142155 6.437900 2.198803 3.165535 9.315886 9.493546 1.078899 7.055122 8.313113 4.131222 7.162898 6.368786 7.037459 6.727838 7.412322 5.737842 6.626304 6.322024 6.772033 5.026837 4.417983 7.849482 7.274674 6.312105 2.762648 4.183880 10.061395 10.330454 0.000000 4.622484 9.485759 6.003981 7.940342 6.973130 7.048778 7.998102 6.880433 8.224306 7.367613 5.719960 7.255989 9.423001 8.856460 3.528462 2.868730 9.892977 2.205766 6.025812 8.117186 11.088189 10.814440 6.732187 1.089779 2.090150 6.927831 8.427648 8.286350 6.996135 7.088964 10.340221 9.454535 9.588061 3.131883 4.176118 3.837216 2.655475 9.901181 3.093449 2.545525 5.063742 9.057430 12.099565 11.510060 6.575861 0.000000 5.818089 10.059667 7.086003 9.242236 8.206345 8.812100 10.087420 8.208807 9.393149 8.187712 6.922494 8.688961 10.717362 9.590864 4.536149 4.491144 10.684231 3.506818 7.996915 10.004948 11.772215 11.379530 8.890534 2.112712 1.084205 8.528190 9.326760 9.492125 7.618994 7.828812 11.548606 10.961146 10.823814 3.851116 4.755325 5.467592 4.694367 10.796980 3.732293 4.118247 6.986502 10.850877 12.792656 11.976530 8.868407 2.430376 0.000000 5.319449 9.442348 6.041890 9.320963 7.880108 8.775194 10.166610 7.608864 8.592004 7.855325 6.164497 8.610142 10.028061 9.200382 3.891536 3.913771 10.422983 2.785095 7.961874 10.043765 11.369642 10.785209 8.936771 2.112423 1.086294 7.995420 8.465286 8.533916 7.107742 7.729698 10.746337 10.328703 10.277513 3.543937 3.715094 4.678397 4.530623 10.707711 2.461818 3.525976 6.891667 10.901082 12.428635 11.254360 8.943909 3.070015 1.848735 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2807835 0.1384238 0.1105988 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= 697 697 697 697 697 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 2270.0150702556 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 -0.0565551052 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2256.6107102362 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 -0.0549534188 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2265.8340247127 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 -0.0560221667 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2267.6855183634 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 -0.0562252705 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2268.2389424564 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 -0.0562689657 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2267.7339082040 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 -0.0562466805 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2267.9857774289 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 -0.0562542735 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2268.2049737630 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 -0.0562795481 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2268.5178196032 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 -0.0563058922 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2268.6067396997 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 -0.0563245505 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2268.7429855384 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 -0.0563369450 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2268.9111221359 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 -0.0563561457 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2268.9572490437 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 -0.0563605934 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2268.9716112377 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 -0.0563620163 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2268.9384505859 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 -0.0563577882 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2268.9485714048 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 -0.0563593109 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= 1.39D-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= 697 697 697 697 697 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1164.53777290120 -1164.70547466006 -0.167701758856 -1165.11252723436 -0.407052574301 -1165.22596299549 -0.113435761130 -1165.25465630469 -0.028693309200 -1165.25564424318 -0.000987938491 -1165.25579952654 -0.000155283365 -1165.25581386535 -0.000014338807 -1165.25581504486 -0.000001179512 -1165.25581526146 -0.000000216596 -1165.25581527537 -0.000000013916 -1165.25581527719 -0.000000001819 -1165.25581527762 -0.000000000423 -1165.25581527745 0.000000000167 -1165.25581527752 -0.000000000071 -1165.25581527732 0.000000000204 -1165.25581528 16 1.161144326945e+03 -7.273793158253e+03 2.668827278859e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323590392 LenY= 11323081310 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 7.05981716e-01 -1.38410762e+00 1.94940600e-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 0.003266141 0.002901381 -0.011641968 0.002083902 -0.011518089 0.014399046 -0.002228399 -0.005321933 0.012810928 -0.007211515 0.003583054 -0.015372537 0.000625778 0.000165589 -0.000117616 -0.002635680 -0.002031717 0.000935574 0.010275133 0.011457355 0.000118267 0.003308448 0.002261332 0.005583481 -0.002826558 -0.000202222 0.003884437 -0.005210640 -0.007318208 -0.002728848 -0.002017701 0.007063549 -0.000295673 0.000900720 -0.002290933 0.004651565 -0.001430807 0.004018685 -0.000482878 0.010290108 -0.001911243 -0.006983722 0.001310769 -0.010567420 -0.000484979 0.002122333 0.003144034 0.002145493 0.002277708 0.004473401 -0.007029003 0.001216325 -0.001721715 0.002666012 0.003505429 -0.010831642 0.004069409 -0.010349845 0.010848840 -0.005856968 -0.003079429 0.005592369 -0.004627334 -0.014472092 0.004788209 0.004436594 0.011254304 -0.004247414 0.004992116 0.002095501 0.000471995 -0.000480524 -0.001440755 -0.003559257 -0.001894973 -0.000148629 -0.001468879 -0.000944064 -0.000786000 -0.001115061 -0.001760253 0.001029570 -0.001451362 0.000952500 -0.000280240 0.000671653 0.001347838 0.001085781 0.001537840 -0.000958238 -0.001555203 0.000685600 0.001406053 0.001983024 0.000745795 -0.000065922 -0.000259610 -0.000829111 -0.002034900 0.000012247 0.000713886 -0.000738366 -0.001250871 0.001893396 0.001118589 -0.001793568 0.001277462 0.000430633 -0.000040526 0.000900309 -0.001420638 0.001673261 -0.000221665 0.000067766 -0.001240903 -0.000786903 0.000522485 0.001691342 0.000188993 0.000814848 -0.001692077 -0.000477118 -0.000057917 -0.000943875 -0.000918655 -0.000340259 -0.000608374 0.000585985 -0.000253387 0.000408207 -0.000560713 0.000393685 0.000732013 -0.000164781 0.000132909 0.001202664 0.001101888 -0.000878697 0.000516653 -0.000905010 -0.001806135 -0.001364066 -0.000651550 0.001375571 0.015372537 0.004465216 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1165.25920668641 -1165.25920738226 -0.000000695852 -1165.25920738032 0.000000001941 -1165.25920739075 -0.000000010435 -1165.25920739147 -0.000000000717 -1165.25920739151 -0.000000000043 -1165.25920739162 -0.000000000110 -1165.25920739150 0.000000000128 -1165.25920739 8 1.160499681131e+03 -7.254041359839e+03 2.659390259222e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323590392 LenY= 11323081310 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT79019.800S Sat Jan 22 16:36:12 2022 5.76756733e-01 -1.45922234e+00 1.77957019e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1165.2592074 4.259E-9 3.414E-6 5.6496464,0.6172366,-6.2668831,-13.9352825,2.8537622,4.5464175 C01 [X(C18H23N3O4)] -0.6797092 -1.3171788 0.5446856 0.000002951 0.000003470 0.000000001 0.000005713 0.000000167 -0.000015228 -0.000003035 -0.000002332 0.000011223 0.000000240 -0.000000791 -0.000006536 -0.000000189 -0.000005389 0.000005400 0.000000708 0.000002508 -0.000002885 0.000008794 0.000003429 0.000000413 -0.000003954 0.000006812 -0.000003494 -0.000003954 0.000003109 0.000000682 0.000003684 0.000005069 0.000000327 0.000003464 0.000000282 -0.000013887 0.000002527 -0.000001784 0.000003214 -0.000000571 -0.000000703 -0.000002166 -0.000008633 -0.000005157 0.000011046 -0.000000188 -0.000002739 0.000000723 0.000000720 -0.000003302 -0.000002776 0.000002176 0.000003706 -0.000000013 -0.000000503 0.000000391 0.000000191 0.000002637 -0.000004898 0.000003468 -0.000010414 0.000004010 -0.000000107 -0.000001029 -0.000000600 -0.000005695 0.000000836 -0.000001703 0.000010589 -0.000000395 -0.000002628 -0.000001275 -0.000001341 0.000000439 -0.000000040 0.000001381 0.000001769 0.000001667 0.000000511 -0.000000985 0.000001775 -0.000000616 -0.000003277 -0.000000658 0.000001283 0.000001044 -0.000000100 -0.000000493 0.000000120 0.000001058 -0.000001544 -0.000000594 -0.000000327 0.000000126 -0.000000853 0.000002003 0.000001358 -0.000000337 -0.000000085 0.000001856 0.000000809 0.000002578 -0.000001803 -0.000000362 0.000000288 0.000000113 -0.000001504 0.000000365 -0.000000686 0.000000104 0.000001115 0.000000810 0.000000443 -0.000000258 -0.000001829 0.000000130 -0.000000342 -0.000001189 0.000000327 0.000000024 0.000000584 0.000000134 -0.000000130 0.000000955 0.000002055 0.000000264 0.000000374 -0.000000671 0.000000860 0.000000463 -0.000000316 -0.000000518 -0.000000077 0.000002165 -0.000000817 -0.000000347 -0.000001436 -0.000000512 -0.000000631 0.000000470 -0.000001013 0.000000094 -0.000000192 -0.000000330 -0.000000936 -0.000000410 -0.000000082 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-ESTREMERA PAULAPLA Optimization pefurazoate CONF812 gas EM64L-G16RevC.01 138 C1[X(C18H23N3O4)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 322.2102999999998 AuxInfo=1/0/N:25,13,24,9,18,16,21,17,23,19,15,22,10,20,14,8,11,12,7,6,5,3,4,2,1/CRV:1.3,3.3,7.3,8.3,9.3,10.3,12.3,14.3,15.3,17.3,18.3,19.2,22.1,23.1/rA:48OOO1O1NNN2CCCC3C3CC3CCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s8;s5;s1s3s8;s4s5s6;s9;s2s10;s1;s15;s14;s16;s6;s6s7;s17;s2s21;s7s19;s18;s24;s8;s9;s9;s10;s10;s13;s13;s13;s15;s15;s16;s16;s17;s18;s18;s19;s20;s21;s22;s23;s24;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization pefurazoate CONF812 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/paulapla/almacen/ADAMA/censo_results/pefurazoate/gas/CONF812/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 1.3453 1.4549 1.3725 1.3638 1.2057 1.216 1.4661 1.4786 1.3623 1.4327 1.3932 1.3782 1.3067 1.3824 1.5388 1.5357 1.0914 1.5291 1.0916 1.0917 1.4939 1.0905 1.0897 1.0921 1.0947 1.0922 1.3609 1.5228 1.0889 1.0918 1.541 1.0928 1.0958 1.4336 1.0772 1.5042 1.0955 1.0962 1.3658 1.0758 1.0785 1.3589 1.0784 1.0769 1.0789 1.331 1.0898 1.0842 1.0863 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 11 14 8 8 10 12 12 19 20 5 5 5 9 9 11 8 8 8 13 13 27 5 5 5 14 14 29 1 1 3 4 4 5 9 9 9 31 31 32 2 2 10 1 1 1 16 16 34 15 15 15 18 18 36 14 14 21 16 16 16 24 24 39 6 6 23 6 6 7 17 17 22 2 2 21 7 7 19 18 18 25 24 24 47 1 2 5 5 5 6 6 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 15 22 10 12 12 19 20 20 23 9 11 26 11 26 26 13 27 28 27 28 28 14 29 30 29 30 30 3 8 8 5 6 6 31 32 33 32 33 33 10 17 17 16 34 35 34 35 35 18 36 37 36 37 37 21 38 38 24 39 40 39 40 40 23 41 41 7 42 42 22 43 43 21 44 44 19 45 45 25 46 46 47 48 48 117.0593 107.2087 118.6566 125.531 115.4733 129.187 123.8789 106.4214 105.6035 113.5491 112.4315 107.3452 111.3414 106.9374 104.5875 112.299 109.9713 106.7403 110.4515 110.6856 106.4684 115.3573 107.6858 106.9441 109.212 109.4656 107.9212 124.3635 112.0656 123.5232 123.8957 119.6481 116.454 110.4072 111.1654 111.6384 107.8008 107.6602 108.0114 116.7096 109.7129 133.5664 110.8375 104.4695 108.9829 111.7706 111.1077 109.4404 111.9478 108.825 109.0102 109.5096 109.8178 107.6264 106.5393 125.0262 128.4225 113.1514 109.7163 107.9745 110.0458 109.1017 106.6188 105.2629 121.5781 133.0886 111.8639 121.1967 126.9383 106.3039 127.3954 126.3004 110.2346 116.0007 133.7614 110.8203 121.3977 127.7783 125.3523 115.5761 119.0699 121.697 121.4952 116.8063 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 -1.4996 176.06 -82.8541 156.6108 39.7217 178.7286 -0.2263 0.1149 179.55 -59.1192 68.4268 -177.0923 113.8735 -118.5805 -4.0996 92.5745 -29.6562 -145.4273 -81.1118 156.6574 40.8863 -161.8415 18.714 11.3484 -168.0962 -131.251 48.2185 39.3869 -141.1436 172.9792 -4.3454 1.0731 -176.2514 -174.1844 6.1664 -1.7376 178.6132 1.6185 -178.7569 -0.8975 178.4514 -60.0795 63.3463 178.4513 171.8105 -64.7637 50.3413 58.1293 -178.445 -63.34 23.8775 -158.5389 152.5857 -29.8307 -92.2716 85.312 -177.7254 -58.1333 62.551 59.1181 178.7101 -60.6056 -58.5413 61.0508 -178.2649 -103.9394 74.7028 17.4708 -163.887 135.4256 -45.9322 0.244 179.0692 -178.4676 0.3576 -178.1211 60.6951 -56.4233 -62.024 176.7922 59.6738 60.5462 -60.6376 -177.756 65.0726 -58.2428 -174.0707 -174.1399 62.5448 -53.2831 -56.1601 -179.4755 64.6966 -0.169 179.9987 -178.941 1.2267 -119.7555 59.7567 3.378 -177.1098 120.0285 -60.4593 -0.1398 -179.4366 176.7388 -2.5581 0.033 -179.2639 179.8677 0.5708 -179.9569 -0.4179 0.5465 -179.9145 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00037 0.00205 0.00239 0.00243 0.00348 0.00358 0.00389 0.00560 0.00625 0.00725 0.00811 0.01042 0.01171 0.01262 0.01372 0.01489 0.01790 0.01910 0.02047 0.02280 0.02364 0.02610 0.03123 0.03369 0.03651 0.03885 0.03910 0.03993 0.04133 0.04296 0.04352 0.04473 0.04575 0.04604 0.04607 0.04619 0.04968 0.05136 0.05242 0.05516 0.05634 0.05919 0.06045 0.06212 0.06246 0.06886 0.06930 0.07223 0.07853 0.09103 0.09171 0.09836 0.10026 0.10178 0.10399 0.10557 0.10614 0.10691 0.11120 0.11311 0.11462 0.12082 0.12268 0.13300 0.13645 0.14348 0.14445 0.15275 0.16246 0.16588 0.16678 0.18048 0.18588 0.19424 0.19922 0.20183 0.21116 0.21533 0.21726 0.22269 0.23262 0.23494 0.23800 0.23918 0.24534 0.24703 0.26620 0.27485 0.28023 0.28860 0.29211 0.29630 0.31027 0.31349 0.31665 0.32199 0.32411 0.32629 0.32675 0.33007 0.33044 0.33434 0.33500 0.33588 0.33699 0.33865 0.33932 0.34012 0.34323 0.34431 0.34440 0.34793 0.35057 0.35225 0.35487 0.35706 0.36718 0.36860 0.37178 0.37270 0.37453 0.37601 0.37918 0.38240 0.39317 0.42539 0.43050 0.45395 0.46333 0.46533 0.47696 0.48763 0.54260 0.57790 0.62376 0.64446 0.81951 0.86289 Angle between quadratic step and forces= 75.79 degrees. 1 2 0.00032009 0.00000007 0.00000004 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 2.54222 2.74932 2.59361 2.57719 2.27847 2.29795 2.77045 2.79418 2.57444 2.70739 2.63273 2.60442 2.46935 2.61230 2.90784 2.90203 2.06253 2.88955 2.06287 2.06296 2.82310 2.06067 2.05915 2.06380 2.06877 2.06402 2.57182 2.87761 2.05777 2.06316 2.91200 2.06513 2.07080 2.70912 2.03566 2.84244 2.07028 2.07152 2.58093 2.03288 2.03798 2.56803 2.03793 2.03511 2.03882 2.51524 2.05938 2.04885 2.05280 2.04307 1.87114 2.07095 2.19093 2.01539 2.25474 2.16210 1.85740 1.84313 1.98181 1.96230 1.87353 1.94327 1.86641 1.82540 1.95999 1.91936 1.86297 1.92774 1.93183 1.85822 2.01336 1.87947 1.86653 1.90611 1.91054 1.88358 2.17055 1.95591 2.15589 2.16239 2.08825 2.03251 1.92697 1.94020 1.94846 1.88148 1.87903 1.88515 2.03697 1.91485 2.33117 1.93448 1.82334 1.90211 1.95077 1.93920 1.91010 1.95386 1.89935 1.90259 1.91130 1.91668 1.87843 1.85946 2.18212 2.24139 1.97486 1.91491 1.88451 1.92066 1.90418 1.86085 1.83718 2.12194 2.32283 1.95239 2.11528 2.21549 1.85535 2.22347 2.20436 1.92396 2.02460 2.33458 1.93418 2.11879 2.23015 2.18781 2.01718 2.07816 2.12401 2.12049 2.03865 -0.02617 3.07283 -1.44608 2.73337 0.69327 3.11940 -0.00395 0.00201 3.13374 -1.03183 1.19427 -3.09084 1.98747 -2.06962 -0.07155 1.61573 -0.51760 -2.53819 -1.41567 2.73419 0.71360 -2.82467 0.32662 0.19807 -2.93383 -2.29076 0.84157 0.68743 -2.46342 3.01906 -0.07584 0.01873 -3.07617 -3.04009 0.10762 -0.03033 3.11739 0.02825 -3.11990 -0.01566 3.11456 -1.04858 1.10560 3.11456 2.99866 -1.13034 0.87862 1.01455 -3.11445 -1.10549 0.41674 -2.76703 2.66312 -0.52064 -1.61044 1.48898 -3.10189 -1.01462 1.09172 1.03180 3.11908 -1.05777 -1.02174 1.06554 -3.11131 -1.81408 1.30381 0.30492 -2.86037 2.36362 -0.80167 0.00426 3.12535 -3.11485 0.00624 -3.10880 1.05933 -0.98477 -1.08252 3.08561 1.04150 1.05673 -1.05833 -3.10243 1.13573 -1.01653 -3.03811 -3.03931 1.09161 -0.92997 -0.98018 -3.13244 1.12917 -0.00295 3.14157 -3.12311 0.02141 -2.09013 1.04295 0.05896 -3.09115 2.09489 -1.05521 -0.00244 -3.13176 3.08467 -0.04465 0.00058 -3.12875 3.13928 0.00996 -3.14084 -0.00729 0.00954 -3.14010 0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 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 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0.00000 -0.00004 0.00002 0.00001 -0.00001 0.00001 -0.00002 0.00002 -0.00002 0.00001 -0.00000 0.00000 -0.00001 -0.00002 0.00003 -0.00002 0.00001 -0.00000 0.00000 0.00002 -0.00002 0.00000 -0.00000 0.00001 0.00002 -0.00002 0.00000 0.00000 -0.00000 -0.00001 -0.00002 0.00002 0.00000 0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00004 0.00001 0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00002 0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00006 0.00008 -0.00025 -0.00026 -0.00026 -0.00002 -0.00003 0.00005 0.00003 0.00008 0.00005 0.00005 0.00025 0.00022 0.00022 0.00008 0.00010 0.00009 -0.00007 -0.00005 -0.00006 -0.00022 -0.00023 -0.00006 -0.00007 0.00033 0.00034 0.00019 0.00020 -0.00015 -0.00017 -0.00003 -0.00005 0.00014 0.00013 0.00002 0.00001 -0.00001 0.00001 -0.00001 -0.00000 -0.00011 -0.00008 -0.00008 -0.00009 -0.00005 -0.00005 -0.00008 -0.00004 -0.00004 -0.00017 -0.00014 -0.00019 -0.00016 -0.00019 -0.00016 0.00006 0.00004 0.00003 0.00005 0.00003 0.00002 0.00003 0.00001 -0.00000 -0.00007 -0.00007 -0.00009 -0.00008 -0.00010 -0.00009 -0.00000 0.00005 -0.00001 0.00004 -0.00005 -0.00005 -0.00003 -0.00006 -0.00005 -0.00004 -0.00005 -0.00004 -0.00003 -0.00007 -0.00006 -0.00007 -0.00008 -0.00008 -0.00009 -0.00009 -0.00008 -0.00009 0.00003 0.00001 -0.00002 -0.00005 -0.00020 -0.00019 -0.00021 -0.00020 -0.00020 -0.00019 0.00002 0.00001 0.00004 0.00004 -0.00005 -0.00002 -0.00002 0.00000 0.00002 0.00003 0.00001 0.00002 -0.00001 0.00001 -0.00004 -0.00000 0.00002 0.00001 -0.00002 -0.00001 -0.00000 0.00002 0.00001 -0.00000 0.00002 0.00000 0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00002 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 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-0.00007 0.00033 0.00034 0.00019 0.00020 -0.00015 -0.00017 -0.00003 -0.00005 0.00014 0.00013 0.00002 0.00001 -0.00001 0.00001 -0.00001 -0.00000 -0.00011 -0.00008 -0.00008 -0.00009 -0.00005 -0.00005 -0.00008 -0.00004 -0.00004 -0.00017 -0.00014 -0.00019 -0.00016 -0.00019 -0.00016 0.00006 0.00004 0.00003 0.00005 0.00003 0.00002 0.00003 0.00001 -0.00000 -0.00007 -0.00007 -0.00009 -0.00008 -0.00010 -0.00009 -0.00000 0.00005 -0.00001 0.00004 -0.00005 -0.00005 -0.00003 -0.00006 -0.00005 -0.00004 -0.00005 -0.00004 -0.00003 -0.00007 -0.00006 -0.00007 -0.00008 -0.00008 -0.00009 -0.00009 -0.00008 -0.00009 0.00003 0.00001 -0.00002 -0.00005 -0.00020 -0.00019 -0.00021 -0.00020 -0.00020 -0.00019 0.00002 0.00001 0.00004 0.00004 -0.00005 -0.00002 -0.00002 0.00000 0.00002 0.00003 0.00001 0.00002 2.54221 2.74933 2.59356 2.57719 2.27849 2.29796 2.77043 2.79416 2.57444 2.70741 2.63274 2.60441 2.46937 2.61231 2.90784 2.90205 2.06253 2.88955 2.06288 2.06296 2.82311 2.06067 2.05915 2.06380 2.06877 2.06401 2.57183 2.87761 2.05777 2.06316 2.91198 2.06514 2.07081 2.70912 2.03566 2.84243 2.07028 2.07152 2.58093 2.03288 2.03798 2.56804 2.03793 2.03511 2.03882 2.51523 2.05939 2.04885 2.05280 2.04308 1.87116 2.07094 2.19095 2.01539 2.25469 2.16212 1.85741 1.84312 1.98181 1.96228 1.87355 1.94325 1.86642 1.82539 1.95999 1.91935 1.86295 1.92777 1.93181 1.85823 2.01336 1.87947 1.86655 1.90609 1.91054 1.88358 2.17056 1.95593 2.15586 2.16239 2.08826 2.03250 1.92696 1.94018 1.94848 1.88148 1.87904 1.88515 2.03697 1.91486 2.33117 1.93444 1.82334 1.90212 1.95079 1.93920 1.91009 1.95387 1.89934 1.90259 1.91130 1.91669 1.87843 1.85945 2.18214 2.24138 1.97485 1.91491 1.88451 1.92066 1.90418 1.86086 1.83718 2.12194 2.32283 1.95239 2.11529 2.21549 1.85536 2.22346 2.20436 1.92394 2.02462 2.33457 1.93419 2.11880 2.23014 2.18781 2.01719 2.07816 2.12401 2.12050 2.03865 -0.02612 3.07291 -1.44633 2.73311 0.69301 3.11938 -0.00398 0.00205 3.13376 -1.03175 1.19432 -3.09080 1.98771 -2.06940 -0.07133 1.61581 -0.51750 -2.53809 -1.41574 2.73414 0.71354 -2.82489 0.32639 0.19801 -2.93390 -2.29043 0.84191 0.68762 -2.46322 3.01891 -0.07601 0.01870 -3.07621 -3.03995 0.10775 -0.03030 3.11739 0.02824 -3.11989 -0.01567 3.11456 -1.04870 1.10552 3.11448 2.99857 -1.13039 0.87857 1.01447 -3.11449 -1.10553 0.41657 -2.76717 2.66294 -0.52080 -1.61063 1.48882 -3.10183 -1.01458 1.09175 1.03185 3.11911 -1.05775 -1.02171 1.06554 -3.11131 -1.81416 1.30374 0.30484 -2.86045 2.36352 -0.80176 0.00426 3.12540 -3.11485 0.00629 -3.10885 1.05928 -0.98481 -1.08258 3.08556 1.04147 1.05668 -1.05836 -3.10246 1.13566 -1.01659 -3.03818 -3.03940 1.09153 -0.93006 -0.98027 -3.13252 1.12908 -0.00292 3.14158 -3.12313 0.02136 -2.09033 1.04276 0.05875 -3.09135 2.09470 -1.05540 -0.00242 -3.13175 3.08472 -0.04461 0.00053 -3.12877 3.13926 0.00997 -3.14082 -0.00726 0.00955 -3.14008 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000002 0.001355 0.000320 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.960094e-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 1.3453 1.4549 1.3725 1.3638 1.2057 1.216 1.4661 1.4786 1.3623 1.4327 1.3932 1.3782 1.3067 1.3824 1.5388 1.5357 1.0914 1.5291 1.0916 1.0917 1.4939 1.0905 1.0897 1.0921 1.0947 1.0922 1.3609 1.5228 1.0889 1.0918 1.541 1.0928 1.0958 1.4336 1.0772 1.5042 1.0955 1.0962 1.3658 1.0758 1.0785 1.3589 1.0784 1.0769 1.0789 1.331 1.0898 1.0842 1.0863 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 11 14 8 8 10 12 12 19 20 5 5 5 9 9 11 8 8 8 13 13 27 5 5 5 14 14 29 1 1 3 4 4 5 9 9 9 31 31 32 2 2 10 1 1 1 16 16 34 15 15 15 18 18 36 14 14 21 16 16 16 24 24 39 6 6 23 6 6 7 17 17 22 2 2 21 7 7 19 18 18 25 24 24 47 1 2 5 5 5 6 6 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 15 22 10 12 12 19 20 20 23 9 11 26 11 26 26 13 27 28 27 28 28 14 29 30 29 30 30 3 8 8 5 6 6 31 32 33 32 33 33 10 17 17 16 34 35 34 35 35 18 36 37 36 37 37 21 38 38 24 39 40 39 40 40 23 41 41 7 42 42 22 43 43 21 44 44 19 45 45 25 46 46 47 48 48 117.0593 107.2087 118.6566 125.531 115.4733 129.187 123.8789 106.4214 105.6035 113.5491 112.4315 107.3452 111.3414 106.9374 104.5875 112.299 109.9713 106.7403 110.4515 110.6856 106.4684 115.3573 107.6858 106.9441 109.212 109.4656 107.9212 124.3635 112.0656 123.5232 123.8957 119.6481 116.454 110.4072 111.1654 111.6384 107.8008 107.6602 108.0114 116.7096 109.7129 133.5664 110.8375 104.4695 108.9829 111.7706 111.1077 109.4404 111.9478 108.825 109.0102 109.5096 109.8178 107.6264 106.5393 125.0262 128.4225 113.1514 109.7163 107.9745 110.0458 109.1017 106.6188 105.2629 121.5781 133.0886 111.8639 121.1967 126.9383 106.3039 127.3954 126.3004 110.2346 116.0007 133.7614 110.8203 121.3977 127.7783 125.3523 115.5761 119.0699 121.697 121.4952 116.8063 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -1.4996 176.06 -82.8541 156.6108 39.7217 178.7286 -0.2263 0.1149 179.55 -59.1192 68.4268 -177.0923 113.8735 -118.5805 -4.0996 92.5745 -29.6562 -145.4273 -81.1118 156.6574 40.8863 -161.8415 18.714 11.3484 -168.0962 -131.251 48.2185 39.3869 -141.1436 172.9792 -4.3454 1.0731 -176.2514 -174.1844 6.1664 -1.7376 178.6132 1.6185 -178.7569 -0.8975 178.4514 -60.0795 63.3463 178.4513 171.8105 -64.7637 50.3413 58.1293 -178.445 -63.34 23.8775 -158.5389 152.5857 -29.8307 -92.2716 85.312 -177.7254 -58.1333 62.551 59.1181 178.7101 -60.6056 -58.5413 61.0508 -178.2649 -103.9394 74.7028 17.4708 -163.887 135.4256 -45.9322 0.244 179.0692 -178.4676 0.3576 -178.1211 60.6951 -56.4233 -62.024 176.7922 59.6738 60.5462 -60.6376 -177.756 65.0726 -58.2428 -174.0707 -174.1399 62.5448 -53.2831 -56.1601 -179.4755 64.6966 -0.169 179.9987 -178.941 1.2267 -119.7555 59.7567 3.378 -177.1098 120.0285 -60.4593 -0.1398 -179.4366 176.7388 -2.5581 0.033 -179.2639 179.8677 0.5708 -179.9569 -0.4179 0.5465 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2268.9485714048 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 -0.0563593109 0.000000 5.077166 0.000000 2.257127 5.123017 0.000000 4.453915 4.474157 5.827304 0.000000 2.657720 3.406974 3.606271 2.276490 0.000000 3.790066 5.579189 4.893140 2.292362 2.376451 0.000000 5.602428 7.625229 6.458746 4.112462 4.557804 2.224477 0.000000 2.391724 3.824868 2.420183 3.619015 1.466062 2.882174 4.735722 0.000000 3.680564 3.254592 2.862044 4.487040 2.513913 4.051913 5.722714 1.538761 0.000000 3.153033 2.441035 4.147247 2.705901 1.478614 3.705276 5.917464 2.532737 3.094879 0.000000 1.345284 4.572892 1.205716 4.664846 2.495168 3.838147 5.595865 1.535690 2.538913 3.157197 0.000000 3.505070 4.333958 4.730536 1.216023 1.362334 1.432689 3.584640 2.515291 3.568817 2.403117 3.582850 0.000000 4.914875 3.465716 4.328095 4.345121 3.037489 4.062565 5.455275 2.547834 1.529087 3.680098 3.901824 3.637288 0.000000 4.564844 1.372477 5.141006 3.154298 2.511992 4.536655 6.621911 3.405027 3.341285 1.493921 4.309771 3.183622 3.453183 0.000000 1.454879 6.202982 2.704575 5.782345 4.099154 5.073280 6.683828 3.749741 4.893825 4.401603 2.388974 4.896180 6.240557 5.811492 0.000000 2.451865 7.459141 3.243875 6.529587 4.969627 5.328383 6.488960 4.429342 5.630554 5.597924 3.137032 5.550412 6.899647 7.016053 1.522767 0.000000 5.726923 2.235167 6.391697 3.136773 3.384880 4.905216 6.792296 4.419443 4.305026 2.624205 5.512505 3.577977 3.956496 1.360949 7.022122 8.166403 0.000000 3.823767 8.704801 4.408693 7.951675 6.432943 6.825263 7.884119 5.907644 7.022605 6.911884 4.520821 7.030064 8.357160 8.334137 2.539188 1.540964 9.522112 0.000000 3.390867 6.446286 4.514064 3.504596 3.069887 1.393182 2.262389 3.124925 4.481106 4.431469 3.580659 2.552628 4.815997 5.512187 4.422858 4.324990 6.089885 5.775312 0.000000 5.145365 6.482554 6.083841 2.900142 3.585294 1.378198 1.306724 4.031034 4.954836 4.851905 5.107756 2.480603 4.586778 5.427250 6.394132 6.502356 5.510500 7.975350 2.219459 0.000000 6.774395 2.233526 7.079118 4.516757 4.518761 6.122574 7.920613 5.284191 4.765183 3.723849 6.372386 4.866454 4.255751 2.240141 8.032825 9.218986 1.433605 10.552333 7.300973 6.650626 0.000000 6.399350 1.363790 6.376739 5.115641 4.480661 6.419839 8.329186 4.948901 4.193475 3.597798 5.854699 5.181785 3.964021 2.202534 7.559325 8.794330 2.235126 10.061254 7.437137 7.125379 1.358943 0.000000 4.684134 7.606026 5.593878 4.379293 4.305303 2.192734 1.382371 4.278495 5.470811 5.701570 4.792106 3.596985 5.573944 6.662104 5.591698 5.221850 7.090299 6.569016 1.365768 2.142483 8.269376 8.498608 0.000000 4.401497 9.188150 5.499708 8.174714 6.940015 7.320665 8.436134 6.707668 7.930915 7.244395 5.393104 7.421539 9.236422 8.705873 3.091780 2.541579 9.836858 1.504152 6.338973 8.478861 10.943541 10.540970 7.157303 0.000000 5.118647 9.516684 6.170108 8.886602 7.640771 8.297057 9.580288 7.482117 8.615392 7.708815 6.118713 8.217149 9.981260 9.119990 3.743103 3.606642 10.276952 2.520083 7.434046 9.515409 11.326254 10.861854 8.344495 1.331007 0.000000 2.852740 4.766494 2.843478 3.778410 2.072359 2.377664 3.869920 1.091444 2.130161 3.423677 2.096159 2.585172 2.733196 4.254473 4.134778 4.454977 5.086576 5.975797 2.429074 3.362624 5.985747 5.780036 3.391794 6.857085 7.783103 0.000000 3.851223 2.449971 3.062458 4.780094 2.803301 4.781146 6.633894 2.169530 1.091623 2.826236 2.819667 4.021687 2.167077 2.881731 4.964134 5.932959 3.985904 7.229429 5.266363 5.770164 4.286341 3.482066 6.366551 8.050333 8.579147 3.042273 0.000000 3.968123 4.156270 2.525718 5.454809 3.414164 4.679897 6.112324 2.127728 1.091673 4.069526 2.654862 4.441883 2.170058 4.394361 4.981479 5.530643 5.379916 6.843797 4.852483 5.537585 5.748950 5.063051 5.736013 7.914413 8.628963 2.432585 1.749014 0.000000 2.763117 2.500824 3.535317 3.737655 2.086879 4.406426 6.607631 2.593527 3.050887 1.090460 2.724822 3.267769 4.010267 2.119678 3.815209 5.147511 3.431020 6.352164 4.876306 5.652379 4.289694 3.829431 6.205756 6.724602 7.084383 3.630596 2.552159 3.853564 0.000000 3.399067 3.236271 4.861791 2.476939 2.076719 3.842514 6.029319 3.346055 4.134917 1.089654 3.793092 2.516981 4.659690 2.122283 4.515358 5.722123 2.903562 6.961480 4.552559 4.968325 4.162114 4.260046 5.812442 7.072283 7.482346 4.108289 3.907749 5.087536 1.762868 0.000000 5.801413 3.667831 4.918592 5.315541 4.044862 5.141546 6.420930 3.493656 2.166887 4.476298 4.694661 4.693776 1.092114 3.996492 7.056872 7.739816 4.408327 9.147821 5.878603 5.582075 4.351835 3.902232 6.583711 10.084147 10.781461 3.720963 2.503859 2.503802 4.698967 5.496111 0.000000 5.162655 4.499089 4.606829 4.464368 3.377485 3.715023 4.714431 2.797434 2.178390 4.344183 4.174922 3.678992 1.094746 4.298101 6.486503 6.923682 4.688354 8.412418 4.393267 4.001551 5.105780 4.977434 4.921177 9.346389 10.209537 2.533083 3.081052 2.532180 4.755482 5.228069 1.766970 0.000000 5.080092 2.974484 4.929643 3.608703 2.761143 3.854051 5.389635 2.837938 2.182378 3.201822 4.289363 3.163937 1.092230 2.715017 6.480036 7.259915 2.966843 8.739312 4.861399 4.331055 3.350282 3.331729 5.660538 9.470401 10.173868 3.137790 2.531556 3.085005 3.772229 4.082505 1.763357 1.769429 0.000000 2.023397 6.431838 3.695613 5.786037 4.408494 5.381818 7.052462 4.398498 5.602834 4.488573 3.215035 5.080412 6.885623 5.931096 1.088927 2.175913 7.083008 2.823547 4.814199 6.707122 8.161911 7.773850 6.001042 2.803312 3.252725 4.846870 5.576793 5.839240 3.946680 4.349129 7.736737 7.181827 6.975096 0.000000 2.083751 6.107366 2.438638 6.449803 4.555869 5.848688 7.526482 4.030055 4.885287 4.672841 2.542552 5.554345 6.346700 5.955813 1.091777 2.169844 7.252378 2.803233 5.288448 7.182981 8.112213 7.467281 6.468264 3.489324 3.878101 4.556101 4.793699 4.849726 3.876993 4.928261 7.034117 6.705554 6.670392 1.780200 0.000000 2.695932 7.434841 2.729345 6.722038 4.987932 5.290462 6.314273 4.155479 5.203690 5.771958 2.894033 5.630459 6.460662 7.096180 2.141734 1.092822 8.256087 2.166477 4.257768 6.394137 9.224429 8.738987 5.055443 3.470545 4.515622 4.050761 5.615757 4.922477 5.324415 6.080712 7.236935 6.407558 6.966837 3.062088 2.494106 0.000000 2.666610 7.720933 3.897450 6.114608 4.876113 4.794262 5.762530 4.530850 5.896226 5.645031 3.511705 5.189064 7.006915 7.096113 2.146334 1.095823 8.130181 2.172645 3.675821 5.878479 9.288928 9.020347 4.462335 2.767107 3.980248 4.392409 6.310507 5.909219 5.393050 5.644696 7.935907 6.920487 7.278114 2.500562 3.063612 1.766447 0.000000 5.981211 3.269695 6.916725 2.575129 3.558661 4.612377 6.361905 4.782843 4.919566 3.015492 5.923197 3.340983 4.477123 2.166903 7.297761 8.358808 1.077224 9.734697 5.880495 5.059795 2.266071 3.284445 6.781279 9.962899 10.455428 5.298452 4.776000 6.007981 3.988962 2.994250 5.053176 5.014829 3.428204 7.280580 7.672358 8.509428 8.182313 0.000000 4.126877 8.674866 4.278213 8.482068 6.767139 7.450073 8.637119 6.124144 7.054777 7.121113 4.633244 7.536022 8.477249 8.472344 2.770227 2.171143 9.731409 1.095546 6.486836 8.651579 10.653135 10.032127 7.352215 2.142983 2.651129 6.308260 7.151364 6.785283 6.421137 7.266055 9.171888 8.622178 8.922223 3.154776 2.587564 2.514577 3.075814 10.055827 0.000000 4.595163 9.546720 4.992874 8.571032 7.102967 7.208551 7.981708 6.485438 7.595974 7.737333 5.172356 7.605017 8.869593 9.155715 3.465030 2.149137 10.314415 1.096201 6.026267 8.244930 11.358294 10.889856 6.618380 2.131500 3.210860 6.387533 7.918222 7.324777 7.240692 7.816829 9.658840 8.805779 9.317530 3.830535 3.762428 2.429090 2.509397 10.491736 1.757505 0.000000 2.488518 6.329857 3.811351 3.885757 2.989870 2.160522 3.321459 2.902953 4.385144 4.213856 2.896954 2.869350 5.050081 5.480505 3.380312 3.273377 6.257357 4.734023 1.075756 3.241879 7.467660 7.454125 2.242750 5.305357 6.386916 2.429957 5.053646 4.683132 4.442075 4.318643 6.095127 4.793373 5.169527 3.794307 4.283940 3.303046 2.662205 6.162740 5.437651 5.058080 0.000000 5.885334 6.389363 6.779183 2.796916 3.927067 2.145288 2.136439 4.541332 5.244110 5.016257 5.787269 2.750755 4.600345 5.312035 7.207757 7.450720 5.133653 8.939927 3.245568 1.078455 6.198776 6.839250 3.197477 9.409199 10.391843 4.005841 5.990384 5.930851 5.934758 5.122884 5.511496 4.059380 4.156173 7.478009 7.950033 7.353681 6.865092 4.577077 9.581968 9.260839 4.218126 0.000000 7.815879 3.273147 8.115186 5.192532 5.475965 6.870567 8.518087 6.257989 5.691686 4.749427 7.409690 5.670643 4.992998 3.286660 9.091945 10.259372 2.257452 11.607895 8.119083 7.237769 1.078428 2.178294 8.999567 11.985045 12.370842 6.884618 5.265919 6.648824 5.358804 5.105805 4.975565 5.761694 4.064933 9.205422 9.188484 10.256524 10.293013 2.758084 11.724894 12.402813 8.371260 6.652537 0.000000 7.080431 2.075435 6.781117 6.164300 5.355452 7.343012 9.220597 5.622832 4.657278 4.492430 6.428189 6.154887 4.460886 3.196871 8.159879 9.404346 3.304519 10.617176 8.303364 8.050712 2.242986 1.076935 9.362264 11.155872 11.422852 6.466915 3.850850 5.370417 4.541658 5.207443 4.153405 5.506440 4.014873 8.426551 7.940331 9.290148 9.725095 4.339283 10.489470 11.449226 8.280621 7.777671 2.743795 0.000000 5.198110 8.557176 6.009345 5.422111 5.235982 3.248761 2.151506 5.055261 6.245829 6.626710 5.345817 4.625741 6.438562 7.656537 5.885415 5.237201 8.142155 6.437900 2.198803 3.165535 9.315886 9.493546 1.078899 7.055122 8.313113 4.131222 7.162898 6.368786 7.037459 6.727838 7.412322 5.737842 6.626304 6.322024 6.772033 5.026837 4.417983 7.849482 7.274674 6.312105 2.762648 4.183880 10.061395 10.330454 0.000000 4.622484 9.485759 6.003981 7.940342 6.973130 7.048778 7.998102 6.880433 8.224306 7.367613 5.719960 7.255989 9.423001 8.856460 3.528462 2.868730 9.892977 2.205766 6.025812 8.117186 11.088189 10.814440 6.732187 1.089779 2.090150 6.927831 8.427648 8.286350 6.996135 7.088964 10.340221 9.454535 9.588061 3.131883 4.176118 3.837216 2.655475 9.901181 3.093449 2.545525 5.063742 9.057430 12.099565 11.510060 6.575861 0.000000 5.818089 10.059667 7.086003 9.242236 8.206345 8.812100 10.087420 8.208807 9.393149 8.187712 6.922494 8.688961 10.717362 9.590864 4.536149 4.491144 10.684231 3.506818 7.996915 10.004948 11.772215 11.379530 8.890534 2.112712 1.084205 8.528190 9.326760 9.492125 7.618994 7.828812 11.548606 10.961146 10.823814 3.851116 4.755325 5.467592 4.694367 10.796980 3.732293 4.118247 6.986502 10.850877 12.792656 11.976530 8.868407 2.430376 0.000000 5.319449 9.442348 6.041890 9.320963 7.880108 8.775194 10.166610 7.608864 8.592004 7.855325 6.164497 8.610142 10.028061 9.200382 3.891536 3.913771 10.422983 2.785095 7.961874 10.043765 11.369642 10.785209 8.936771 2.112423 1.086294 7.995420 8.465286 8.533916 7.107742 7.729698 10.746337 10.328703 10.277513 3.543937 3.715094 4.678397 4.530623 10.707711 2.461818 3.525976 6.891667 10.901082 12.428635 11.254360 8.943909 3.070015 1.848735 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2807835 0.1384238 0.1105988 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= 1.39D-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= 697 697 697 697 697 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1165.25920739139 -1165.25920739 1 1.160499680658e+03 -7.254041362873e+03 2.659390262729e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323590392 LenY= 11323081310 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 14907 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 144 IRICut= 360 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 144 NMatS0= 144 NMatT0= 0 NMatD0= 144 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 74.64% of shell-pairs survive, threshold= 0.20 IRatSp=75. 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 4.25D+00. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 5.48D-14 1.00D-09 XBig12= 5.64D+01 1.39D+00. 144 vectors produced by pass 2 Test12= 5.48D-14 1.00D-09 XBig12= 5.41D-01 6.29D-02. 144 vectors produced by pass 3 Test12= 5.48D-14 1.00D-09 XBig12= 2.88D-03 4.76D-03. 144 vectors produced by pass 4 Test12= 5.48D-14 1.00D-09 XBig12= 6.62D-06 2.18D-04. 126 vectors produced by pass 5 Test12= 5.48D-14 1.00D-09 XBig12= 1.06D-08 6.76D-06. 39 vectors produced by pass 6 Test12= 5.48D-14 1.00D-09 XBig12= 1.57D-11 3.34D-07. 3 vectors produced by pass 7 Test12= 5.48D-14 1.00D-09 XBig12= 2.18D-14 1.27D-08. InvSVY: IOpt=1 It= 1 EMax= 3.02D-14 Solved reduced A of dimension 888 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 240.43 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 273.120 4.697 247.793 0.704 -1.422 200.383 356.374 -8.707 369.315 17.516 -14.291 321.566 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT59175.200S Sat Jan 22 18:40:01 2022 5.76756293e-01 -1.45922179e+00 1.77957436e-01 2.73120322e+02 4.69719591e+00 2.47792903e+02 7.04419558e-01 -1.42172693e+00 2.00382554e+02 -3.4683 -1.0713 -0.0004 0.0002 0.0007 3.4242 11.1398 20.9096 27.2959 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 11.0968 20.8999 27.2933 34.6395 51.9081 57.9951 59.8749 66.1060 78.1289 81.3977 90.2129 104.7231 131.1747 135.5065 154.2577 167.4660 197.7616 217.6769 239.6992 254.9891 267.1711 285.3314 305.9901 322.3641 349.6053 366.0678 372.6971 400.3193 437.8687 440.0947 506.7739 523.0743 572.1722 597.1200 614.4226 640.0968 655.0873 665.1013 669.1078 716.4307 740.6117 754.1890 770.1901 777.2858 780.6013 800.8089 833.3266 837.7144 848.5018 862.6884 882.9654 884.3042 897.7254 903.5332 906.7202 912.7312 916.5671 929.9369 948.4698 952.2410 966.6524 1004.4127 1019.2805 1027.7884 1029.8885 1037.8161 1038.7894 1054.4018 1084.6491 1095.7154 1099.1160 1104.2930 1127.9383 1140.2094 1164.1241 1172.5584 1181.2918 1212.5288 1233.2297 1235.9444 1245.5769 1254.2596 1267.7036 1279.0805 1291.3905 1299.1735 1312.6344 1325.7872 1334.6575 1340.4340 1353.1133 1359.1278 1360.4609 1384.2474 1386.0052 1401.8073 1416.9495 1424.8642 1426.3276 1448.5413 1455.1069 1473.6560 1488.0426 1496.6614 1500.6083 1502.1745 1503.9870 1507.3794 1514.7244 1521.4984 1548.5885 1626.4383 1701.3725 1742.2996 1787.1401 3013.3889 3023.3513 3025.1568 3052.2572 3066.0651 3068.8713 3076.9075 3078.1812 3079.6359 3085.0509 3103.0265 3111.4084 3113.8709 3123.4995 3125.5331 3133.0655 3208.2388 3238.1639 3241.7544 3256.1747 3266.0824 3274.4497 3284.2433 3.8722 5.6235 4.3092 5.9592 4.3984 4.8098 5.3399 3.9405 4.4426 5.1271 4.2340 4.8805 2.1867 5.2583 2.8640 4.4656 1.4918 3.4575 5.7359 2.4080 2.1330 5.3464 3.5398 4.2088 2.6502 3.8287 2.7211 4.4697 2.5302 2.5681 4.6631 4.8846 4.5224 4.3782 3.0899 4.7010 4.6533 1.4978 3.4505 2.9471 1.7594 2.7654 1.3313 2.6266 2.1369 1.8877 1.7925 1.4201 1.3459 2.4238 1.6255 1.8365 1.6876 1.5245 5.9923 2.8713 5.9124 2.5392 2.8011 1.3427 2.5398 3.4721 1.5771 1.6038 1.5844 1.6847 2.2276 2.2895 2.5983 1.5771 2.6103 2.2204 1.7654 2.5770 1.8730 2.3886 2.0621 3.6398 3.2136 3.1890 1.3304 1.6687 1.2883 1.4906 2.3575 1.8355 1.9998 1.2353 1.5914 1.1328 1.2909 1.4259 1.3624 1.7099 1.5095 1.8989 2.3742 1.3747 1.2522 2.0712 1.1774 1.1664 1.0978 1.1020 1.0720 2.2920 1.2337 1.0666 1.3117 2.6170 4.6152 6.3168 4.5033 11.4376 11.8587 1.0602 1.0665 1.0390 1.0985 1.0623 1.0610 1.0610 1.0830 1.0986 1.0961 1.0997 1.0804 1.1027 1.0694 1.1061 1.1072 1.1152 1.0945 1.0916 1.0979 1.0977 1.1064 1.1024 0.0003 0.0014 0.0019 0.0042 0.0070 0.0095 0.0113 0.0101 0.0160 0.0200 0.0203 0.0315 0.0222 0.0569 0.0402 0.0738 0.0344 0.0965 0.1942 0.0922 0.0897 0.2565 0.1953 0.2577 0.1908 0.3023 0.2227 0.4220 0.2858 0.2931 0.7056 0.7874 0.8723 0.9197 0.6873 1.1348 1.1766 0.3904 0.9102 0.8912 0.5686 0.9268 0.4653 0.9350 0.7672 0.7132 0.7334 0.5872 0.5709 1.0628 0.7467 0.8461 0.8013 0.7333 2.9026 1.4093 2.9265 1.2938 1.4846 0.7173 1.3982 2.0638 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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 22-Jan-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 138 C1[X(C18H23N3O4)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 322.2102999999998 AuxInfo=1/0/N:25,13,24,9,18,16,21,17,23,19,15,22,10,20,14,8,11,12,7,6,5,3,4,2,1/CRV:1.3,3.3,7.3,8.3,9.3,10.3,12.3,14.3,15.3,17.3,18.3,19.2,22.1,23.1/rA:48OOO1O1NNN2CCCC3C3CC3CCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s8;s5;s1s3s8;s4s5s6;s9;s2s10;s1;s15;s14;s16;s6;s6s7;s17;s2s21;s7s19;s18;s24;s8;s9;s9;s10;s10;s13;s13;s13;s15;s15;s16;s16;s17;s18;s18;s19;s20;s21;s22;s23;s24;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/pefurazoate/gas/CONF812/opt-b #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read ou 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction pefurazoate CONF812 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2268.9485714048 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 -0.0563593109 0.000000 5.077166 0.000000 2.257127 5.123017 0.000000 4.453915 4.474157 5.827304 0.000000 2.657720 3.406974 3.606271 2.276490 0.000000 3.790066 5.579189 4.893140 2.292362 2.376451 0.000000 5.602428 7.625229 6.458746 4.112462 4.557804 2.224477 0.000000 2.391724 3.824868 2.420183 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2.167077 2.881731 4.964134 5.932959 3.985904 7.229429 5.266363 5.770164 4.286341 3.482066 6.366551 8.050333 8.579147 3.042273 0.000000 3.968123 4.156270 2.525718 5.454809 3.414164 4.679897 6.112324 2.127728 1.091673 4.069526 2.654862 4.441883 2.170058 4.394361 4.981479 5.530643 5.379916 6.843797 4.852483 5.537585 5.748950 5.063051 5.736013 7.914413 8.628963 2.432585 1.749014 0.000000 2.763117 2.500824 3.535317 3.737655 2.086879 4.406426 6.607631 2.593527 3.050887 1.090460 2.724822 3.267769 4.010267 2.119678 3.815209 5.147511 3.431020 6.352164 4.876306 5.652379 4.289694 3.829431 6.205756 6.724602 7.084383 3.630596 2.552159 3.853564 0.000000 3.399067 3.236271 4.861791 2.476939 2.076719 3.842514 6.029319 3.346055 4.134917 1.089654 3.793092 2.516981 4.659690 2.122283 4.515358 5.722123 2.903562 6.961480 4.552559 4.968325 4.162114 4.260046 5.812442 7.072283 7.482346 4.108289 3.907749 5.087536 1.762868 0.000000 5.801413 3.667831 4.918592 5.315541 4.044862 5.141546 6.420930 3.493656 2.166887 4.476298 4.694661 4.693776 1.092114 3.996492 7.056872 7.739816 4.408327 9.147821 5.878603 5.582075 4.351835 3.902232 6.583711 10.084147 10.781461 3.720963 2.503859 2.503802 4.698967 5.496111 0.000000 5.162655 4.499089 4.606829 4.464368 3.377485 3.715023 4.714431 2.797434 2.178390 4.344183 4.174922 3.678992 1.094746 4.298101 6.486503 6.923682 4.688354 8.412418 4.393267 4.001551 5.105780 4.977434 4.921177 9.346389 10.209537 2.533083 3.081052 2.532180 4.755482 5.228069 1.766970 0.000000 5.080092 2.974484 4.929643 3.608703 2.761143 3.854051 5.389635 2.837938 2.182378 3.201822 4.289363 3.163937 1.092230 2.715017 6.480036 7.259915 2.966843 8.739312 4.861399 4.331055 3.350282 3.331729 5.660538 9.470401 10.173868 3.137790 2.531556 3.085005 3.772229 4.082505 1.763357 1.769429 0.000000 2.023397 6.431838 3.695613 5.786037 4.408494 5.381818 7.052462 4.398498 5.602834 4.488573 3.215035 5.080412 6.885623 5.931096 1.088927 2.175913 7.083008 2.823547 4.814199 6.707122 8.161911 7.773850 6.001042 2.803312 3.252725 4.846870 5.576793 5.839240 3.946680 4.349129 7.736737 7.181827 6.975096 0.000000 2.083751 6.107366 2.438638 6.449803 4.555869 5.848688 7.526482 4.030055 4.885287 4.672841 2.542552 5.554345 6.346700 5.955813 1.091777 2.169844 7.252378 2.803233 5.288448 7.182981 8.112213 7.467281 6.468264 3.489324 3.878101 4.556101 4.793699 4.849726 3.876993 4.928261 7.034117 6.705554 6.670392 1.780200 0.000000 2.695932 7.434841 2.729345 6.722038 4.987932 5.290462 6.314273 4.155479 5.203690 5.771958 2.894033 5.630459 6.460662 7.096180 2.141734 1.092822 8.256087 2.166477 4.257768 6.394137 9.224429 8.738987 5.055443 3.470545 4.515622 4.050761 5.615757 4.922477 5.324415 6.080712 7.236935 6.407558 6.966837 3.062088 2.494106 0.000000 2.666610 7.720933 3.897450 6.114608 4.876113 4.794262 5.762530 4.530850 5.896226 5.645031 3.511705 5.189064 7.006915 7.096113 2.146334 1.095823 8.130181 2.172645 3.675821 5.878479 9.288928 9.020347 4.462335 2.767107 3.980248 4.392409 6.310507 5.909219 5.393050 5.644696 7.935907 6.920487 7.278114 2.500562 3.063612 1.766447 0.000000 5.981211 3.269695 6.916725 2.575129 3.558661 4.612377 6.361905 4.782843 4.919566 3.015492 5.923197 3.340983 4.477123 2.166903 7.297761 8.358808 1.077224 9.734697 5.880495 5.059795 2.266071 3.284445 6.781279 9.962899 10.455428 5.298452 4.776000 6.007981 3.988962 2.994250 5.053176 5.014829 3.428204 7.280580 7.672358 8.509428 8.182313 0.000000 4.126877 8.674866 4.278213 8.482068 6.767139 7.450073 8.637119 6.124144 7.054777 7.121113 4.633244 7.536022 8.477249 8.472344 2.770227 2.171143 9.731409 1.095546 6.486836 8.651579 10.653135 10.032127 7.352215 2.142983 2.651129 6.308260 7.151364 6.785283 6.421137 7.266055 9.171888 8.622178 8.922223 3.154776 2.587564 2.514577 3.075814 10.055827 0.000000 4.595163 9.546720 4.992874 8.571032 7.102967 7.208551 7.981708 6.485438 7.595974 7.737333 5.172356 7.605017 8.869593 9.155715 3.465030 2.149137 10.314415 1.096201 6.026267 8.244930 11.358294 10.889856 6.618380 2.131500 3.210860 6.387533 7.918222 7.324777 7.240692 7.816829 9.658840 8.805779 9.317530 3.830535 3.762428 2.429090 2.509397 10.491736 1.757505 0.000000 2.488518 6.329857 3.811351 3.885757 2.989870 2.160522 3.321459 2.902953 4.385144 4.213856 2.896954 2.869350 5.050081 5.480505 3.380312 3.273377 6.257357 4.734023 1.075756 3.241879 7.467660 7.454125 2.242750 5.305357 6.386916 2.429957 5.053646 4.683132 4.442075 4.318643 6.095127 4.793373 5.169527 3.794307 4.283940 3.303046 2.662205 6.162740 5.437651 5.058080 0.000000 5.885334 6.389363 6.779183 2.796916 3.927067 2.145288 2.136439 4.541332 5.244110 5.016257 5.787269 2.750755 4.600345 5.312035 7.207757 7.450720 5.133653 8.939927 3.245568 1.078455 6.198776 6.839250 3.197477 9.409199 10.391843 4.005841 5.990384 5.930851 5.934758 5.122884 5.511496 4.059380 4.156173 7.478009 7.950033 7.353681 6.865092 4.577077 9.581968 9.260839 4.218126 0.000000 7.815879 3.273147 8.115186 5.192532 5.475965 6.870567 8.518087 6.257989 5.691686 4.749427 7.409690 5.670643 4.992998 3.286660 9.091945 10.259372 2.257452 11.607895 8.119083 7.237769 1.078428 2.178294 8.999567 11.985045 12.370842 6.884618 5.265919 6.648824 5.358804 5.105805 4.975565 5.761694 4.064933 9.205422 9.188484 10.256524 10.293013 2.758084 11.724894 12.402813 8.371260 6.652537 0.000000 7.080431 2.075435 6.781117 6.164300 5.355452 7.343012 9.220597 5.622832 4.657278 4.492430 6.428189 6.154887 4.460886 3.196871 8.159879 9.404346 3.304519 10.617176 8.303364 8.050712 2.242986 1.076935 9.362264 11.155872 11.422852 6.466915 3.850850 5.370417 4.541658 5.207443 4.153405 5.506440 4.014873 8.426551 7.940331 9.290148 9.725095 4.339283 10.489470 11.449226 8.280621 7.777671 2.743795 0.000000 5.198110 8.557176 6.009345 5.422111 5.235982 3.248761 2.151506 5.055261 6.245829 6.626710 5.345817 4.625741 6.438562 7.656537 5.885415 5.237201 8.142155 6.437900 2.198803 3.165535 9.315886 9.493546 1.078899 7.055122 8.313113 4.131222 7.162898 6.368786 7.037459 6.727838 7.412322 5.737842 6.626304 6.322024 6.772033 5.026837 4.417983 7.849482 7.274674 6.312105 2.762648 4.183880 10.061395 10.330454 0.000000 4.622484 9.485759 6.003981 7.940342 6.973130 7.048778 7.998102 6.880433 8.224306 7.367613 5.719960 7.255989 9.423001 8.856460 3.528462 2.868730 9.892977 2.205766 6.025812 8.117186 11.088189 10.814440 6.732187 1.089779 2.090150 6.927831 8.427648 8.286350 6.996135 7.088964 10.340221 9.454535 9.588061 3.131883 4.176118 3.837216 2.655475 9.901181 3.093449 2.545525 5.063742 9.057430 12.099565 11.510060 6.575861 0.000000 5.818089 10.059667 7.086003 9.242236 8.206345 8.812100 10.087420 8.208807 9.393149 8.187712 6.922494 8.688961 10.717362 9.590864 4.536149 4.491144 10.684231 3.506818 7.996915 10.004948 11.772215 11.379530 8.890534 2.112712 1.084205 8.528190 9.326760 9.492125 7.618994 7.828812 11.548606 10.961146 10.823814 3.851116 4.755325 5.467592 4.694367 10.796980 3.732293 4.118247 6.986502 10.850877 12.792656 11.976530 8.868407 2.430376 0.000000 5.319449 9.442348 6.041890 9.320963 7.880108 8.775194 10.166610 7.608864 8.592004 7.855325 6.164497 8.610142 10.028061 9.200382 3.891536 3.913771 10.422983 2.785095 7.961874 10.043765 11.369642 10.785209 8.936771 2.112423 1.086294 7.995420 8.465286 8.533916 7.107742 7.729698 10.746337 10.328703 10.277513 3.543937 3.715094 4.678397 4.530623 10.707711 2.461818 3.525976 6.891667 10.901082 12.428635 11.254360 8.943909 3.070015 1.848735 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2807835 0.1384238 0.1105988 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= 1.39D-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= 697 697 697 697 697 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1165.25920739152 -1165.25920739 1 1.160499681141e+03 -7.254041362215e+03 2.659390261589e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323590392 LenY= 11323081310 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT350S Sat Jan 22 18:40:47 2022 GINC-ESTREMERA PAULAPLA 22-Jan-2022 0 Wavefunction pefurazoate CONF812 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1165.2592074 RMSD=4.181e-09 Dipole=-0.6797094,-1.3171794,0.5446851 Quadrupole=5.6496407,0.6172407,-6.2668814,-13.9352849,2.8537636,4.5464176 PG=C01 [X(C18H23N3O4)] 0 0.6584365991 -1.5789479582 0.4264543915 0 -3.9372615154 0.5075008816 -0.1248236258 0 0.0356196885 -1.2744375362 2.5744751398 0 -0.2894944211 1.7160507074 -2.4163912939 0 -0.5464156816 0.6285662255 -0.4330159656 0 1.4123467316 1.8939056433 -0.8909317253 0 3.1263671329 3.3065323287 -0.7687862175 0 -0.2837506706 0.5414187505 1.0066884975 0 -1.4342949287 1.079641822 1.8752214337 0 -1.7266275921 -0.072709589 -0.9822076567 0 0.1314425728 -0.8715047773 1.4421262439 0 0.1297243494 1.4166742492 -1.3148740276 0 -1.7316688201 2.553312322 1.5959903435 0 -2.9729664139 0.7460697231 -1.0718792331 0 1.1705841492 -2.9044037954 0.7387758044 0 2.5849087985 -2.8209643692 1.2969368704 0 -3.3843076785 1.7399931129 -1.9056031272 0 3.1702478375 -4.2152421234 1.5934820932 0 2.469970437 1.1881810145 -0.3214214549 0 1.8870287405 3.1602705561 -1.1563115194 0 -4.6796845484 2.1478787998 -1.4464168553 0 -4.964782809 1.3703557979 -0.3689649992 0 3.5035228838 2.0787082957 -0.2577557615 0 3.3631248174 -5.0507063056 0.357653762 0 2.7833738154 -6.2258699379 0.124291397 0 0.5897102457 1.161433011 1.2162088222 0 -2.3301448812 0.4744565302 1.724078681 0 -1.136235295 0.9368066873 2.9156576894 0 -1.9147645985 -0.9451913618 -0.3557231913 0 -1.4521311043 -0.4262131953 -1.9757030712 0 -2.5240059917 2.9135468842 2.2556466407 0 -0.8463328527 3.1743473716 1.7661780989 0 -2.0610375586 2.7096662792 0.5664099614 0 1.1416922351 -3.4378113411 -0.2101204037 0 0.4958689406 -3.3877976541 1.4480483342 0 2.5670652669 -2.2296655295 2.2157982231 0 3.2224615531 -2.2958776086 0.5767716892 0 -2.8113342787 2.1333111024 -2.7286545021 0 2.5266573342 -4.7422849123 2.3063909044 0 4.1387874348 -4.0773236467 2.0880193061 0 2.382010632 0.1453930024 -0.0722068675 0 1.262406905 3.904160772 -1.6248621389 0 -5.3117069633 2.9145664465 -1.8656356499 0 -5.8097666552 1.298119957 0.2947927464 0 4.5011268477 1.9078319525 0.11589054 0 4.0313715409 -4.6313673932 -0.3941566369 0 2.9658540251 -6.7795884943 -0.7898185478 0 2.109552242 -6.6794511479 0.8455837227 Gaussian 16 22-Jan-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 138 C1[X(C18H23N3O4)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=checkguess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 322.2102999999998 AuxInfo=1/0/N:25,13,24,9,18,16,21,17,23,19,15,22,10,20,14,8,11,12,7,6,5,3,4,2,1/CRV:1.3,3.3,7.3,8.3,9.3,10.3,12.3,14.3,15.3,17.3,18.3,19.2,22.1,23.1/rA:48OOO1O1NNN2CCCC3C3CC3CCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s8;s5;s1s3s8;s4s5s6;s9;s2s10;s1;s15;s14;s16;s6;s6s7;s17;s2s21;s7s19;s18;s24;s8;s9;s9;s10;s10;s13;s13;s13;s15;s15;s16;s16;s17;s18;s18;s19;s20;s21;s22;s23;s24;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/pefurazoate/gas/CONF812/opt-b #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum pefurazoate CONF812 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2268.9485714048 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 -0.0563593109 0.000000 5.077166 0.000000 2.257127 5.123017 0.000000 4.453915 4.474157 5.827304 0.000000 2.657720 3.406974 3.606271 2.276490 0.000000 3.790066 5.579189 4.893140 2.292362 2.376451 0.000000 5.602428 7.625229 6.458746 4.112462 4.557804 2.224477 0.000000 2.391724 3.824868 2.420183 3.619015 1.466062 2.882174 4.735722 0.000000 3.680564 3.254592 2.862044 4.487040 2.513913 4.051913 5.722714 1.538761 0.000000 3.153033 2.441035 4.147247 2.705901 1.478614 3.705276 5.917464 2.532737 3.094879 0.000000 1.345284 4.572892 1.205716 4.664846 2.495168 3.838147 5.595865 1.535690 2.538913 3.157197 0.000000 3.505070 4.333958 4.730536 1.216023 1.362334 1.432689 3.584640 2.515291 3.568817 2.403117 3.582850 0.000000 4.914875 3.465716 4.328095 4.345121 3.037489 4.062565 5.455275 2.547834 1.529087 3.680098 3.901824 3.637288 0.000000 4.564844 1.372477 5.141006 3.154298 2.511992 4.536655 6.621911 3.405027 3.341285 1.493921 4.309771 3.183622 3.453183 0.000000 1.454879 6.202982 2.704575 5.782345 4.099154 5.073280 6.683828 3.749741 4.893825 4.401603 2.388974 4.896180 6.240557 5.811492 0.000000 2.451865 7.459141 3.243875 6.529587 4.969627 5.328383 6.488960 4.429342 5.630554 5.597924 3.137032 5.550412 6.899647 7.016053 1.522767 0.000000 5.726923 2.235167 6.391697 3.136773 3.384880 4.905216 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2.803312 3.252725 4.846870 5.576793 5.839240 3.946680 4.349129 7.736737 7.181827 6.975096 0.000000 2.083751 6.107366 2.438638 6.449803 4.555869 5.848688 7.526482 4.030055 4.885287 4.672841 2.542552 5.554345 6.346700 5.955813 1.091777 2.169844 7.252378 2.803233 5.288448 7.182981 8.112213 7.467281 6.468264 3.489324 3.878101 4.556101 4.793699 4.849726 3.876993 4.928261 7.034117 6.705554 6.670392 1.780200 0.000000 2.695932 7.434841 2.729345 6.722038 4.987932 5.290462 6.314273 4.155479 5.203690 5.771958 2.894033 5.630459 6.460662 7.096180 2.141734 1.092822 8.256087 2.166477 4.257768 6.394137 9.224429 8.738987 5.055443 3.470545 4.515622 4.050761 5.615757 4.922477 5.324415 6.080712 7.236935 6.407558 6.966837 3.062088 2.494106 0.000000 2.666610 7.720933 3.897450 6.114608 4.876113 4.794262 5.762530 4.530850 5.896226 5.645031 3.511705 5.189064 7.006915 7.096113 2.146334 1.095823 8.130181 2.172645 3.675821 5.878479 9.288928 9.020347 4.462335 2.767107 3.980248 4.392409 6.310507 5.909219 5.393050 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5.026837 4.417983 7.849482 7.274674 6.312105 2.762648 4.183880 10.061395 10.330454 0.000000 4.622484 9.485759 6.003981 7.940342 6.973130 7.048778 7.998102 6.880433 8.224306 7.367613 5.719960 7.255989 9.423001 8.856460 3.528462 2.868730 9.892977 2.205766 6.025812 8.117186 11.088189 10.814440 6.732187 1.089779 2.090150 6.927831 8.427648 8.286350 6.996135 7.088964 10.340221 9.454535 9.588061 3.131883 4.176118 3.837216 2.655475 9.901181 3.093449 2.545525 5.063742 9.057430 12.099565 11.510060 6.575861 0.000000 5.818089 10.059667 7.086003 9.242236 8.206345 8.812100 10.087420 8.208807 9.393149 8.187712 6.922494 8.688961 10.717362 9.590864 4.536149 4.491144 10.684231 3.506818 7.996915 10.004948 11.772215 11.379530 8.890534 2.112712 1.084205 8.528190 9.326760 9.492125 7.618994 7.828812 11.548606 10.961146 10.823814 3.851116 4.755325 5.467592 4.694367 10.796980 3.732293 4.118247 6.986502 10.850877 12.792656 11.976530 8.868407 2.430376 0.000000 5.319449 9.442348 6.041890 9.320963 7.880108 8.775194 10.166610 7.608864 8.592004 7.855325 6.164497 8.610142 10.028061 9.200382 3.891536 3.913771 10.422983 2.785095 7.961874 10.043765 11.369642 10.785209 8.936771 2.112423 1.086294 7.995420 8.465286 8.533916 7.107742 7.729698 10.746337 10.328703 10.277513 3.543937 3.715094 4.678397 4.530623 10.707711 2.461818 3.525976 6.891667 10.901082 12.428635 11.254360 8.943909 3.070015 1.848735 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2807835 0.1384238 0.1105988 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= 1.39D-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= 697 697 697 697 697 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1165.25920739152 -1165.25920739159 -0.000000000064 -1165.25920739 2 1.160499680973e+03 -7.254041363520e+03 2.659390263062e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323590392 LenY= 11323081310 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 5.0679 244.64 0.0096 0.000 92 93 0.68717 -1165.07296371 2 Singlet-A 5.2384 236.68 0.0143 0.000 90 94 -0.18246 91 93 0.11832 92 94 0.63840 3 Singlet-A 5.2752 235.03 0.0438 0.000 91 93 0.64532 91 94 0.12220 91 104 0.10385 92 94 -0.13723 4 Singlet-A 5.3820 230.37 0.0009 0.000 90 94 -0.10888 91 93 -0.13959 91 94 0.66439 5 Singlet-A 5.4455 227.68 0.0020 0.000 84 94 0.22423 90 93 -0.21512 90 94 0.52813 90 96 0.10322 91 94 0.16021 92 94 0.21246 6 Singlet-A 5.6899 217.90 0.0196 0.000 85 93 0.21018 87 93 -0.10574 88 93 0.50038 88 94 0.11545 90 93 -0.27085 90 94 -0.11586 91 93 0.11918 92 96 -0.10408 7 Singlet-A 5.7359 216.16 0.1236 0.000 87 93 0.16736 88 93 0.38492 90 93 0.37328 90 94 0.14389 92 95 -0.16253 92 96 0.27689 92 98 0.11667 8 Singlet-A 5.7878 214.22 0.0039 0.000 92 95 0.63336 92 96 0.20489 92 97 -0.11326 92 98 0.16798 9 Singlet-A 5.7915 214.08 0.0877 0.000 87 93 -0.19566 88 93 -0.17684 90 93 -0.16527 92 95 -0.23429 92 96 0.28466 92 97 -0.25378 92 98 0.36135 10 Singlet-A 5.8214 212.98 0.1169 0.000 87 93 -0.12837 92 96 0.48935 92 97 0.28589 92 98 -0.33202 PT28563.500S Sat Jan 22 19:40:25 2022 GINC-ESTREMERA PAULAPLA 22-Jan-2022 0 Electronic spectrum pefurazoate CONF812 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1165.2592074 RMSD=2.579e-09 PG=C01 [X(C18H23N3O4)] 0 0.6584365991 -1.5789479582 0.4264543915 0 -3.9372615154 0.5075008816 -0.1248236258 0 0.0356196885 -1.2744375362 2.5744751398 0 -0.2894944211 1.7160507074 -2.4163912939 0 -0.5464156816 0.6285662255 -0.4330159656 0 1.4123467316 1.8939056433 -0.8909317253 0 3.1263671329 3.3065323287 -0.7687862175 0 -0.2837506706 0.5414187505 1.0066884975 0 -1.4342949287 1.079641822 1.8752214337 0 -1.7266275921 -0.072709589 -0.9822076567 0 0.1314425728 -0.8715047773 1.4421262439 0 0.1297243494 1.4166742492 -1.3148740276 0 -1.7316688201 2.553312322 1.5959903435 0 -2.9729664139 0.7460697231 -1.0718792331 0 1.1705841492 -2.9044037954 0.7387758044 0 2.5849087985 -2.8209643692 1.2969368704 0 -3.3843076785 1.7399931129 -1.9056031272 0 3.1702478375 -4.2152421234 1.5934820932 0 2.469970437 1.1881810145 -0.3214214549 0 1.8870287405 3.1602705561 -1.1563115194 0 -4.6796845484 2.1478787998 -1.4464168553 0 -4.964782809 1.3703557979 -0.3689649992 0 3.5035228838 2.0787082957 -0.2577557615 0 3.3631248174 -5.0507063056 0.357653762 0 2.7833738154 -6.2258699379 0.124291397 0 0.5897102457 1.161433011 1.2162088222 0 -2.3301448812 0.4744565302 1.724078681 0 -1.136235295 0.9368066873 2.9156576894 0 -1.9147645985 -0.9451913618 -0.3557231913 0 -1.4521311043 -0.4262131953 -1.9757030712 0 -2.5240059917 2.9135468842 2.2556466407 0 -0.8463328527 3.1743473716 1.7661780989 0 -2.0610375586 2.7096662792 0.5664099614 0 1.1416922351 -3.4378113411 -0.2101204037 0 0.4958689406 -3.3877976541 1.4480483342 0 2.5670652669 -2.2296655295 2.2157982231 0 3.2224615531 -2.2958776086 0.5767716892 0 -2.8113342787 2.1333111024 -2.7286545021 0 2.5266573342 -4.7422849123 2.3063909044 0 4.1387874348 -4.0773236467 2.0880193061 0 2.382010632 0.1453930024 -0.0722068675 0 1.262406905 3.904160772 -1.6248621389 0 -5.3117069633 2.9145664465 -1.8656356499 0 -5.8097666552 1.298119957 0.2947927464 0 4.5011268477 1.9078319525 0.11589054 0 4.0313715409 -4.6313673932 -0.3941566369 0 2.9658540251 -6.7795884943 -0.7898185478 0 2.109552242 -6.6794511479 0.8455837227 Gaussian 16 22-Jan-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 138 C1[X(C18H23N3O4)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=checkguess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 322.2102999999998 AuxInfo=1/0/N:25,13,24,9,18,16,21,17,23,19,15,22,10,20,14,8,11,12,7,6,5,3,4,2,1/CRV:1.3,3.3,7.3,8.3,9.3,10.3,12.3,14.3,15.3,17.3,18.3,19.2,22.1,23.1/rA:48OOO1O1NNN2CCCC3C3CC3CCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s8;s5;s1s3s8;s4s5s6;s9;s2s10;s1;s15;s14;s16;s6;s6s7;s17;s2s21;s7s19;s18;s24;s8;s9;s9;s10;s10;s13;s13;s13;s15;s15;s16;s16;s17;s18;s18;s19;s20;s21;s22;s23;s24;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/pefurazoate/gas/CONF812/opt-b #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point pefurazoate CONF812 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1332 A 1182 A 1182 1703 1332 92 92 2268.9485714048 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 -0.0563593109 0.000000 5.077166 0.000000 2.257127 5.123017 0.000000 4.453915 4.474157 5.827304 0.000000 2.657720 3.406974 3.606271 2.276490 0.000000 3.790066 5.579189 4.893140 2.292362 2.376451 0.000000 5.602428 7.625229 6.458746 4.112462 4.557804 2.224477 0.000000 2.391724 3.824868 2.420183 3.619015 1.466062 2.882174 4.735722 0.000000 3.680564 3.254592 2.862044 4.487040 2.513913 4.051913 5.722714 1.538761 0.000000 3.153033 2.441035 4.147247 2.705901 1.478614 3.705276 5.917464 2.532737 3.094879 0.000000 1.345284 4.572892 1.205716 4.664846 2.495168 3.838147 5.595865 1.535690 2.538913 3.157197 0.000000 3.505070 4.333958 4.730536 1.216023 1.362334 1.432689 3.584640 2.515291 3.568817 2.403117 3.582850 0.000000 4.914875 3.465716 4.328095 4.345121 3.037489 4.062565 5.455275 2.547834 1.529087 3.680098 3.901824 3.637288 0.000000 4.564844 1.372477 5.141006 3.154298 2.511992 4.536655 6.621911 3.405027 3.341285 1.493921 4.309771 3.183622 3.453183 0.000000 1.454879 6.202982 2.704575 5.782345 4.099154 5.073280 6.683828 3.749741 4.893825 4.401603 2.388974 4.896180 6.240557 5.811492 0.000000 2.451865 7.459141 3.243875 6.529587 4.969627 5.328383 6.488960 4.429342 5.630554 5.597924 3.137032 5.550412 6.899647 7.016053 1.522767 0.000000 5.726923 2.235167 6.391697 3.136773 3.384880 4.905216 6.792296 4.419443 4.305026 2.624205 5.512505 3.577977 3.956496 1.360949 7.022122 8.166403 0.000000 3.823767 8.704801 4.408693 7.951675 6.432943 6.825263 7.884119 5.907644 7.022605 6.911884 4.520821 7.030064 8.357160 8.334137 2.539188 1.540964 9.522112 0.000000 3.390867 6.446286 4.514064 3.504596 3.069887 1.393182 2.262389 3.124925 4.481106 4.431469 3.580659 2.552628 4.815997 5.512187 4.422858 4.324990 6.089885 5.775312 0.000000 5.145365 6.482554 6.083841 2.900142 3.585294 1.378198 1.306724 4.031034 4.954836 4.851905 5.107756 2.480603 4.586778 5.427250 6.394132 6.502356 5.510500 7.975350 2.219459 0.000000 6.774395 2.233526 7.079118 4.516757 4.518761 6.122574 7.920613 5.284191 4.765183 3.723849 6.372386 4.866454 4.255751 2.240141 8.032825 9.218986 1.433605 10.552333 7.300973 6.650626 0.000000 6.399350 1.363790 6.376739 5.115641 4.480661 6.419839 8.329186 4.948901 4.193475 3.597798 5.854699 5.181785 3.964021 2.202534 7.559325 8.794330 2.235126 10.061254 7.437137 7.125379 1.358943 0.000000 4.684134 7.606026 5.593878 4.379293 4.305303 2.192734 1.382371 4.278495 5.470811 5.701570 4.792106 3.596985 5.573944 6.662104 5.591698 5.221850 7.090299 6.569016 1.365768 2.142483 8.269376 8.498608 0.000000 4.401497 9.188150 5.499708 8.174714 6.940015 7.320665 8.436134 6.707668 7.930915 7.244395 5.393104 7.421539 9.236422 8.705873 3.091780 2.541579 9.836858 1.504152 6.338973 8.478861 10.943541 10.540970 7.157303 0.000000 5.118647 9.516684 6.170108 8.886602 7.640771 8.297057 9.580288 7.482117 8.615392 7.708815 6.118713 8.217149 9.981260 9.119990 3.743103 3.606642 10.276952 2.520083 7.434046 9.515409 11.326254 10.861854 8.344495 1.331007 0.000000 2.852740 4.766494 2.843478 3.778410 2.072359 2.377664 3.869920 1.091444 2.130161 3.423677 2.096159 2.585172 2.733196 4.254473 4.134778 4.454977 5.086576 5.975797 2.429074 3.362624 5.985747 5.780036 3.391794 6.857085 7.783103 0.000000 3.851223 2.449971 3.062458 4.780094 2.803301 4.781146 6.633894 2.169530 1.091623 2.826236 2.819667 4.021687 2.167077 2.881731 4.964134 5.932959 3.985904 7.229429 5.266363 5.770164 4.286341 3.482066 6.366551 8.050333 8.579147 3.042273 0.000000 3.968123 4.156270 2.525718 5.454809 3.414164 4.679897 6.112324 2.127728 1.091673 4.069526 2.654862 4.441883 2.170058 4.394361 4.981479 5.530643 5.379916 6.843797 4.852483 5.537585 5.748950 5.063051 5.736013 7.914413 8.628963 2.432585 1.749014 0.000000 2.763117 2.500824 3.535317 3.737655 2.086879 4.406426 6.607631 2.593527 3.050887 1.090460 2.724822 3.267769 4.010267 2.119678 3.815209 5.147511 3.431020 6.352164 4.876306 5.652379 4.289694 3.829431 6.205756 6.724602 7.084383 3.630596 2.552159 3.853564 0.000000 3.399067 3.236271 4.861791 2.476939 2.076719 3.842514 6.029319 3.346055 4.134917 1.089654 3.793092 2.516981 4.659690 2.122283 4.515358 5.722123 2.903562 6.961480 4.552559 4.968325 4.162114 4.260046 5.812442 7.072283 7.482346 4.108289 3.907749 5.087536 1.762868 0.000000 5.801413 3.667831 4.918592 5.315541 4.044862 5.141546 6.420930 3.493656 2.166887 4.476298 4.694661 4.693776 1.092114 3.996492 7.056872 7.739816 4.408327 9.147821 5.878603 5.582075 4.351835 3.902232 6.583711 10.084147 10.781461 3.720963 2.503859 2.503802 4.698967 5.496111 0.000000 5.162655 4.499089 4.606829 4.464368 3.377485 3.715023 4.714431 2.797434 2.178390 4.344183 4.174922 3.678992 1.094746 4.298101 6.486503 6.923682 4.688354 8.412418 4.393267 4.001551 5.105780 4.977434 4.921177 9.346389 10.209537 2.533083 3.081052 2.532180 4.755482 5.228069 1.766970 0.000000 5.080092 2.974484 4.929643 3.608703 2.761143 3.854051 5.389635 2.837938 2.182378 3.201822 4.289363 3.163937 1.092230 2.715017 6.480036 7.259915 2.966843 8.739312 4.861399 4.331055 3.350282 3.331729 5.660538 9.470401 10.173868 3.137790 2.531556 3.085005 3.772229 4.082505 1.763357 1.769429 0.000000 2.023397 6.431838 3.695613 5.786037 4.408494 5.381818 7.052462 4.398498 5.602834 4.488573 3.215035 5.080412 6.885623 5.931096 1.088927 2.175913 7.083008 2.823547 4.814199 6.707122 8.161911 7.773850 6.001042 2.803312 3.252725 4.846870 5.576793 5.839240 3.946680 4.349129 7.736737 7.181827 6.975096 0.000000 2.083751 6.107366 2.438638 6.449803 4.555869 5.848688 7.526482 4.030055 4.885287 4.672841 2.542552 5.554345 6.346700 5.955813 1.091777 2.169844 7.252378 2.803233 5.288448 7.182981 8.112213 7.467281 6.468264 3.489324 3.878101 4.556101 4.793699 4.849726 3.876993 4.928261 7.034117 6.705554 6.670392 1.780200 0.000000 2.695932 7.434841 2.729345 6.722038 4.987932 5.290462 6.314273 4.155479 5.203690 5.771958 2.894033 5.630459 6.460662 7.096180 2.141734 1.092822 8.256087 2.166477 4.257768 6.394137 9.224429 8.738987 5.055443 3.470545 4.515622 4.050761 5.615757 4.922477 5.324415 6.080712 7.236935 6.407558 6.966837 3.062088 2.494106 0.000000 2.666610 7.720933 3.897450 6.114608 4.876113 4.794262 5.762530 4.530850 5.896226 5.645031 3.511705 5.189064 7.006915 7.096113 2.146334 1.095823 8.130181 2.172645 3.675821 5.878479 9.288928 9.020347 4.462335 2.767107 3.980248 4.392409 6.310507 5.909219 5.393050 5.644696 7.935907 6.920487 7.278114 2.500562 3.063612 1.766447 0.000000 5.981211 3.269695 6.916725 2.575129 3.558661 4.612377 6.361905 4.782843 4.919566 3.015492 5.923197 3.340983 4.477123 2.166903 7.297761 8.358808 1.077224 9.734697 5.880495 5.059795 2.266071 3.284445 6.781279 9.962899 10.455428 5.298452 4.776000 6.007981 3.988962 2.994250 5.053176 5.014829 3.428204 7.280580 7.672358 8.509428 8.182313 0.000000 4.126877 8.674866 4.278213 8.482068 6.767139 7.450073 8.637119 6.124144 7.054777 7.121113 4.633244 7.536022 8.477249 8.472344 2.770227 2.171143 9.731409 1.095546 6.486836 8.651579 10.653135 10.032127 7.352215 2.142983 2.651129 6.308260 7.151364 6.785283 6.421137 7.266055 9.171888 8.622178 8.922223 3.154776 2.587564 2.514577 3.075814 10.055827 0.000000 4.595163 9.546720 4.992874 8.571032 7.102967 7.208551 7.981708 6.485438 7.595974 7.737333 5.172356 7.605017 8.869593 9.155715 3.465030 2.149137 10.314415 1.096201 6.026267 8.244930 11.358294 10.889856 6.618380 2.131500 3.210860 6.387533 7.918222 7.324777 7.240692 7.816829 9.658840 8.805779 9.317530 3.830535 3.762428 2.429090 2.509397 10.491736 1.757505 0.000000 2.488518 6.329857 3.811351 3.885757 2.989870 2.160522 3.321459 2.902953 4.385144 4.213856 2.896954 2.869350 5.050081 5.480505 3.380312 3.273377 6.257357 4.734023 1.075756 3.241879 7.467660 7.454125 2.242750 5.305357 6.386916 2.429957 5.053646 4.683132 4.442075 4.318643 6.095127 4.793373 5.169527 3.794307 4.283940 3.303046 2.662205 6.162740 5.437651 5.058080 0.000000 5.885334 6.389363 6.779183 2.796916 3.927067 2.145288 2.136439 4.541332 5.244110 5.016257 5.787269 2.750755 4.600345 5.312035 7.207757 7.450720 5.133653 8.939927 3.245568 1.078455 6.198776 6.839250 3.197477 9.409199 10.391843 4.005841 5.990384 5.930851 5.934758 5.122884 5.511496 4.059380 4.156173 7.478009 7.950033 7.353681 6.865092 4.577077 9.581968 9.260839 4.218126 0.000000 7.815879 3.273147 8.115186 5.192532 5.475965 6.870567 8.518087 6.257989 5.691686 4.749427 7.409690 5.670643 4.992998 3.286660 9.091945 10.259372 2.257452 11.607895 8.119083 7.237769 1.078428 2.178294 8.999567 11.985045 12.370842 6.884618 5.265919 6.648824 5.358804 5.105805 4.975565 5.761694 4.064933 9.205422 9.188484 10.256524 10.293013 2.758084 11.724894 12.402813 8.371260 6.652537 0.000000 7.080431 2.075435 6.781117 6.164300 5.355452 7.343012 9.220597 5.622832 4.657278 4.492430 6.428189 6.154887 4.460886 3.196871 8.159879 9.404346 3.304519 10.617176 8.303364 8.050712 2.242986 1.076935 9.362264 11.155872 11.422852 6.466915 3.850850 5.370417 4.541658 5.207443 4.153405 5.506440 4.014873 8.426551 7.940331 9.290148 9.725095 4.339283 10.489470 11.449226 8.280621 7.777671 2.743795 0.000000 5.198110 8.557176 6.009345 5.422111 5.235982 3.248761 2.151506 5.055261 6.245829 6.626710 5.345817 4.625741 6.438562 7.656537 5.885415 5.237201 8.142155 6.437900 2.198803 3.165535 9.315886 9.493546 1.078899 7.055122 8.313113 4.131222 7.162898 6.368786 7.037459 6.727838 7.412322 5.737842 6.626304 6.322024 6.772033 5.026837 4.417983 7.849482 7.274674 6.312105 2.762648 4.183880 10.061395 10.330454 0.000000 4.622484 9.485759 6.003981 7.940342 6.973130 7.048778 7.998102 6.880433 8.224306 7.367613 5.719960 7.255989 9.423001 8.856460 3.528462 2.868730 9.892977 2.205766 6.025812 8.117186 11.088189 10.814440 6.732187 1.089779 2.090150 6.927831 8.427648 8.286350 6.996135 7.088964 10.340221 9.454535 9.588061 3.131883 4.176118 3.837216 2.655475 9.901181 3.093449 2.545525 5.063742 9.057430 12.099565 11.510060 6.575861 0.000000 5.818089 10.059667 7.086003 9.242236 8.206345 8.812100 10.087420 8.208807 9.393149 8.187712 6.922494 8.688961 10.717362 9.590864 4.536149 4.491144 10.684231 3.506818 7.996915 10.004948 11.772215 11.379530 8.890534 2.112712 1.084205 8.528190 9.326760 9.492125 7.618994 7.828812 11.548606 10.961146 10.823814 3.851116 4.755325 5.467592 4.694367 10.796980 3.732293 4.118247 6.986502 10.850877 12.792656 11.976530 8.868407 2.430376 0.000000 5.319449 9.442348 6.041890 9.320963 7.880108 8.775194 10.166610 7.608864 8.592004 7.855325 6.164497 8.610142 10.028061 9.200382 3.891536 3.913771 10.422983 2.785095 7.961874 10.043765 11.369642 10.785209 8.936771 2.112423 1.086294 7.995420 8.465286 8.533916 7.107742 7.729698 10.746337 10.328703 10.277513 3.543937 3.715094 4.678397 4.530623 10.707711 2.461818 3.525976 6.891667 10.901082 12.428635 11.254360 8.943909 3.070015 1.848735 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2807835 0.1384238 0.1105988 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= 1.19D-06 NBF= 1182 NBsUse= 1181 1.00D-06 EigRej= 9.37D-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= 1279 1279 1279 1279 1279 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1165.26546799564 -1165.33950088902 -0.074032893378 -1165.33944281822 0.000058070800 -1165.33980749591 -0.000364677689 -1165.33989089352 -0.000083397615 -1165.33989866890 -0.000007775375 -1165.33989932785 -0.000000658946 -1165.33989938008 -0.000000052239 -1165.33989938811 -0.000000008022 -1165.33989938877 -0.000000000665 -1165.33989938876 0.000000000009 -1165.33989939 11 1.160143007072e+03 -7.254135946348e+03 2.659760827793e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11321049424 LenY= 11319273868 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT19382.800S Sat Jan 22 20:20:54 2022 GINC-ESTREMERA PAULAPLA 22-Jan-2022 0 Single Point pefurazoate CONF812 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1165.3398994 RMSD=4.355e-09 Dipole=-0.6590189,-1.2904369,0.5249855 Quadrupole=5.5216484,0.5885492,-6.1101976,-13.4670106,2.7131172,4.5110128 PG=C01 [X(C18H23N3O4)] 0 0.6584365991 -1.5789479582 0.4264543915 0 -3.9372615154 0.5075008816 -0.1248236258 0 0.0356196885 -1.2744375362 2.5744751398 0 -0.2894944211 1.7160507074 -2.4163912939 0 -0.5464156816 0.6285662255 -0.4330159656 0 1.4123467316 1.8939056433 -0.8909317253 0 3.1263671329 3.3065323287 -0.7687862175 0 -0.2837506706 0.5414187505 1.0066884975 0 -1.4342949287 1.079641822 1.8752214337 0 -1.7266275921 -0.072709589 -0.9822076567 0 0.1314425728 -0.8715047773 1.4421262439 0 0.1297243494 1.4166742492 -1.3148740276 0 -1.7316688201 2.553312322 1.5959903435 0 -2.9729664139 0.7460697231 -1.0718792331 0 1.1705841492 -2.9044037954 0.7387758044 0 2.5849087985 -2.8209643692 1.2969368704 0 -3.3843076785 1.7399931129 -1.9056031272 0 3.1702478375 -4.2152421234 1.5934820932 0 2.469970437 1.1881810145 -0.3214214549 0 1.8870287405 3.1602705561 -1.1563115194 0 -4.6796845484 2.1478787998 -1.4464168553 0 -4.964782809 1.3703557979 -0.3689649992 0 3.5035228838 2.0787082957 -0.2577557615 0 3.3631248174 -5.0507063056 0.357653762 0 2.7833738154 -6.2258699379 0.124291397 0 0.5897102457 1.161433011 1.2162088222 0 -2.3301448812 0.4744565302 1.724078681 0 -1.136235295 0.9368066873 2.9156576894 0 -1.9147645985 -0.9451913618 -0.3557231913 0 -1.4521311043 -0.4262131953 -1.9757030712 0 -2.5240059917 2.9135468842 2.2556466407 0 -0.8463328527 3.1743473716 1.7661780989 0 -2.0610375586 2.7096662792 0.5664099614 0 1.1416922351 -3.4378113411 -0.2101204037 0 0.4958689406 -3.3877976541 1.4480483342 0 2.5670652669 -2.2296655295 2.2157982231 0 3.2224615531 -2.2958776086 0.5767716892 0 -2.8113342787 2.1333111024 -2.7286545021 0 2.5266573342 -4.7422849123 2.3063909044 0 4.1387874348 -4.0773236467 2.0880193061 0 2.382010632 0.1453930024 -0.0722068675 0 1.262406905 3.904160772 -1.6248621389 0 -5.3117069633 2.9145664465 -1.8656356499 0 -5.8097666552 1.298119957 0.2947927464 0 4.5011268477 1.9078319525 0.11589054 0 4.0313715409 -4.6313673932 -0.3941566369 0 2.9658540251 -6.7795884943 -0.7898185478 0 2.109552242 -6.6794511479 0.8455837227