Gaussian 16 GINC-ESTREMERA PAULAPLA Optimization pefurazoate CONF780 gas EM64L-G16RevC.01 21-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-3045872/Gau-13310.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-3045872/" chk=/home/paulapla/almacen/ADAMA/censo_results/pefurazoate/gas/CONF780/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 CONF780 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 1.3262 1.4333 1.3471 1.3443 1.1988 1.2039 1.4578 1.4598 1.3659 1.4153 1.3766 1.3706 1.2947 1.3696 1.5305 1.5297 1.0927 1.5209 1.0915 1.0907 1.4842 1.089 1.0916 1.0919 1.0906 1.0894 1.355 1.517 1.0901 1.0907 1.5215 1.0945 1.0919 1.4266 1.0776 1.4968 1.0952 1.0966 1.3578 1.0756 1.0779 1.3528 1.0771 1.0775 1.078 1.3267 1.0856 1.0813 1.0824 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 48 118.1872 107.5832 116.5487 123.633 116.7662 124.2747 128.523 106.4932 105.7541 113.0991 112.4214 107.6498 111.2603 106.491 105.3631 112.5295 111.2084 107.3759 110.5817 109.6702 105.1517 112.5111 108.0965 110.5238 110.65 108.4693 106.4207 124.8153 111.506 123.5845 124.8916 119.5883 115.5163 111.6059 112.5881 110.404 107.5938 107.2438 107.1477 117.398 109.9797 132.6221 112.6911 104.3425 109.7736 110.7244 111.0325 107.9823 113.7479 106.497 109.984 109.5258 110.5732 106.1577 106.2109 126.3386 127.4456 115.1998 110.5168 109.7454 107.7511 108.2633 104.8257 105.3191 122.0926 132.5879 111.7066 122.0245 126.2286 105.7305 127.597 126.6724 110.4951 116.605 132.8959 110.6932 121.5234 127.7829 126.8793 114.689 118.4305 121.0043 122.8884 116.1052 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 -0.5723 175.9958 -80.2547 159.5591 44.0572 179.8842 -0.2667 0.2869 179.6557 -60.9715 66.0729 -178.33 98.5874 -134.3683 -18.7712 -78.3183 159.1992 43.1023 120.6883 -1.7942 -117.891 -148.3079 32.4124 11.2102 -168.0695 34.6625 -146.0169 -134.3534 44.9672 -172.8796 7.3039 -1.8233 178.3601 171.9867 -5.8385 1.4378 -176.3874 -0.4095 177.3047 -0.8091 179.4359 -53.5652 71.1295 -174.3388 178.7806 -56.5246 58.0071 64.4712 -170.834 -56.3024 49.5354 -133.8468 177.5556 -5.8266 -67.4339 109.1839 -55.05 66.0734 -174.2268 179.9118 -58.9648 60.735 64.3979 -174.4787 -54.7788 -66.8817 113.311 54.1501 -125.6572 170.5336 -9.2737 0.1466 179.3791 179.9645 -0.803 -57.3064 -178.0452 67.3395 59.1346 -61.6042 -176.2195 179.0768 58.338 -56.2773 -176.2544 61.343 -53.7824 -57.2298 -179.6324 65.2423 59.4165 -62.9861 -178.1114 0.0277 -179.8101 -179.1936 0.9686 -0.1896 -179.8023 123.683 -55.9296 -123.4517 56.9356 1.6602 -178.604 -178.5509 1.1849 -0.1935 -179.4232 179.6463 0.4166 -179.5601 -0.1017 0.0397 179.4981 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2360.3324505682 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= 1.76D-06 NBF= 688 NBsUse= 688 1.00D-06 EigRej= -1.00D+00 NBFU= 688 Berny optimization. local minimum Step number 21 out of a maximum of 258 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00070 0.00319 0.00429 0.00479 0.00492 0.00529 0.00724 0.00782 0.00877 0.01213 0.01739 0.01750 0.01785 0.01851 0.02062 0.02209 0.02229 0.02299 0.02347 0.02441 0.02498 0.02566 0.02643 0.02934 0.03058 0.03061 0.03228 0.03484 0.03573 0.03701 0.03831 0.04107 0.04598 0.04846 0.04924 0.05019 0.05190 0.05358 0.05486 0.05520 0.05620 0.05792 0.06204 0.06284 0.06954 0.07443 0.08376 0.08563 0.10045 0.10179 0.11725 0.12279 0.12312 0.13253 0.13477 0.13888 0.15332 0.15959 0.15980 0.15995 0.15998 0.16000 0.16001 0.16001 0.16005 0.16042 0.16067 0.16270 0.19630 0.20881 0.21662 0.21988 0.22036 0.22212 0.22439 0.22792 0.23268 0.23650 0.23902 0.24089 0.24445 0.24981 0.25166 0.25444 0.25913 0.27657 0.28778 0.29585 0.30154 0.30339 0.30509 0.30925 0.33089 0.33409 0.34052 0.34290 0.34317 0.34516 0.34542 0.34596 0.34637 0.34653 0.34730 0.34752 0.34774 0.34874 0.34886 0.34927 0.35031 0.35316 0.35742 0.35831 0.36258 0.36295 0.36305 0.36347 0.36409 0.36537 0.37731 0.38984 0.39572 0.42449 0.44795 0.46938 0.47022 0.47115 0.49276 0.50158 0.51726 0.53635 0.54640 0.55512 0.59894 0.60485 0.64121 0.73670 1.02948 1.07272 -7.03402746e-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 2.53297 2.75348 2.58433 2.57349 2.27902 2.29285 2.78631 2.79266 2.59772 2.70013 2.62419 2.61574 2.46808 2.61764 2.90603 2.90570 2.06242 2.89019 2.06558 2.06305 2.81014 2.05702 2.06385 2.06846 2.06578 2.06399 2.57235 2.87596 2.06091 2.06006 2.89107 2.07154 2.06532 2.70995 2.03759 2.84341 2.07148 2.07714 2.57896 2.03325 2.03553 2.56822 2.03759 2.03541 2.03811 2.51672 2.05669 2.04870 2.04956 2.04575 1.87118 2.04924 2.14653 2.02468 2.17089 2.24096 1.85888 1.84566 1.97209 1.98083 1.86395 1.93950 1.87169 1.82440 1.96110 1.92201 1.86814 1.93773 1.93061 1.83914 1.96685 1.86359 1.92905 1.92566 1.90430 1.87187 2.17540 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0.00002 0.00001 0.00001 0.00001 -0.00007 -0.00007 -0.00007 0.00002 0.00005 0.00004 0.00011 0.00013 0.00012 0.00014 0.00008 0.00006 0.00001 -0.00012 -0.00006 -0.00022 -0.00017 -0.00004 -0.00007 0.00005 0.00002 0.00006 0.00009 -0.00003 -0.00000 -0.00000 -0.00003 0.00003 0.00002 0.00014 0.00011 0.00012 0.00012 0.00009 0.00011 0.00013 0.00010 0.00012 0.00009 0.00003 0.00009 0.00003 0.00008 0.00002 0.00001 -0.00001 -0.00000 0.00004 0.00002 0.00003 0.00001 -0.00001 -0.00000 -0.00009 -0.00003 -0.00011 -0.00006 -0.00011 -0.00005 0.00003 0.00007 -0.00003 0.00001 -0.00018 -0.00020 -0.00018 -0.00016 -0.00018 -0.00016 -0.00017 -0.00018 -0.00016 0.00008 0.00010 0.00008 0.00010 0.00012 0.00009 0.00009 0.00011 0.00008 -0.00000 -0.00005 -0.00004 -0.00009 0.00006 0.00006 0.00005 0.00006 0.00007 0.00007 -0.00005 -0.00003 -0.00002 0.00000 -0.00003 0.00000 0.00002 0.00005 -0.00000 -0.00000 -0.00001 -0.00001 2.53297 2.75347 2.58433 2.57349 2.27903 2.29285 2.78630 2.79264 2.59774 2.70011 2.62419 2.61574 2.46808 2.61765 2.90604 2.90570 2.06242 2.89019 2.06558 2.06305 2.81013 2.05702 2.06385 2.06846 2.06578 2.06398 2.57235 2.87597 2.06091 2.06006 2.89106 2.07154 2.06532 2.70994 2.03759 2.84341 2.07147 2.07714 2.57894 2.03325 2.03552 2.56821 2.03759 2.03541 2.03811 2.51671 2.05668 2.04870 2.04956 2.04574 1.87118 2.04925 2.14648 2.02469 2.17087 2.24098 1.85889 1.84566 1.97209 1.98085 1.86395 1.93949 1.87169 1.82440 1.96107 1.92201 1.86815 1.93772 1.93063 1.83916 1.96684 1.86358 1.92907 1.92565 1.90431 1.87187 2.17538 1.94823 2.15742 2.18043 2.08998 2.01246 1.93895 1.95451 1.93082 1.87636 1.87990 1.88028 2.03695 1.91614 2.32998 1.95539 1.80677 1.89014 1.95031 1.94802 1.90715 1.97851 1.86606 1.90270 1.91908 1.92943 1.86356 1.85978 2.19995 2.22321 2.02057 1.91677 1.91335 1.88097 1.89171 1.83070 1.84073 2.11410 2.32832 1.94715 2.11574 2.21997 1.85041 2.22470 2.20808 1.92727 2.02488 2.33097 1.93179 2.11805 2.23333 2.21575 1.99698 2.07043 2.11190 2.14020 2.03107 0.01363 3.08679 -1.39471 2.78438 0.76128 3.12291 -0.00444 0.00394 3.13435 -0.98555 1.24299 -3.03928 1.76748 -2.28715 -0.28625 -1.20437 2.96188 0.93147 2.29863 0.18169 -1.84872 -2.56476 0.60418 0.19330 -2.92094 0.57664 -2.59078 -2.37277 0.74299 -3.01618 0.11780 -0.03135 3.10264 3.00184 -0.11407 0.02540 -3.09051 -0.00822 3.10580 -0.01269 3.13288 -0.96764 1.20222 -3.09031 3.06551 -1.04782 0.94284 1.08155 -3.03178 -1.04113 0.75861 -2.45059 3.00396 -0.20524 -1.26575 1.80824 -1.00311 1.09528 -3.09013 3.11894 -1.06586 1.03192 1.08351 -3.10128 -1.00350 -1.28107 1.84204 0.80016 -2.35991 2.85241 -0.30766 0.00323 3.12231 -3.12081 -0.00173 -1.00272 -3.12030 1.15435 1.01585 -1.10173 -3.11026 -3.12583 1.03978 -0.96876 -3.08596 1.06274 -0.93992 -0.99843 -3.13291 1.14761 1.05487 -1.07962 -3.08228 -0.00079 -3.13974 -3.11948 0.02475 -0.00187 -3.13514 2.15150 -0.98177 -2.15926 0.99065 0.02778 -3.11812 -3.10485 0.03244 -0.00195 -3.12968 3.13704 0.00931 -3.13552 0.00138 -0.00256 3.13434 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000003 0.000646 0.000152 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.927328e-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 1.3404 1.4571 1.3676 1.3618 1.206 1.2133 1.4745 1.4778 1.3747 1.4288 1.3887 1.3842 1.3061 1.3852 1.5378 1.5376 1.0914 1.5294 1.0931 1.0917 1.4871 1.0885 1.0921 1.0946 1.0932 1.0922 1.3612 1.5219 1.0906 1.0901 1.5299 1.0962 1.0929 1.434 1.0782 1.5047 1.0962 1.0992 1.3647 1.0759 1.0772 1.359 1.0782 1.0771 1.0785 1.3318 1.0884 1.0841 1.0846 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 48 117.2129 107.2106 117.4128 122.987 116.0059 124.3828 128.3975 106.5061 105.7485 112.9927 113.4929 106.7966 111.1253 107.2402 104.5303 112.3629 110.1232 107.0368 111.0235 110.6158 105.3751 112.6924 106.7761 110.5262 110.3321 109.1086 107.2501 124.6412 111.6234 123.6123 124.9284 119.7468 115.3065 111.0945 111.9862 110.6276 107.5073 107.7095 107.7317 116.709 109.7867 133.4975 112.036 103.5194 108.2956 111.7436 111.6165 109.2707 113.3579 106.9181 109.0178 109.9552 110.5484 106.7742 106.5574 126.0479 127.3805 115.7714 109.822 109.627 107.7722 108.3863 104.8902 105.4663 121.1293 133.4025 111.5635 121.224 127.1937 106.0203 127.4657 126.5138 110.4243 116.0164 133.5551 110.6831 121.3554 127.961 126.9537 114.4185 118.6262 121.0031 122.6247 116.3717 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0.7816 176.864 -79.9095 159.536 43.623 178.9292 -0.2519 0.2232 179.5838 -56.4684 71.2179 -174.139 101.2736 -131.0401 -16.397 -69.0066 169.7005 53.3672 131.6956 10.4026 -105.9307 -146.958 34.6124 11.0716 -167.3579 33.0458 -148.4372 -135.9374 42.5796 -172.8119 6.7536 -1.7986 177.7669 171.9894 -6.5406 1.4569 -177.073 -0.4707 177.9512 -0.7289 179.5 -55.4494 68.8759 -177.0691 175.6341 -60.0406 54.0144 61.9608 -173.7139 -59.6589 43.46 -140.4102 172.1091 -11.7611 -72.5267 103.6031 -57.4747 62.7552 -177.051 178.6996 -61.0705 59.1232 62.0802 -177.6899 -57.4962 -73.3952 105.5425 45.8523 -135.2099 163.4374 -17.6249 0.1836 178.8915 -178.808 -0.1 -57.4414 -178.7688 66.1496 58.2133 -63.1141 -178.1958 -179.0873 59.5853 -55.4964 -176.8171 60.8849 -53.8579 -57.2111 -179.5091 65.7481 60.4343 -61.8637 -176.6065 -0.0452 -179.8914 -178.7305 1.4233 -0.1103 -179.6339 123.2688 -56.2548 -123.7205 56.756 1.5945 -178.6535 -177.8936 1.8584 -0.1102 -179.3173 179.7379 0.5308 -179.6519 0.0793 -0.1461 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0588589872 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 322.2102999999998 AuxInfo=1/0/N:25,13,24,9,18,16,21,17,23,19,15,22,10,20,14,8,11,12,7,6,5,3,4,2,1/CRV:1.3,3.3,7.3,8.3,9.3,10.3,12.3,14.3,15.3,17.3,18.3,19.2,22.1,23.1/rA:48OOO1O1NNN2CCCC3C3CC3CCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s8;s5;s1s3s8;s4s5s6;s9;s2s10;s1;s15;s14;s16;s6;s6s7;s17;s2s21;s7s19;s18;s24;s8;s9;s9;s10;s10;s13;s13;s13;s15;s15;s16;s16;s17;s18;s18;s19;s20;s21;s22;s23;s24;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.175529 0.000000 2.238552 4.441412 0.000000 4.780156 4.004322 5.774915 0.000000 2.791951 3.012342 3.497691 2.279542 0.000000 3.831830 4.585272 5.071619 2.266057 2.352432 0.000000 4.401699 5.945470 5.903865 4.377136 4.220708 2.206252 0.000000 2.363537 3.908203 2.409528 3.560727 1.457759 2.869095 4.245058 0.000000 3.699030 4.986996 2.783530 4.249434 2.493608 3.925448 5.402896 1.530492 0.000000 3.436482 2.420263 3.821794 2.739294 1.459826 3.676972 5.604587 2.481628 3.041527 0.000000 1.326195 3.666995 1.198752 4.730296 2.483188 3.943594 4.849367 1.529728 2.525938 3.076220 0.000000 3.719258 3.678229 4.744829 1.203928 1.365866 1.415258 3.573349 2.489233 3.417002 2.406785 3.656401 0.000000 4.898484 5.781626 4.294016 3.883353 2.957010 3.832776 5.500746 2.537544 1.520854 3.544075 3.889476 3.337357 0.000000 3.051952 1.347118 3.635982 3.881346 2.448061 4.551862 6.155263 3.168096 3.946844 1.484195 3.025163 3.472802 4.806353 0.000000 1.433316 3.770378 2.702117 6.121178 4.178379 5.161523 5.380617 3.712555 4.893435 4.600380 2.368321 5.106023 6.211624 3.839505 0.000000 2.456288 5.248795 3.216194 7.129612 5.188264 5.766705 5.482548 4.418757 5.482806 5.849066 3.125258 6.014819 6.795879 5.268601 1.517026 0.000000 3.429250 2.213197 3.457803 5.200203 3.555658 5.737258 7.195035 3.861702 4.408772 2.600508 3.281289 4.730582 5.492575 1.355027 3.804733 5.216024 0.000000 2.982500 5.797941 4.203695 7.041196 5.404195 5.328448 4.501509 4.714314 5.912140 6.345912 3.797066 5.916769 7.010713 5.981811 2.544642 1.521459 6.226284 0.000000 5.138141 5.881879 6.260095 2.861292 3.586228 1.376607 2.243557 4.005536 4.787163 4.847303 5.188677 2.468271 4.318195 5.853905 6.437333 6.888592 7.063994 6.259992 0.000000 3.305168 4.702569 4.879107 3.466163 2.993812 1.370590 1.294747 3.144266 4.445391 4.349985 3.749922 2.509526 4.707574 4.861339 4.433675 4.818878 5.911946 4.148060 2.201108 0.000000 3.758334 2.216011 4.251339 5.995793 4.505853 6.421367 7.622998 4.870748 5.653847 3.697244 4.049557 5.542676 6.777932 2.224966 3.693562 5.149537 1.426561 6.188133 7.779017 6.380245 0.000000 3.589655 1.344278 4.744145 5.347202 4.198125 5.774643 6.892154 4.839531 5.884077 3.562415 4.206805 4.972778 6.861611 2.171617 3.666630 5.165144 2.216228 5.918373 7.098363 5.688530 1.352831 0.000000 5.372978 6.564547 6.654226 4.086898 4.487587 2.173998 1.369575 4.659290 5.568350 5.848548 5.601459 3.540449 5.284037 6.668770 6.508985 6.704141 7.813316 5.806801 1.357787 2.124857 8.392215 7.662475 0.000000 4.404523 7.292901 5.256695 8.336964 6.734985 6.449569 5.275443 5.902758 6.944969 7.745334 5.035328 7.192368 8.001110 7.436082 3.897033 2.548446 7.618591 1.496816 7.200409 5.219755 7.580489 7.374150 6.547061 0.000000 5.167096 8.115948 5.568664 9.387061 7.614480 7.561380 6.506540 6.639312 7.506205 8.531718 5.625011 8.216169 8.659126 8.149300 4.464337 2.957676 8.138183 2.526666 8.340773 6.401441 8.087241 8.069600 7.735089 1.326685 0.000000 2.636229 4.616091 2.993490 3.734788 2.070020 2.375345 3.368603 1.092702 2.117984 3.386614 2.102324 2.571991 2.770458 4.092576 3.957474 4.364275 4.852895 4.322679 3.351298 2.454231 5.735516 5.562736 3.796142 5.380208 6.205077 0.000000 3.983848 4.831184 2.741998 4.656396 2.861344 4.731700 6.329696 2.177748 1.091542 2.864300 2.760114 3.969158 2.161397 3.614338 5.038645 5.783335 3.831394 6.447736 5.681540 5.273827 5.176320 5.610752 6.536516 7.537848 8.008720 3.039110 0.000000 3.950668 5.780068 2.649358 5.212193 3.399276 4.529938 5.645687 2.128143 1.090674 4.045714 2.712172 4.287265 2.149246 4.771673 4.977512 5.281616 5.057979 5.715406 5.305479 4.830139 6.234746 6.555199 5.889764 6.562788 6.984561 2.379989 1.733025 0.000000 4.330007 2.689268 4.906391 2.237663 2.074766 3.818662 5.878855 3.361044 3.857801 1.089010 4.109396 2.420500 3.998795 2.128094 5.492813 6.774071 3.313302 7.159063 4.830740 4.684484 4.255704 3.919249 5.949769 8.576987 9.441640 4.121687 3.720645 4.918562 0.000000 3.989265 3.308668 3.740023 3.418133 2.107125 4.357731 6.314526 2.649410 2.621475 1.091572 3.282517 3.120689 3.108979 2.102583 5.105931 6.273583 2.752744 6.897738 5.429348 5.098381 4.082245 4.269586 6.479881 8.230004 8.901512 3.655910 2.135978 3.628769 1.746297 0.000000 5.053359 6.216547 4.730844 3.875327 3.224442 3.364876 4.800661 2.771564 2.174431 4.149902 4.193897 3.264326 1.091888 5.411045 6.397353 6.827342 6.214343 6.807382 3.586461 4.215612 7.405991 7.345456 4.451055 7.698939 8.429557 2.563236 3.077351 2.535461 4.540551 3.946145 0.000000 5.147507 5.407931 4.815179 3.165237 2.728539 3.725206 5.679180 2.870442 2.185556 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1.075949 3.243363 8.411599 7.867085 2.244556 7.991856 9.102970 3.986441 5.980110 5.776273 4.914996 5.466297 3.778819 4.096291 5.308371 7.424593 7.967101 8.772629 7.810552 7.860219 6.066118 7.212624 0.000000 2.272149 4.188989 4.109486 3.893965 2.864102 2.149897 2.137032 2.917250 4.413393 4.104369 3.004818 2.839380 5.047490 4.365112 3.298571 3.707377 5.269611 3.143555 3.245446 1.077154 5.643789 5.028120 3.200597 4.370667 5.525714 2.486415 5.062903 4.773955 4.488052 4.931219 4.802592 5.120023 6.104325 3.365841 4.223963 4.678732 4.119710 5.868937 2.304625 3.140262 4.215967 0.000000 4.512683 3.274372 4.561299 7.251863 5.523499 7.538926 8.636020 5.609895 6.114698 4.743371 4.646550 6.706378 7.381894 3.287543 4.205172 5.524063 2.258368 6.748039 8.921475 7.408850 1.078245 2.180242 9.483995 8.061650 8.413173 6.529720 5.448334 6.501708 5.332482 5.047349 8.120706 7.312500 7.927863 4.233954 3.364062 5.622006 5.764476 2.744621 6.929789 6.770558 9.445787 6.512018 0.000000 4.114904 2.074005 5.419051 6.194303 5.039022 6.482840 7.388537 5.626751 6.662014 4.481048 4.897586 5.793170 7.712215 3.191401 3.940748 5.376929 3.300871 6.093727 7.801426 6.244934 2.241518 1.077092 8.258075 7.526019 8.230155 6.326672 6.325699 7.256976 4.659345 5.282214 8.227750 7.432171 8.531074 3.321164 3.757300 5.552921 6.044803 4.332266 6.231088 5.701837 8.383614 5.365966 2.744146 0.000000 6.321597 7.855328 7.535020 5.031622 5.579808 3.246917 2.153309 5.703300 6.602599 6.943825 6.558240 4.590136 6.268898 7.856388 7.378546 7.346177 8.948876 6.268379 2.199198 3.168252 9.599273 8.953806 1.078523 6.717036 7.869306 4.778630 7.580828 6.876644 6.965911 7.499528 5.399393 6.296972 7.153850 7.483407 8.309844 8.310940 7.513125 9.379812 5.268945 6.322434 2.768432 4.186396 10.548187 9.282458 0.000000 5.053568 7.863642 6.063099 8.353315 7.079674 6.262990 4.614734 6.402528 7.556636 8.267003 5.722883 7.259123 8.432004 8.124279 4.737991 3.531838 8.504634 2.191460 6.772033 4.928053 8.482199 8.087129 5.871108 1.088352 2.084951 5.747846 8.255769 7.261386 8.862833 8.946123 7.982881 8.933170 9.274272 4.913293 5.648340 3.827706 3.850328 8.949902 2.482495 2.496533 7.830561 4.516379 8.927382 8.153079 6.218822 0.000000 6.234623 9.194421 6.533378 10.179114 8.552607 8.163502 6.767267 7.586887 8.464800 9.617748 6.637640 9.007449 9.516070 9.301208 5.579780 4.071071 9.353912 3.514913 8.763211 6.925329 9.268196 9.168269 7.965968 2.106268 1.084124 7.059984 9.048561 7.911071 10.386033 10.144348 9.161728 10.195607 10.187454 5.987263 6.163886 3.940807 3.988027 9.616468 4.111051 4.125671 9.782224 6.406011 9.476847 9.287578 8.319451 2.411768 0.000000 5.032407 7.908442 5.084132 9.434999 7.556386 7.663088 6.722637 6.548160 7.371937 8.435897 5.365524 8.248182 8.607819 7.947470 4.182177 2.685656 7.820596 2.835841 8.508138 6.526694 7.684238 7.740383 7.968461 2.123077 1.084579 6.253576 7.786818 6.832529 9.283212 8.911978 8.450618 9.272402 9.250788 4.733600 4.561572 2.417159 2.472906 8.035556 3.594183 3.604680 9.498752 5.811091 7.800756 7.926354 8.537020 3.071780 1.842882 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2327878 0.2080225 0.1417179 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= 710 710 710 710 710 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 2352.9919322526 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 -0.0585887122 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2334.2636563945 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 -0.0589738347 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2313.6812526497 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 -0.0557312809 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2341.7906112884 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 -0.0577759916 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2348.1254746323 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 -0.0584464855 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2354.6504638334 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 -0.0593501353 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2349.7253795206 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 -0.0587868444 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2350.2910084759 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 -0.0589021144 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2350.3714572009 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 -0.0589889553 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2350.6738661550 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 -0.0590543132 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2350.5687177376 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 -0.0590603955 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2350.6155709638 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 -0.0591243274 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2350.9346402134 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 -0.0591588863 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2351.4545141798 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 -0.0592117394 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2351.5066844341 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 -0.0592473731 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2351.7564266666 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 -0.0592972988 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2351.8026544134 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 -0.0593154559 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2351.8167681282 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 -0.0593185422 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2351.7861367646 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 -0.0593154628 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2351.7414435034 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 -0.0593086853 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= 1.73D-06 NBF= 688 NBsUse= 688 1.00D-06 EigRej= -1.00D+00 NBFU= 688 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 712 712 712 712 712 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1164.54209471442 -1164.71299411812 -0.170899403706 -1165.11039736648 -0.397403248358 -1164.31421880684 0.796178559639 -1165.17997612305 -0.865757316210 -1165.25510733379 -0.075131210739 -1165.25590359941 -0.000796265621 -1165.25593535797 -0.000031758553 -1165.25594218691 -0.000006828948 -1165.25594241210 -0.000000225180 -1165.25594245693 -0.000000044839 -1165.25594246402 -0.000000007081 -1165.25594246436 -0.000000000345 -1165.25594246446 -0.000000000096 -1165.25594246441 0.000000000050 -1165.25594246416 0.000000000242 -1165.25594246 16 1.161156148849e+03 -7.437356019993e+03 2.750670337099e+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. -2.33878269e-01 1.04681536e+00 6.01291769e-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 0.006471402 0.004402351 -0.010346009 0.011446680 0.007701367 -0.010833994 -0.006278002 -0.006652883 0.010741588 -0.005371885 0.013188897 -0.009161859 0.000589390 -0.000212349 -0.001215697 -0.002828225 0.000904302 0.001404751 0.011898359 -0.009604026 -0.001737009 0.004954534 -0.001711223 0.004701450 -0.001443471 0.000248327 0.004337017 -0.008125115 0.003629086 -0.000874764 0.002820923 0.006466411 0.001917639 -0.000279050 -0.003541559 0.003981895 0.000685980 0.004201280 0.000871666 -0.001996837 0.008303313 0.010358398 -0.004166814 -0.011038392 -0.003029367 -0.001308444 -0.001945281 0.001982349 -0.004967122 -0.001378140 0.006520516 0.001139250 0.001633219 -0.001326940 0.002432413 0.011152872 0.001134748 -0.009569508 -0.014382434 -0.000893893 -0.005228738 -0.005174619 0.002364482 -0.003316768 -0.012265615 -0.010175244 0.011151924 0.006965669 0.000015930 0.002753830 0.001189117 -0.001538261 -0.000360148 -0.003347875 0.003621103 -0.001133859 -0.000952686 -0.001261973 -0.000772715 -0.001085267 -0.000721083 0.000146812 -0.001903675 0.000357148 0.001681351 -0.000306460 -0.001103964 0.000194009 -0.000321585 0.000423877 0.001941036 -0.000204092 -0.000679132 -0.000647347 0.000115443 -0.002055079 -0.000609327 0.000817392 0.001965033 0.000320977 0.001129164 -0.001051142 -0.000393496 0.002160561 0.001240112 -0.000409187 -0.001289100 -0.000289870 -0.000614169 0.001670134 0.000680951 0.000329558 0.000183309 0.000600164 -0.000803021 0.001707116 0.000038245 -0.000205064 0.000104757 -0.001836470 -0.001427580 -0.000086343 -0.000223242 -0.001538911 0.000382059 0.001022071 -0.000437978 -0.000723029 -0.000078138 0.000555541 0.000504935 -0.000032794 0.000641543 0.000332226 0.000034409 0.001810920 0.000438875 -0.000783716 0.001610462 -0.001129670 0.000587073 -0.001344113 -0.000275879 0.000347027 0.014382434 0.004493390 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1165.25963718827 -1165.25964113974 -0.000003951467 -1165.25964100507 0.000000134667 -1165.25964121647 -0.000000211399 -1165.25964122017 -0.000000003705 -1165.25964122110 -0.000000000929 -1165.25964122118 -0.000000000080 -1165.25964122136 -0.000000000178 -1165.25964122130 0.000000000063 -1165.25964122 9 1.160498508259e+03 -7.419808952850e+03 2.742368668551e+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) PT105700.400S Fri Jan 21 22:47:56 2022 1.29906448e-01 1.17618365e+00 5.73469983e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1165.2596412 4.465E-9 4.217E-6 0.4288324,2.4746067,-2.9034392,4.4846771,2.5750296,10.6465471 C01 [X(C18H23N3O4)] -1.1355252 -0.4086219 0.5222664 -0.000000640 -0.000010748 -0.000003828 -0.000004330 0.000000804 -0.000008512 -0.000004782 -0.000006706 0.000009732 0.000002541 -0.000000361 0.000006155 -0.000007700 -0.000005049 0.000008468 -0.000003627 -0.000007210 0.000002325 0.000002659 0.000001366 0.000002675 0.000003089 0.000003815 -0.000009121 -0.000004117 -0.000003821 0.000011306 -0.000001412 -0.000001515 -0.000000527 0.000003422 0.000012413 -0.000009088 0.000004563 0.000005684 -0.000011074 -0.000000382 0.000005298 0.000000132 0.000004718 0.000001563 0.000014527 -0.000009473 0.000009961 -0.000007535 0.000010153 -0.000007050 -0.000000804 0.000000898 -0.000004937 -0.000007472 -0.000002474 0.000003727 -0.000001691 0.000005457 0.000001176 0.000002615 -0.000003714 -0.000000895 0.000002658 -0.000002280 0.000008822 0.000000218 0.000004783 -0.000000725 0.000001370 -0.000004700 0.000002991 -0.000001080 0.000003987 -0.000002213 0.000002083 -0.000000850 0.000000285 -0.000001060 0.000002365 0.000000056 -0.000000347 0.000000840 -0.000000222 -0.000001625 -0.000000841 -0.000000100 -0.000002718 0.000001840 -0.000001274 -0.000000323 -0.000000381 -0.000001006 -0.000001014 -0.000000675 -0.000002174 -0.000000333 -0.000001843 -0.000003216 -0.000000619 -0.000000615 -0.000001925 -0.000000704 0.000002913 0.000001407 0.000001020 0.000003481 -0.000005175 0.000001952 -0.000000669 0.000002295 0.000001203 -0.000000516 0.000002929 0.000000705 -0.000001731 0.000000979 -0.000001724 0.000001939 -0.000004348 0.000001342 -0.000000765 -0.000000203 0.000000376 -0.000001011 -0.000000210 0.000001982 -0.000001299 0.000003889 0.000000483 0.000002818 -0.000002369 -0.000001210 -0.000000713 -0.000000347 -0.000000338 -0.000000377 0.000001572 0.000000545 -0.000000624 0.000001581 0.000000750 0.000000139 0.000000450 -0.000000862 -0.000000063 0.000000736 -0.000001012 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 CONF780 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 CONF780 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/CONF780/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 1.3404 1.4571 1.3676 1.3618 1.206 1.2133 1.4745 1.4778 1.3747 1.4288 1.3887 1.3842 1.3061 1.3852 1.5378 1.5376 1.0914 1.5294 1.0931 1.0917 1.4871 1.0885 1.0921 1.0946 1.0932 1.0922 1.3612 1.5219 1.0906 1.0901 1.5299 1.0962 1.0929 1.434 1.0782 1.5047 1.0962 1.0992 1.3647 1.0759 1.0772 1.359 1.0782 1.0771 1.0785 1.3318 1.0884 1.0841 1.0846 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 48 117.2129 107.2106 117.4128 122.987 116.0059 124.3828 128.3975 106.5061 105.7485 112.9927 113.4929 106.7966 111.1253 107.2402 104.5303 112.3629 110.1232 107.0368 111.0235 110.6158 105.3751 112.6924 106.7761 110.5262 110.3321 109.1086 107.2501 124.6412 111.6234 123.6123 124.9284 119.7468 115.3065 111.0945 111.9862 110.6276 107.5073 107.7095 107.7317 116.709 109.7867 133.4975 112.036 103.5194 108.2956 111.7436 111.6165 109.2707 113.3579 106.9181 109.0178 109.9552 110.5484 106.7742 106.5574 126.0479 127.3805 115.7714 109.822 109.627 107.7722 108.3863 104.8902 105.4663 121.1293 133.4025 111.5635 121.224 127.1937 106.0203 127.4657 126.5138 110.4243 116.0164 133.5551 110.6831 121.3554 127.961 126.9537 114.4185 118.6262 121.0031 122.6247 116.3717 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 0.7816 176.864 -79.9095 159.536 43.623 178.9292 -0.2519 0.2232 179.5838 -56.4684 71.2179 -174.139 101.2736 -131.0401 -16.397 -69.0066 169.7005 53.3672 131.6956 10.4026 -105.9307 -146.958 34.6124 11.0716 -167.3579 33.0458 -148.4372 -135.9374 42.5796 -172.8119 6.7536 -1.7986 177.7669 171.9894 -6.5406 1.4569 -177.073 -0.4707 177.9512 -0.7289 179.5 -55.4494 68.8759 -177.0691 175.6341 -60.0406 54.0144 61.9608 -173.7139 -59.6589 43.46 -140.4102 172.1091 -11.7611 -72.5267 103.6031 -57.4747 62.7552 -177.051 178.6996 -61.0705 59.1232 62.0802 -177.6899 -57.4962 -73.3952 105.5425 45.8523 -135.2099 163.4374 -17.6249 0.1836 178.8915 -178.808 -0.1 -57.4414 -178.7688 66.1496 58.2133 -63.1141 -178.1958 -179.0873 59.5853 -55.4964 -176.8171 60.8849 -53.8579 -57.2111 -179.5091 65.7481 60.4343 -61.8637 -176.6065 -0.0452 -179.8914 -178.7305 1.4233 -0.1103 -179.6339 123.2688 -56.2548 -123.7205 56.756 1.5945 -178.6535 -177.8936 1.8584 -0.1102 -179.3173 179.7379 0.5308 -179.6519 0.0793 -0.1461 179.585 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 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analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00060 0.00204 0.00258 0.00276 0.00367 0.00408 0.00561 0.00583 0.00618 0.00690 0.00842 0.01071 0.01164 0.01217 0.01424 0.01522 0.01859 0.01930 0.02170 0.02314 0.02568 0.03001 0.03165 0.03439 0.03724 0.03839 0.03856 0.03895 0.04041 0.04098 0.04373 0.04507 0.04577 0.04600 0.04657 0.04795 0.05080 0.05144 0.05312 0.05472 0.05631 0.05926 0.06004 0.06258 0.06765 0.06890 0.07131 0.07179 0.08401 0.08787 0.09164 0.09433 0.09851 0.10045 0.10392 0.10526 0.10636 0.10680 0.10982 0.11409 0.11848 0.12214 0.12448 0.13209 0.13493 0.13966 0.14428 0.15631 0.16116 0.16189 0.17821 0.18876 0.19385 0.20448 0.20865 0.21307 0.21623 0.22036 0.22303 0.23376 0.23658 0.23821 0.23907 0.24331 0.24637 0.25759 0.26173 0.27484 0.28525 0.29408 0.30340 0.30966 0.31241 0.31759 0.32145 0.32319 0.32606 0.32800 0.32896 0.33075 0.33219 0.33381 0.33533 0.33785 0.33829 0.33890 0.34195 0.34324 0.34354 0.34737 0.34886 0.35086 0.35380 0.35633 0.35671 0.36369 0.36466 0.36976 0.37103 0.37267 0.37444 0.37677 0.37936 0.38754 0.40218 0.42863 0.43141 0.44997 0.46166 0.46377 0.46720 0.52626 0.54395 0.58015 0.62092 0.67845 0.82724 0.86126 Angle between quadratic step and forces= 76.62 degrees. 1 2 0.00030598 0.00000005 0.00000003 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 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 2.53297 2.75348 2.58433 2.57349 2.27902 2.29285 2.78631 2.79266 2.59772 2.70013 2.62419 2.61574 2.46808 2.61764 2.90603 2.90570 2.06242 2.89019 2.06558 2.06305 2.81014 2.05702 2.06385 2.06846 2.06578 2.06399 2.57235 2.87596 2.06091 2.06006 2.89107 2.07154 2.06532 2.70995 2.03759 2.84341 2.07148 2.07714 2.57896 2.03325 2.03553 2.56822 2.03759 2.03541 2.03811 2.51672 2.05669 2.04870 2.04956 2.04575 1.87118 2.04924 2.14653 2.02468 2.17089 2.24096 1.85888 1.84566 1.97209 1.98083 1.86395 1.93950 1.87169 1.82440 1.96110 1.92201 1.86814 1.93773 1.93061 1.83914 1.96685 1.86359 1.92905 1.92566 1.90430 1.87187 2.17540 1.94820 2.15744 2.18041 2.08998 2.01248 1.93897 1.95453 1.93082 1.87636 1.87989 1.88027 2.03696 1.91614 2.32997 1.95540 1.80675 1.89011 1.95029 1.94808 1.90713 1.97847 1.86607 1.90272 1.91908 1.92943 1.86356 1.85978 2.19995 2.22321 2.02059 1.91676 1.91335 1.88098 1.89170 1.83068 1.84073 2.11411 2.32831 1.94715 2.11576 2.21995 1.85040 2.22470 2.20808 1.92727 2.02487 2.33098 1.93179 2.11805 2.23334 2.21576 1.99698 2.07042 2.11190 2.14021 2.03107 0.01364 3.08686 -1.39468 2.78443 0.76137 3.12290 -0.00440 0.00390 3.13433 -0.98556 1.24299 -3.03930 1.76756 -2.28708 -0.28618 -1.20439 2.96183 0.93143 2.29852 0.18156 -1.84884 -2.56490 0.60410 0.19324 -2.92095 0.57676 -2.59072 -2.37255 0.74315 -3.01614 0.11787 -0.03139 3.10262 3.00178 -0.11415 0.02543 -3.09051 -0.00822 3.10583 -0.01272 3.13287 -0.96777 1.20211 -3.09044 3.06539 -1.04791 0.94273 1.08142 -3.03188 -1.04124 0.75852 -2.45062 3.00387 -0.20527 -1.26583 1.80822 -1.00312 1.09528 -3.09012 3.11890 -1.06588 1.03189 1.08350 -3.10127 -1.00350 -1.28099 1.84206 0.80027 -2.35986 2.85252 -0.30761 0.00320 3.12225 -3.12079 -0.00175 -1.00254 -3.12010 1.15453 1.01601 -1.10155 -3.11010 -3.12566 1.03996 -0.96859 -3.08604 1.06264 -0.94000 -0.99852 -3.13302 1.14752 1.05478 -1.07973 -3.08237 -0.00079 -3.13970 -3.11944 0.02484 -0.00193 -3.13520 2.15145 -0.98183 -2.15933 0.99058 0.02783 -3.11809 -3.10483 0.03244 -0.00192 -3.12968 3.13702 0.00926 -3.13552 0.00138 -0.00255 3.13435 0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 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 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00003 -0.00001 0.00002 -0.00001 -0.00002 -0.00001 0.00003 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00003 -0.00001 0.00001 0.00001 -0.00000 -0.00001 -0.00002 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00004 -0.00001 -0.00000 -0.00002 -0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00002 -0.00007 -0.00002 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00005 -0.00000 -0.00002 -0.00000 -0.00002 -0.00004 -0.00002 0.00001 0.00000 0.00003 0.00003 -0.00002 -0.00001 0.00003 -0.00001 0.00001 0.00000 -0.00002 0.00005 -0.00003 0.00001 0.00002 -0.00003 -0.00002 -0.00002 0.00001 0.00001 0.00001 0.00002 -0.00002 -0.00001 0.00003 -0.00001 0.00001 0.00004 0.00000 -0.00007 0.00004 0.00005 -0.00001 -0.00005 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00003 -0.00001 -0.00003 0.00000 0.00002 -0.00001 -0.00001 0.00001 -0.00000 -0.00002 0.00003 0.00000 0.00001 -0.00002 0.00000 0.00002 -0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00013 -0.00019 0.00002 0.00002 -0.00005 -0.00002 -0.00006 0.00006 0.00002 0.00007 0.00008 0.00008 -0.00012 -0.00011 -0.00011 0.00019 0.00023 0.00022 0.00038 0.00041 0.00040 0.00025 0.00022 0.00007 0.00005 -0.00017 -0.00014 -0.00019 -0.00016 0.00001 0.00001 0.00002 0.00002 0.00001 0.00002 -0.00001 0.00000 -0.00001 -0.00002 0.00002 0.00002 0.00009 0.00005 0.00008 0.00005 0.00001 0.00003 0.00008 0.00004 0.00007 -0.00006 -0.00012 -0.00005 -0.00011 -0.00007 -0.00013 0.00008 0.00006 0.00007 0.00013 0.00011 0.00012 0.00008 0.00006 0.00006 -0.00014 -0.00009 -0.00017 -0.00013 -0.00017 -0.00012 0.00004 0.00008 -0.00001 0.00003 -0.00035 -0.00039 -0.00035 -0.00034 -0.00038 -0.00034 -0.00034 -0.00038 -0.00034 0.00006 0.00008 0.00005 0.00008 0.00011 0.00007 0.00008 0.00011 0.00007 -0.00001 -0.00010 -0.00004 -0.00014 0.00012 0.00014 0.00012 0.00014 0.00014 0.00015 -0.00003 -0.00002 -0.00003 -0.00003 -0.00003 0.00002 0.00006 0.00011 -0.00000 -0.00001 -0.00002 -0.00002 0.00002 -0.00002 0.00003 -0.00001 0.00002 -0.00001 -0.00002 -0.00001 0.00003 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00003 -0.00001 0.00001 0.00001 -0.00000 -0.00001 -0.00002 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00004 -0.00001 -0.00000 -0.00002 -0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00002 -0.00007 -0.00002 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00005 -0.00000 -0.00002 -0.00000 -0.00002 -0.00004 -0.00002 0.00001 0.00000 0.00003 0.00003 -0.00002 -0.00001 0.00003 -0.00001 0.00001 0.00000 -0.00002 0.00005 -0.00003 0.00001 0.00002 -0.00003 -0.00002 -0.00002 0.00001 0.00001 0.00001 0.00002 -0.00002 -0.00001 0.00003 -0.00001 0.00001 0.00004 0.00000 -0.00007 0.00004 0.00005 -0.00001 -0.00005 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00003 -0.00001 -0.00003 0.00000 0.00002 -0.00001 -0.00001 0.00001 -0.00000 -0.00002 0.00003 0.00000 0.00001 -0.00002 0.00000 0.00002 -0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00013 -0.00019 0.00002 0.00002 -0.00005 -0.00002 -0.00006 0.00006 0.00002 0.00007 0.00008 0.00008 -0.00012 -0.00011 -0.00011 0.00019 0.00023 0.00022 0.00038 0.00041 0.00040 0.00025 0.00022 0.00007 0.00005 -0.00017 -0.00014 -0.00019 -0.00016 0.00001 0.00001 0.00002 0.00002 0.00001 0.00002 -0.00001 0.00000 -0.00001 -0.00002 0.00002 0.00002 0.00009 0.00005 0.00008 0.00005 0.00001 0.00003 0.00008 0.00004 0.00007 -0.00006 -0.00012 -0.00005 -0.00011 -0.00007 -0.00013 0.00008 0.00006 0.00007 0.00013 0.00011 0.00012 0.00008 0.00006 0.00006 -0.00014 -0.00009 -0.00017 -0.00013 -0.00017 -0.00012 0.00004 0.00008 -0.00001 0.00003 -0.00035 -0.00039 -0.00035 -0.00034 -0.00038 -0.00034 -0.00034 -0.00038 -0.00034 0.00006 0.00008 0.00005 0.00008 0.00011 0.00007 0.00008 0.00011 0.00007 -0.00001 -0.00010 -0.00004 -0.00014 0.00012 0.00014 0.00012 0.00014 0.00014 0.00015 -0.00003 -0.00002 -0.00003 -0.00003 -0.00003 0.00002 0.00006 0.00011 -0.00000 -0.00001 -0.00002 -0.00002 2.53299 2.75346 2.58435 2.57348 2.27903 2.29284 2.78629 2.79265 2.59775 2.70011 2.62419 2.61573 2.46808 2.61765 2.90606 2.90569 2.06243 2.89020 2.06558 2.06304 2.81012 2.05702 2.06385 2.06846 2.06578 2.06398 2.57235 2.87599 2.06091 2.06006 2.89105 2.07154 2.06532 2.70993 2.03760 2.84342 2.07147 2.07714 2.57894 2.03325 2.03552 2.56822 2.03759 2.03541 2.03811 2.51671 2.05668 2.04870 2.04956 2.04574 1.87117 2.04926 2.14646 2.02467 2.17089 2.24096 1.85889 1.84566 1.97209 1.98087 1.86395 1.93948 1.87169 1.82438 1.96106 1.92200 1.86815 1.93773 1.93064 1.83917 1.96683 1.86358 1.92907 1.92565 1.90432 1.87187 2.17538 1.94825 2.15741 2.18042 2.09000 2.01245 1.93895 1.95450 1.93082 1.87636 1.87990 1.88029 2.03693 1.91613 2.33000 1.95538 1.80677 1.89016 1.95030 1.94800 1.90717 1.97851 1.86606 1.90267 1.91910 1.92944 1.86355 1.85979 2.19994 2.22321 2.02058 1.91678 1.91335 1.88095 1.89170 1.83070 1.84073 2.11410 2.32833 1.94715 2.11573 2.21998 1.85041 2.22471 2.20807 1.92727 2.02488 2.33096 1.93179 2.11805 2.23333 2.21575 1.99698 2.07043 2.11190 2.14020 2.03108 0.01351 3.08667 -1.39466 2.78445 0.76132 3.12288 -0.00446 0.00395 3.13435 -0.98549 1.24306 -3.03922 1.76744 -2.28719 -0.28629 -1.20420 2.96206 0.93165 2.29890 0.18197 -1.84844 -2.56465 0.60432 0.19331 -2.92090 0.57659 -2.59086 -2.37274 0.74299 -3.01613 0.11788 -0.03137 3.10264 3.00179 -0.11414 0.02542 -3.09051 -0.00822 3.10582 -0.01270 3.13288 -0.96768 1.20216 -3.09036 3.06544 -1.04790 0.94276 1.08150 -3.03184 -1.04117 0.75846 -2.45074 3.00382 -0.20538 -1.26590 1.80808 -1.00305 1.09534 -3.09006 3.11902 -1.06577 1.03201 1.08358 -3.10122 -1.00343 -1.28112 1.84198 0.80010 -2.35998 2.85235 -0.30773 0.00325 3.12233 -3.12079 -0.00171 -1.00289 -3.12049 1.15418 1.01567 -1.10193 -3.11044 -3.12600 1.03958 -0.96893 -3.08599 1.06273 -0.93995 -0.99844 -3.13292 1.14759 1.05486 -1.07962 -3.08229 -0.00079 -3.13980 -3.11948 0.02470 -0.00180 -3.13507 2.15157 -0.98170 -2.15919 0.99073 0.02780 -3.11812 -3.10486 0.03241 -0.00196 -3.12966 3.13708 0.00938 -3.13552 0.00137 -0.00257 3.13433 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000003 0.001232 0.000306 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.682912e-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 1.3404 1.4571 1.3676 1.3618 1.206 1.2133 1.4745 1.4778 1.3747 1.4288 1.3887 1.3842 1.3061 1.3852 1.5378 1.5376 1.0914 1.5294 1.0931 1.0917 1.4871 1.0885 1.0921 1.0946 1.0932 1.0922 1.3612 1.5219 1.0906 1.0901 1.5299 1.0962 1.0929 1.434 1.0782 1.5047 1.0962 1.0992 1.3647 1.0759 1.0772 1.359 1.0782 1.0771 1.0785 1.3318 1.0884 1.0841 1.0846 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 48 117.2129 107.2106 117.4128 122.987 116.0059 124.3828 128.3975 106.5061 105.7485 112.9927 113.4929 106.7966 111.1253 107.2402 104.5303 112.3629 110.1232 107.0368 111.0235 110.6158 105.3751 112.6924 106.7761 110.5262 110.3321 109.1086 107.2501 124.6412 111.6234 123.6123 124.9284 119.7468 115.3065 111.0945 111.9862 110.6276 107.5073 107.7095 107.7317 116.709 109.7867 133.4975 112.036 103.5194 108.2956 111.7436 111.6165 109.2707 113.3579 106.9181 109.0178 109.9552 110.5484 106.7742 106.5574 126.0479 127.3805 115.7714 109.822 109.627 107.7722 108.3863 104.8902 105.4663 121.1293 133.4025 111.5635 121.224 127.1937 106.0203 127.4657 126.5138 110.4243 116.0164 133.5551 110.6831 121.3554 127.961 126.9537 114.4185 118.6262 121.0031 122.6247 116.3717 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0.7816 176.864 -79.9095 159.536 43.623 178.9292 -0.2519 0.2232 179.5838 -56.4684 71.2179 -174.139 101.2736 -131.0401 -16.397 -69.0066 169.7005 53.3672 131.6956 10.4026 -105.9307 -146.958 34.6124 11.0716 -167.3579 33.0458 -148.4372 -135.9374 42.5796 -172.8119 6.7536 -1.7986 177.7669 171.9894 -6.5406 1.4569 -177.073 -0.4707 177.9512 -0.7289 179.5 -55.4494 68.8759 -177.0691 175.6341 -60.0406 54.0144 61.9608 -173.7139 -59.6589 43.46 -140.4102 172.1091 -11.7611 -72.5267 103.6031 -57.4747 62.7552 -177.051 178.6996 -61.0705 59.1232 62.0802 -177.6899 -57.4962 -73.3952 105.5425 45.8523 -135.2099 163.4374 -17.6249 0.1836 178.8915 -178.808 -0.1 -57.4414 -178.7688 66.1496 58.2133 -63.1141 -178.1958 -179.0873 59.5853 -55.4964 -176.8171 60.8849 -53.8579 -57.2111 -179.5091 65.7481 60.4343 -61.8637 -176.6065 -0.0452 -179.8914 -178.7305 1.4233 -0.1103 -179.6339 123.2688 -56.2548 -123.7205 56.756 1.5945 -178.6535 -177.8936 1.8584 -0.1102 -179.3173 179.7379 0.5308 -179.6519 0.0793 -0.1461 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2351.7414435034 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 -0.0593086853 0.000000 3.155514 0.000000 2.255849 4.402040 0.000000 4.785054 4.257751 5.853206 0.000000 2.792142 3.088382 3.568107 2.296029 0.000000 3.784410 4.791314 5.043679 2.287822 2.368649 0.000000 4.316841 6.141375 5.785204 4.421471 4.243869 2.224998 0.000000 2.383263 3.911318 2.423183 3.582007 1.474451 2.888345 4.268196 0.000000 3.719910 4.896593 2.803602 4.285352 2.512017 3.998194 5.490686 1.537806 0.000000 3.494307 2.430985 4.005751 2.746657 1.477810 3.703446 5.641064 2.522758 3.044040 0.000000 1.340389 3.637684 1.206003 4.771649 2.519098 3.916800 4.773525 1.537630 2.536450 3.190450 0.000000 3.706702 3.879016 4.786955 1.213323 1.374655 1.428849 3.604847 2.504142 3.456054 2.419723 3.673596 0.000000 4.928069 5.771627 4.313247 3.932629 2.988612 3.948028 5.645683 2.548272 1.529424 3.536886 3.905500 3.398371 0.000000 3.107463 1.367566 3.683179 4.006563 2.467969 4.646500 6.254233 3.124652 3.785636 1.487063 3.046131 3.564899 4.685145 0.000000 1.457078 3.738961 2.709350 6.159081 4.208787 5.125729 5.269330 3.747441 4.923394 4.698543 2.388718 5.121588 6.253448 3.938506 0.000000 2.470465 5.227994 3.196660 7.113766 5.194218 5.663336 5.270813 4.442516 5.532536 5.936437 3.129991 5.981053 6.837993 5.353729 1.521890 0.000000 3.512209 2.232386 3.442893 5.297614 3.538406 5.786267 7.253265 3.738317 4.103353 2.617434 3.256432 4.782907 5.225420 1.361230 3.973118 5.357602 0.000000 2.985199 5.804055 4.188745 6.957107 5.375497 5.175215 4.235580 4.741097 5.988017 6.381010 3.801362 5.830710 7.071373 6.053135 2.550086 1.529887 6.354615 0.000000 5.098914 6.115069 6.237841 2.885090 3.623335 1.388659 2.261997 4.047200 4.905487 4.890440 5.173951 2.492187 4.491845 5.963733 6.398328 6.767455 7.121215 6.077766 0.000000 3.215198 4.881207 4.777790 3.504927 3.001393 1.384191 1.306051 3.150391 4.500808 4.373403 3.672777 2.532680 4.812689 4.948426 4.340040 4.647671 5.962807 3.935214 2.221847 0.000000 3.788111 2.234575 4.103523 6.179914 4.516492 6.538315 7.744088 4.754166 5.359742 3.717739 3.952610 5.661315 6.551335 2.240986 3.773750 5.216044 1.434046 6.292789 7.913874 6.488697 0.000000 3.566357 1.361835 4.602909 5.615170 4.258138 5.979771 7.096632 4.791283 5.703001 3.586158 4.116665 5.170194 6.771170 2.197030 3.622857 5.133436 2.231413 5.951706 7.334175 5.872715 1.359041 0.000000 5.315375 6.791802 6.582567 4.121655 4.523656 2.191256 1.385198 4.699902 5.688944 5.893584 5.559801 3.570601 5.463922 6.779634 6.434018 6.532424 7.874192 5.576581 1.364724 2.146299 8.528000 7.896808 0.000000 4.412104 7.305899 5.238744 8.215885 6.694477 6.247800 4.925137 5.919008 7.026929 7.781270 5.037282 7.074569 8.053108 7.509512 3.916457 2.570268 7.749437 1.504666 6.944655 4.961671 7.690134 7.414412 6.222149 0.000000 5.187612 8.127951 5.551509 9.288313 7.591384 7.362763 6.145385 6.653537 7.583848 8.603991 5.631213 8.113528 8.699998 8.238732 4.496739 2.986955 8.283176 2.539102 8.081823 6.140723 8.187319 8.089875 7.395549 1.331788 0.000000 2.681992 4.688618 2.961374 3.722131 2.072477 2.377274 3.409464 1.091385 2.133264 3.411984 2.097020 2.559783 2.769483 4.090784 4.014506 4.396979 4.772809 4.371890 3.363255 2.482104 5.684197 5.595651 3.828144 5.400540 6.204861 0.000000 3.976800 4.618831 2.830494 4.665986 2.844416 4.771672 6.379510 2.171689 1.093060 2.824572 2.780559 3.977610 2.175639 3.351119 5.047428 5.836794 3.412646 6.514379 5.775356 5.287711 4.758634 5.297056 6.628018 7.630731 8.120168 3.045031 0.000000 3.965897 5.658889 2.579478 5.255205 3.418206 4.614014 5.751670 2.130836 1.091721 4.049206 2.684089 4.332450 2.169516 4.591213 4.987833 5.328486 4.704827 5.825533 5.442058 4.897004 5.868667 6.317766 6.034010 6.688904 7.090470 2.415395 1.737648 0.000000 4.271263 2.635793 5.059450 2.248971 2.073025 3.802127 5.840551 3.404213 3.952248 1.088531 4.167680 2.411310 4.133725 2.126296 5.461642 6.733848 3.361560 7.044210 4.853163 4.628594 4.282260 3.907572 5.948803 8.465074 9.380423 4.134012 3.792303 5.002120 0.000000 4.183182 3.319952 4.125424 3.286406 2.123332 4.338450 6.345577 2.758844 2.676905 1.092143 3.550442 3.055319 3.031204 2.113635 5.365929 6.533580 2.799050 7.078720 5.404133 5.122234 4.124895 4.301526 6.484050 8.418316 9.146267 3.711282 2.210984 3.706947 1.755778 0.000000 5.100619 6.305355 4.697354 3.978762 3.296141 3.540844 5.005935 2.792140 2.177677 4.186740 4.196447 3.378355 1.094582 5.366459 6.448442 6.853984 6.017788 6.864552 3.823209 4.381457 7.263543 7.356758 4.692491 7.724627 8.419763 2.568025 3.086891 2.536847 4.700795 3.893528 0.000000 5.135453 5.401334 4.860815 3.162202 2.711691 3.767642 5.746845 2.845977 2.187697 3.018270 4.282536 2.923813 1.093165 4.358161 6.521494 7.286938 5.075679 7.491817 4.305078 4.843716 6.408074 6.512062 5.461241 8.588487 9.338282 3.195834 2.549640 3.088393 3.379725 2.497966 1.764380 0.000000 5.833414 6.616761 4.885135 4.880265 4.009905 5.017407 6.656440 3.495345 2.170034 4.347500 4.699008 4.455788 1.092214 5.429492 7.084807 7.625574 5.793052 7.947276 5.459655 5.876184 7.174389 7.543153 6.418863 8.861082 9.404082 3.746248 2.516868 2.500000 4.939707 3.635138 1.765892 1.764997 0.000000 2.013809 3.488452 3.713043 6.199016 4.515471 5.277788 5.346931 4.381593 5.683142 4.915863 3.212369 5.269858 6.919374 4.063222 1.090588 2.176065 4.244273 2.813052 6.543884 4.442286 3.780046 3.283202 6.546320 4.214744 4.931106 4.636885 5.788390 5.884716 5.505382 5.731200 7.101682 7.048500 7.815997 0.000000 2.075752 3.721624 2.489196 6.623107 4.539468 5.854886 6.240662 4.030258 4.960447 4.743300 2.554391 5.637958 6.395969 3.763946 1.090138 2.174151 3.431001 3.499628 7.174537 5.234134 3.123824 3.326248 7.336396 4.735139 5.088965 4.515348 4.862982 4.995573 5.583609 5.272699 6.750060 6.675724 7.120561 1.778349 0.000000 3.384820 5.787234 3.981031 8.082470 6.166410 6.697820 6.223273 5.464551 6.506294 6.782223 4.072173 6.982133 7.862317 6.025962 2.118681 1.096214 5.877910 2.164940 7.806763 5.648016 5.501112 5.452349 7.526183 2.816023 2.910577 5.481117 6.714794 6.274262 7.565906 7.385591 7.921201 8.304834 8.618337 2.490946 2.465688 0.000000 2.764503 5.685413 2.673088 7.317220 5.262341 5.843485 5.554705 4.245059 5.090119 6.030148 2.933198 6.141227 6.432199 5.550402 2.143509 1.092918 5.433474 2.169975 6.905516 4.943901 5.494103 5.639828 6.718156 2.847453 2.959099 4.185706 5.409923 4.695859 6.932511 6.463578 6.453183 7.020021 7.112511 3.064939 2.470849 1.757180 0.000000 4.047282 3.271749 3.335038 5.761921 3.921239 6.244290 7.765645 3.854375 3.813466 3.026400 3.443726 5.231161 4.953065 2.177840 4.526265 5.758716 1.078249 6.840192 7.527604 6.496967 2.257564 3.278447 8.321785 8.150716 8.570872 4.925295 2.928163 4.311471 3.872805 2.813914 5.845821 4.914714 5.338539 4.991938 3.877666 6.291427 5.632950 0.000000 2.667937 5.579439 3.929378 6.105775 4.628505 4.192153 3.250539 3.987332 5.259367 5.791466 3.347667 4.960281 6.202910 5.707413 2.808629 2.163221 6.173013 1.096181 5.037010 2.960093 6.334579 5.970687 4.550066 2.114835 3.226480 3.456346 5.911539 5.145140 6.428169 6.466669 5.906015 6.618464 7.109739 3.165535 3.800912 3.070692 2.517461 6.627481 0.000000 3.254930 5.620730 4.883596 6.941366 5.575874 5.263481 4.255358 5.218443 6.596963 6.509706 4.337719 5.908920 7.630857 6.111643 2.753200 2.162969 6.516184 1.099176 6.166375 3.975438 6.292205 5.738853 5.635902 2.124984 3.238250 4.902798 7.080987 6.584052 7.041827 7.330616 7.440340 7.916785 8.574129 2.568237 3.767820 2.534707 3.073315 7.148641 1.740413 0.000000 5.902460 6.578774 6.878354 2.763650 3.997354 2.151948 3.322701 4.548607 5.157520 5.088189 5.844539 2.766603 4.439768 6.327323 7.265054 7.720868 7.514339 7.110743 1.075949 3.243363 8.411599 7.867085 2.244556 7.991856 9.102970 3.986441 5.980110 5.776273 4.914996 5.466297 3.778819 4.096291 5.308371 7.424593 7.967101 8.772629 7.810552 7.860219 6.066118 7.212624 0.000000 2.272149 4.188989 4.109486 3.893965 2.864102 2.149897 2.137032 2.917250 4.413393 4.104369 3.004818 2.839380 5.047490 4.365112 3.298571 3.707377 5.269611 3.143555 3.245446 1.077154 5.643789 5.028120 3.200597 4.370667 5.525714 2.486415 5.062903 4.773955 4.488052 4.931219 4.802592 5.120023 6.104325 3.365841 4.223963 4.678732 4.119710 5.868937 2.304625 3.140262 4.215967 0.000000 4.512683 3.274372 4.561299 7.251863 5.523499 7.538926 8.636020 5.609895 6.114698 4.743371 4.646550 6.706378 7.381894 3.287543 4.205172 5.524063 2.258368 6.748039 8.921475 7.408850 1.078245 2.180242 9.483995 8.061650 8.413173 6.529720 5.448334 6.501708 5.332482 5.047349 8.120706 7.312500 7.927863 4.233954 3.364062 5.622006 5.764476 2.744621 6.929789 6.770558 9.445787 6.512018 0.000000 4.114904 2.074005 5.419051 6.194303 5.039022 6.482840 7.388537 5.626751 6.662014 4.481048 4.897586 5.793170 7.712215 3.191401 3.940748 5.376929 3.300871 6.093727 7.801426 6.244934 2.241518 1.077092 8.258075 7.526019 8.230155 6.326672 6.325699 7.256976 4.659345 5.282214 8.227750 7.432171 8.531074 3.321164 3.757300 5.552921 6.044803 4.332266 6.231088 5.701837 8.383614 5.365966 2.744146 0.000000 6.321597 7.855328 7.535020 5.031622 5.579808 3.246917 2.153309 5.703300 6.602599 6.943825 6.558240 4.590136 6.268898 7.856388 7.378546 7.346177 8.948876 6.268379 2.199198 3.168252 9.599273 8.953806 1.078523 6.717036 7.869306 4.778630 7.580828 6.876644 6.965911 7.499528 5.399393 6.296972 7.153850 7.483407 8.309844 8.310940 7.513125 9.379812 5.268945 6.322434 2.768432 4.186396 10.548187 9.282458 0.000000 5.053568 7.863642 6.063099 8.353315 7.079674 6.262990 4.614734 6.402528 7.556636 8.267003 5.722883 7.259123 8.432004 8.124279 4.737991 3.531838 8.504634 2.191460 6.772033 4.928053 8.482199 8.087129 5.871108 1.088352 2.084951 5.747846 8.255769 7.261386 8.862833 8.946123 7.982881 8.933170 9.274272 4.913293 5.648340 3.827706 3.850328 8.949902 2.482495 2.496533 7.830561 4.516379 8.927382 8.153079 6.218822 0.000000 6.234623 9.194421 6.533378 10.179114 8.552607 8.163502 6.767267 7.586887 8.464800 9.617748 6.637640 9.007449 9.516070 9.301208 5.579780 4.071071 9.353912 3.514913 8.763211 6.925329 9.268196 9.168269 7.965968 2.106268 1.084124 7.059984 9.048561 7.911071 10.386033 10.144348 9.161728 10.195607 10.187454 5.987263 6.163886 3.940807 3.988027 9.616468 4.111051 4.125671 9.782224 6.406011 9.476847 9.287578 8.319451 2.411768 0.000000 5.032407 7.908442 5.084132 9.434999 7.556386 7.663088 6.722637 6.548160 7.371937 8.435897 5.365524 8.248182 8.607819 7.947470 4.182177 2.685656 7.820596 2.835841 8.508138 6.526694 7.684238 7.740383 7.968461 2.123077 1.084579 6.253576 7.786818 6.832529 9.283212 8.911978 8.450618 9.272402 9.250788 4.733600 4.561572 2.417159 2.472906 8.035556 3.594183 3.604680 9.498752 5.811091 7.800756 7.926354 8.537020 3.071780 1.842882 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2327878 0.2080225 0.1417179 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= 1.73D-06 NBF= 688 NBsUse= 688 1.00D-06 EigRej= -1.00D+00 NBFU= 688 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 712 712 712 712 712 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1165.25964122121 -1165.25964122 1 1.160498506209e+03 -7.419808951595e+03 2.742368669347e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323590392 LenY= 11323081310 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 14851 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 790000000 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 77.59% of shell-pairs survive, threshold= 0.20 IRatSp=78. 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= 2.16D+02 3.78D+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= 6.43D+01 1.18D+00. 144 vectors produced by pass 2 Test12= 5.48D-14 1.00D-09 XBig12= 5.65D-01 7.19D-02. 144 vectors produced by pass 3 Test12= 5.48D-14 1.00D-09 XBig12= 3.46D-03 4.68D-03. 144 vectors produced by pass 4 Test12= 5.48D-14 1.00D-09 XBig12= 9.24D-06 1.81D-04. 121 vectors produced by pass 5 Test12= 5.48D-14 1.00D-09 XBig12= 1.49D-08 6.66D-06. 38 vectors produced by pass 6 Test12= 5.48D-14 1.00D-09 XBig12= 1.92D-11 3.32D-07. 3 vectors produced by pass 7 Test12= 5.48D-14 1.00D-09 XBig12= 2.32D-14 1.24D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-14 Solved reduced A of dimension 882 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 237.47 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 247.368 -7.269 262.734 3.403 6.821 202.298 351.972 -22.816 370.204 -2.961 28.698 329.691 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT63479.300S Sat Jan 22 01:00:30 2022 1.29907028e-01 1.17618130e+00 5.73467701e-01 2.47368216e+02 -7.26938492e+00 2.62734021e+02 3.40263906e+00 6.82143791e+00 2.02298097e+02 -4.6953 -1.7713 -0.0004 0.0006 0.0007 2.5636 13.3656 25.2476 29.1585 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.3165 25.2263 29.1417 48.2037 50.0168 62.3823 64.3978 71.7590 77.8092 83.1342 105.6708 111.4037 118.7264 154.1022 156.4384 178.6358 196.8032 217.7582 223.1242 252.9159 258.3229 263.5459 299.4859 338.3924 353.0478 354.9087 376.5319 413.3064 427.1162 487.1134 516.0258 560.0970 568.5012 580.3937 602.7177 612.6818 641.5447 663.1348 672.9302 717.1152 751.8971 754.6001 761.1875 770.9862 780.3438 790.1836 830.8911 842.7984 864.1844 869.2376 873.3974 880.6484 887.8816 889.9972 906.8954 917.1923 928.9966 934.9531 940.4218 951.8986 975.8320 979.8652 1023.8003 1029.1745 1038.0761 1038.1966 1049.1416 1059.2511 1084.5674 1095.8158 1104.3749 1107.3748 1121.1473 1134.8329 1142.8730 1165.5500 1177.3231 1208.7819 1226.4786 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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/CONF780/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 CONF780 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 2351.7414435034 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 -0.0593086853 0.000000 3.155514 0.000000 2.255849 4.402040 0.000000 4.785054 4.257751 5.853206 0.000000 2.792142 3.088382 3.568107 2.296029 0.000000 3.784410 4.791314 5.043679 2.287822 2.368649 0.000000 4.316841 6.141375 5.785204 4.421471 4.243869 2.224998 0.000000 2.383263 3.911318 2.423183 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7.253265 3.738317 4.103353 2.617434 3.256432 4.782907 5.225420 1.361230 3.973118 5.357602 0.000000 2.985199 5.804055 4.188745 6.957107 5.375497 5.175215 4.235580 4.741097 5.988017 6.381010 3.801362 5.830710 7.071373 6.053135 2.550086 1.529887 6.354615 0.000000 5.098914 6.115069 6.237841 2.885090 3.623335 1.388659 2.261997 4.047200 4.905487 4.890440 5.173951 2.492187 4.491845 5.963733 6.398328 6.767455 7.121215 6.077766 0.000000 3.215198 4.881207 4.777790 3.504927 3.001393 1.384191 1.306051 3.150391 4.500808 4.373403 3.672777 2.532680 4.812689 4.948426 4.340040 4.647671 5.962807 3.935214 2.221847 0.000000 3.788111 2.234575 4.103523 6.179914 4.516492 6.538315 7.744088 4.754166 5.359742 3.717739 3.952610 5.661315 6.551335 2.240986 3.773750 5.216044 1.434046 6.292789 7.913874 6.488697 0.000000 3.566357 1.361835 4.602909 5.615170 4.258138 5.979771 7.096632 4.791283 5.703001 3.586158 4.116665 5.170194 6.771170 2.197030 3.622857 5.133436 2.231413 5.951706 7.334175 5.872715 1.359041 0.000000 5.315375 6.791802 6.582567 4.121655 4.523656 2.191256 1.385198 4.699902 5.688944 5.893584 5.559801 3.570601 5.463922 6.779634 6.434018 6.532424 7.874192 5.576581 1.364724 2.146299 8.528000 7.896808 0.000000 4.412104 7.305899 5.238744 8.215885 6.694477 6.247800 4.925137 5.919008 7.026929 7.781270 5.037282 7.074569 8.053108 7.509512 3.916457 2.570268 7.749437 1.504666 6.944655 4.961671 7.690134 7.414412 6.222149 0.000000 5.187612 8.127951 5.551509 9.288313 7.591384 7.362763 6.145385 6.653537 7.583848 8.603991 5.631213 8.113528 8.699998 8.238732 4.496739 2.986955 8.283176 2.539102 8.081823 6.140723 8.187319 8.089875 7.395549 1.331788 0.000000 2.681992 4.688618 2.961374 3.722131 2.072477 2.377274 3.409464 1.091385 2.133264 3.411984 2.097020 2.559783 2.769483 4.090784 4.014506 4.396979 4.772809 4.371890 3.363255 2.482104 5.684197 5.595651 3.828144 5.400540 6.204861 0.000000 3.976800 4.618831 2.830494 4.665986 2.844416 4.771672 6.379510 2.171689 1.093060 2.824572 2.780559 3.977610 2.175639 3.351119 5.047428 5.836794 3.412646 6.514379 5.775356 5.287711 4.758634 5.297056 6.628018 7.630731 8.120168 3.045031 0.000000 3.965897 5.658889 2.579478 5.255205 3.418206 4.614014 5.751670 2.130836 1.091721 4.049206 2.684089 4.332450 2.169516 4.591213 4.987833 5.328486 4.704827 5.825533 5.442058 4.897004 5.868667 6.317766 6.034010 6.688904 7.090470 2.415395 1.737648 0.000000 4.271263 2.635793 5.059450 2.248971 2.073025 3.802127 5.840551 3.404213 3.952248 1.088531 4.167680 2.411310 4.133725 2.126296 5.461642 6.733848 3.361560 7.044210 4.853163 4.628594 4.282260 3.907572 5.948803 8.465074 9.380423 4.134012 3.792303 5.002120 0.000000 4.183182 3.319952 4.125424 3.286406 2.123332 4.338450 6.345577 2.758844 2.676905 1.092143 3.550442 3.055319 3.031204 2.113635 5.365929 6.533580 2.799050 7.078720 5.404133 5.122234 4.124895 4.301526 6.484050 8.418316 9.146267 3.711282 2.210984 3.706947 1.755778 0.000000 5.100619 6.305355 4.697354 3.978762 3.296141 3.540844 5.005935 2.792140 2.177677 4.186740 4.196447 3.378355 1.094582 5.366459 6.448442 6.853984 6.017788 6.864552 3.823209 4.381457 7.263543 7.356758 4.692491 7.724627 8.419763 2.568025 3.086891 2.536847 4.700795 3.893528 0.000000 5.135453 5.401334 4.860815 3.162202 2.711691 3.767642 5.746845 2.845977 2.187697 3.018270 4.282536 2.923813 1.093165 4.358161 6.521494 7.286938 5.075679 7.491817 4.305078 4.843716 6.408074 6.512062 5.461241 8.588487 9.338282 3.195834 2.549640 3.088393 3.379725 2.497966 1.764380 0.000000 5.833414 6.616761 4.885135 4.880265 4.009905 5.017407 6.656440 3.495345 2.170034 4.347500 4.699008 4.455788 1.092214 5.429492 7.084807 7.625574 5.793052 7.947276 5.459655 5.876184 7.174389 7.543153 6.418863 8.861082 9.404082 3.746248 2.516868 2.500000 4.939707 3.635138 1.765892 1.764997 0.000000 2.013809 3.488452 3.713043 6.199016 4.515471 5.277788 5.346931 4.381593 5.683142 4.915863 3.212369 5.269858 6.919374 4.063222 1.090588 2.176065 4.244273 2.813052 6.543884 4.442286 3.780046 3.283202 6.546320 4.214744 4.931106 4.636885 5.788390 5.884716 5.505382 5.731200 7.101682 7.048500 7.815997 0.000000 2.075752 3.721624 2.489196 6.623107 4.539468 5.854886 6.240662 4.030258 4.960447 4.743300 2.554391 5.637958 6.395969 3.763946 1.090138 2.174151 3.431001 3.499628 7.174537 5.234134 3.123824 3.326248 7.336396 4.735139 5.088965 4.515348 4.862982 4.995573 5.583609 5.272699 6.750060 6.675724 7.120561 1.778349 0.000000 3.384820 5.787234 3.981031 8.082470 6.166410 6.697820 6.223273 5.464551 6.506294 6.782223 4.072173 6.982133 7.862317 6.025962 2.118681 1.096214 5.877910 2.164940 7.806763 5.648016 5.501112 5.452349 7.526183 2.816023 2.910577 5.481117 6.714794 6.274262 7.565906 7.385591 7.921201 8.304834 8.618337 2.490946 2.465688 0.000000 2.764503 5.685413 2.673088 7.317220 5.262341 5.843485 5.554705 4.245059 5.090119 6.030148 2.933198 6.141227 6.432199 5.550402 2.143509 1.092918 5.433474 2.169975 6.905516 4.943901 5.494103 5.639828 6.718156 2.847453 2.959099 4.185706 5.409923 4.695859 6.932511 6.463578 6.453183 7.020021 7.112511 3.064939 2.470849 1.757180 0.000000 4.047282 3.271749 3.335038 5.761921 3.921239 6.244290 7.765645 3.854375 3.813466 3.026400 3.443726 5.231161 4.953065 2.177840 4.526265 5.758716 1.078249 6.840192 7.527604 6.496967 2.257564 3.278447 8.321785 8.150716 8.570872 4.925295 2.928163 4.311471 3.872805 2.813914 5.845821 4.914714 5.338539 4.991938 3.877666 6.291427 5.632950 0.000000 2.667937 5.579439 3.929378 6.105775 4.628505 4.192153 3.250539 3.987332 5.259367 5.791466 3.347667 4.960281 6.202910 5.707413 2.808629 2.163221 6.173013 1.096181 5.037010 2.960093 6.334579 5.970687 4.550066 2.114835 3.226480 3.456346 5.911539 5.145140 6.428169 6.466669 5.906015 6.618464 7.109739 3.165535 3.800912 3.070692 2.517461 6.627481 0.000000 3.254930 5.620730 4.883596 6.941366 5.575874 5.263481 4.255358 5.218443 6.596963 6.509706 4.337719 5.908920 7.630857 6.111643 2.753200 2.162969 6.516184 1.099176 6.166375 3.975438 6.292205 5.738853 5.635902 2.124984 3.238250 4.902798 7.080987 6.584052 7.041827 7.330616 7.440340 7.916785 8.574129 2.568237 3.767820 2.534707 3.073315 7.148641 1.740413 0.000000 5.902460 6.578774 6.878354 2.763650 3.997354 2.151948 3.322701 4.548607 5.157520 5.088189 5.844539 2.766603 4.439768 6.327323 7.265054 7.720868 7.514339 7.110743 1.075949 3.243363 8.411599 7.867085 2.244556 7.991856 9.102970 3.986441 5.980110 5.776273 4.914996 5.466297 3.778819 4.096291 5.308371 7.424593 7.967101 8.772629 7.810552 7.860219 6.066118 7.212624 0.000000 2.272149 4.188989 4.109486 3.893965 2.864102 2.149897 2.137032 2.917250 4.413393 4.104369 3.004818 2.839380 5.047490 4.365112 3.298571 3.707377 5.269611 3.143555 3.245446 1.077154 5.643789 5.028120 3.200597 4.370667 5.525714 2.486415 5.062903 4.773955 4.488052 4.931219 4.802592 5.120023 6.104325 3.365841 4.223963 4.678732 4.119710 5.868937 2.304625 3.140262 4.215967 0.000000 4.512683 3.274372 4.561299 7.251863 5.523499 7.538926 8.636020 5.609895 6.114698 4.743371 4.646550 6.706378 7.381894 3.287543 4.205172 5.524063 2.258368 6.748039 8.921475 7.408850 1.078245 2.180242 9.483995 8.061650 8.413173 6.529720 5.448334 6.501708 5.332482 5.047349 8.120706 7.312500 7.927863 4.233954 3.364062 5.622006 5.764476 2.744621 6.929789 6.770558 9.445787 6.512018 0.000000 4.114904 2.074005 5.419051 6.194303 5.039022 6.482840 7.388537 5.626751 6.662014 4.481048 4.897586 5.793170 7.712215 3.191401 3.940748 5.376929 3.300871 6.093727 7.801426 6.244934 2.241518 1.077092 8.258075 7.526019 8.230155 6.326672 6.325699 7.256976 4.659345 5.282214 8.227750 7.432171 8.531074 3.321164 3.757300 5.552921 6.044803 4.332266 6.231088 5.701837 8.383614 5.365966 2.744146 0.000000 6.321597 7.855328 7.535020 5.031622 5.579808 3.246917 2.153309 5.703300 6.602599 6.943825 6.558240 4.590136 6.268898 7.856388 7.378546 7.346177 8.948876 6.268379 2.199198 3.168252 9.599273 8.953806 1.078523 6.717036 7.869306 4.778630 7.580828 6.876644 6.965911 7.499528 5.399393 6.296972 7.153850 7.483407 8.309844 8.310940 7.513125 9.379812 5.268945 6.322434 2.768432 4.186396 10.548187 9.282458 0.000000 5.053568 7.863642 6.063099 8.353315 7.079674 6.262990 4.614734 6.402528 7.556636 8.267003 5.722883 7.259123 8.432004 8.124279 4.737991 3.531838 8.504634 2.191460 6.772033 4.928053 8.482199 8.087129 5.871108 1.088352 2.084951 5.747846 8.255769 7.261386 8.862833 8.946123 7.982881 8.933170 9.274272 4.913293 5.648340 3.827706 3.850328 8.949902 2.482495 2.496533 7.830561 4.516379 8.927382 8.153079 6.218822 0.000000 6.234623 9.194421 6.533378 10.179114 8.552607 8.163502 6.767267 7.586887 8.464800 9.617748 6.637640 9.007449 9.516070 9.301208 5.579780 4.071071 9.353912 3.514913 8.763211 6.925329 9.268196 9.168269 7.965968 2.106268 1.084124 7.059984 9.048561 7.911071 10.386033 10.144348 9.161728 10.195607 10.187454 5.987263 6.163886 3.940807 3.988027 9.616468 4.111051 4.125671 9.782224 6.406011 9.476847 9.287578 8.319451 2.411768 0.000000 5.032407 7.908442 5.084132 9.434999 7.556386 7.663088 6.722637 6.548160 7.371937 8.435897 5.365524 8.248182 8.607819 7.947470 4.182177 2.685656 7.820596 2.835841 8.508138 6.526694 7.684238 7.740383 7.968461 2.123077 1.084579 6.253576 7.786818 6.832529 9.283212 8.911978 8.450618 9.272402 9.250788 4.733600 4.561572 2.417159 2.472906 8.035556 3.594183 3.604680 9.498752 5.811091 7.800756 7.926354 8.537020 3.071780 1.842882 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2327878 0.2080225 0.1417179 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= 1.73D-06 NBF= 688 NBsUse= 688 1.00D-06 EigRej= -1.00D+00 NBFU= 688 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 712 712 712 712 712 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1165.25964122138 -1165.25964122113 0.000000000250 -1165.25964122 2 1.160498507559e+03 -7.419808954981e+03 2.742368671382e+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. PT683.800S Sat Jan 22 01:01:59 2022 GINC-ESTREMERA PAULAPLA 22-Jan-2022 0 Wavefunction pefurazoate CONF780 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1165.2596412 RMSD=5.577e-09 Dipole=-1.1355245,-0.4086214,0.5222657 Quadrupole=0.4288291,2.4746075,-2.9034366,4.484675,2.5750315,10.6465469 PG=C01 [X(C18H23N3O4)] 0 -0.2565709291 -1.1981437249 -0.0112109478 0 -2.4330944855 -0.0154473055 -1.9660113981 0 -1.1273743958 -1.1924948957 2.0697798687 0 0.0817232106 3.3715722559 -1.3896128467 0 -0.5514741864 1.5767880696 -0.1052603844 0 1.7231415552 1.9653107859 -0.6397433867 0 3.5474865225 0.6978421389 -0.7658648892 0 -0.2576107394 0.8778633831 1.1593168421 0 -0.8597598534 1.5801304838 2.3877653847 0 -1.9717021585 1.8164916974 -0.4360430995 0 -0.6296991274 -0.6138840622 1.1359855617 0 0.3605770602 2.3824998952 -0.7445321054 0 -0.4197271658 3.0408172482 2.496866697 0 -2.705297778 0.5635025027 -0.7573096715 0 -0.4878472331 -2.6314131585 -0.1350095289 0 0.5809609342 -3.4460541525 0.5792446982 0 -3.6191652365 -0.1864677075 -0.0825215849 0 1.9988676116 -3.1513326193 0.0860582841 0 2.808894092 2.8308075745 -0.6189917363 0 2.2415914107 0.6865538879 -0.7491781372 0 -3.931496803 -1.3048241003 -0.9240778128 0 -3.1836306372 -1.1488296608 -2.048068452 0 3.9131350985 2.0308145044 -0.674984549 0 3.0918967267 -3.9809024904 0.7034082465 0 2.9516732379 -4.9318723888 1.6251750808 0 0.826989632 0.8876781308 1.2804260433 0 -1.9496817848 1.4991656164 2.3705613329 0 -0.5414456303 1.0161097226 3.266634437 0 -1.985843764 2.4923958151 -1.2891857296 0 -2.4763689011 2.3249039922 0.3883387662 0 0.6711158438 3.1216664097 2.5373087027 0 -0.7622941989 3.636061929 1.6463718978 0 -0.820555762 3.4966306138 3.4048877327 0 -0.4717742697 -2.800138943 -1.212346629 0 -1.4841085034 -2.8517080612 0.2488330861 0 0.3397253977 -4.5026774357 0.4148116211 0 0.504357547 -3.2687344755 1.6549579281 0 -4.006509507 0.0200004463 0.9023416534 0 2.2409827342 -2.096384914 0.2594865553 0 2.0435317726 -3.2756874594 -1.0051466543 0 2.6697196748 3.8967949742 -0.5746410176 0 1.5967130047 -0.1721469341 -0.8329964434 0 -4.6195451678 -2.1089555531 -0.7177442102 0 -3.0823057015 -1.7177931413 -2.9569908788 0 4.949607465 2.3286293828 -0.6594149329 0 4.0917557891 -3.7488645207 0.3415379934 0 3.8118033487 -5.4686909373 2.0090057813 0 1.9872573619 -5.2107402853 2.0355969381 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/CONF780/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 CONF780 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 2351.7414435034 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 -0.0593086853 0.000000 3.155514 0.000000 2.255849 4.402040 0.000000 4.785054 4.257751 5.853206 0.000000 2.792142 3.088382 3.568107 2.296029 0.000000 3.784410 4.791314 5.043679 2.287822 2.368649 0.000000 4.316841 6.141375 5.785204 4.421471 4.243869 2.224998 0.000000 2.383263 3.911318 2.423183 3.582007 1.474451 2.888345 4.268196 0.000000 3.719910 4.896593 2.803602 4.285352 2.512017 3.998194 5.490686 1.537806 0.000000 3.494307 2.430985 4.005751 2.746657 1.477810 3.703446 5.641064 2.522758 3.044040 0.000000 1.340389 3.637684 1.206003 4.771649 2.519098 3.916800 4.773525 1.537630 2.536450 3.190450 0.000000 3.706702 3.879016 4.786955 1.213323 1.374655 1.428849 3.604847 2.504142 3.456054 2.419723 3.673596 0.000000 4.928069 5.771627 4.313247 3.932629 2.988612 3.948028 5.645683 2.548272 1.529424 3.536886 3.905500 3.398371 0.000000 3.107463 1.367566 3.683179 4.006563 2.467969 4.646500 6.254233 3.124652 3.785636 1.487063 3.046131 3.564899 4.685145 0.000000 1.457078 3.738961 2.709350 6.159081 4.208787 5.125729 5.269330 3.747441 4.923394 4.698543 2.388718 5.121588 6.253448 3.938506 0.000000 2.470465 5.227994 3.196660 7.113766 5.194218 5.663336 5.270813 4.442516 5.532536 5.936437 3.129991 5.981053 6.837993 5.353729 1.521890 0.000000 3.512209 2.232386 3.442893 5.297614 3.538406 5.786267 7.253265 3.738317 4.103353 2.617434 3.256432 4.782907 5.225420 1.361230 3.973118 5.357602 0.000000 2.985199 5.804055 4.188745 6.957107 5.375497 5.175215 4.235580 4.741097 5.988017 6.381010 3.801362 5.830710 7.071373 6.053135 2.550086 1.529887 6.354615 0.000000 5.098914 6.115069 6.237841 2.885090 3.623335 1.388659 2.261997 4.047200 4.905487 4.890440 5.173951 2.492187 4.491845 5.963733 6.398328 6.767455 7.121215 6.077766 0.000000 3.215198 4.881207 4.777790 3.504927 3.001393 1.384191 1.306051 3.150391 4.500808 4.373403 3.672777 2.532680 4.812689 4.948426 4.340040 4.647671 5.962807 3.935214 2.221847 0.000000 3.788111 2.234575 4.103523 6.179914 4.516492 6.538315 7.744088 4.754166 5.359742 3.717739 3.952610 5.661315 6.551335 2.240986 3.773750 5.216044 1.434046 6.292789 7.913874 6.488697 0.000000 3.566357 1.361835 4.602909 5.615170 4.258138 5.979771 7.096632 4.791283 5.703001 3.586158 4.116665 5.170194 6.771170 2.197030 3.622857 5.133436 2.231413 5.951706 7.334175 5.872715 1.359041 0.000000 5.315375 6.791802 6.582567 4.121655 4.523656 2.191256 1.385198 4.699902 5.688944 5.893584 5.559801 3.570601 5.463922 6.779634 6.434018 6.532424 7.874192 5.576581 1.364724 2.146299 8.528000 7.896808 0.000000 4.412104 7.305899 5.238744 8.215885 6.694477 6.247800 4.925137 5.919008 7.026929 7.781270 5.037282 7.074569 8.053108 7.509512 3.916457 2.570268 7.749437 1.504666 6.944655 4.961671 7.690134 7.414412 6.222149 0.000000 5.187612 8.127951 5.551509 9.288313 7.591384 7.362763 6.145385 6.653537 7.583848 8.603991 5.631213 8.113528 8.699998 8.238732 4.496739 2.986955 8.283176 2.539102 8.081823 6.140723 8.187319 8.089875 7.395549 1.331788 0.000000 2.681992 4.688618 2.961374 3.722131 2.072477 2.377274 3.409464 1.091385 2.133264 3.411984 2.097020 2.559783 2.769483 4.090784 4.014506 4.396979 4.772809 4.371890 3.363255 2.482104 5.684197 5.595651 3.828144 5.400540 6.204861 0.000000 3.976800 4.618831 2.830494 4.665986 2.844416 4.771672 6.379510 2.171689 1.093060 2.824572 2.780559 3.977610 2.175639 3.351119 5.047428 5.836794 3.412646 6.514379 5.775356 5.287711 4.758634 5.297056 6.628018 7.630731 8.120168 3.045031 0.000000 3.965897 5.658889 2.579478 5.255205 3.418206 4.614014 5.751670 2.130836 1.091721 4.049206 2.684089 4.332450 2.169516 4.591213 4.987833 5.328486 4.704827 5.825533 5.442058 4.897004 5.868667 6.317766 6.034010 6.688904 7.090470 2.415395 1.737648 0.000000 4.271263 2.635793 5.059450 2.248971 2.073025 3.802127 5.840551 3.404213 3.952248 1.088531 4.167680 2.411310 4.133725 2.126296 5.461642 6.733848 3.361560 7.044210 4.853163 4.628594 4.282260 3.907572 5.948803 8.465074 9.380423 4.134012 3.792303 5.002120 0.000000 4.183182 3.319952 4.125424 3.286406 2.123332 4.338450 6.345577 2.758844 2.676905 1.092143 3.550442 3.055319 3.031204 2.113635 5.365929 6.533580 2.799050 7.078720 5.404133 5.122234 4.124895 4.301526 6.484050 8.418316 9.146267 3.711282 2.210984 3.706947 1.755778 0.000000 5.100619 6.305355 4.697354 3.978762 3.296141 3.540844 5.005935 2.792140 2.177677 4.186740 4.196447 3.378355 1.094582 5.366459 6.448442 6.853984 6.017788 6.864552 3.823209 4.381457 7.263543 7.356758 4.692491 7.724627 8.419763 2.568025 3.086891 2.536847 4.700795 3.893528 0.000000 5.135453 5.401334 4.860815 3.162202 2.711691 3.767642 5.746845 2.845977 2.187697 3.018270 4.282536 2.923813 1.093165 4.358161 6.521494 7.286938 5.075679 7.491817 4.305078 4.843716 6.408074 6.512062 5.461241 8.588487 9.338282 3.195834 2.549640 3.088393 3.379725 2.497966 1.764380 0.000000 5.833414 6.616761 4.885135 4.880265 4.009905 5.017407 6.656440 3.495345 2.170034 4.347500 4.699008 4.455788 1.092214 5.429492 7.084807 7.625574 5.793052 7.947276 5.459655 5.876184 7.174389 7.543153 6.418863 8.861082 9.404082 3.746248 2.516868 2.500000 4.939707 3.635138 1.765892 1.764997 0.000000 2.013809 3.488452 3.713043 6.199016 4.515471 5.277788 5.346931 4.381593 5.683142 4.915863 3.212369 5.269858 6.919374 4.063222 1.090588 2.176065 4.244273 2.813052 6.543884 4.442286 3.780046 3.283202 6.546320 4.214744 4.931106 4.636885 5.788390 5.884716 5.505382 5.731200 7.101682 7.048500 7.815997 0.000000 2.075752 3.721624 2.489196 6.623107 4.539468 5.854886 6.240662 4.030258 4.960447 4.743300 2.554391 5.637958 6.395969 3.763946 1.090138 2.174151 3.431001 3.499628 7.174537 5.234134 3.123824 3.326248 7.336396 4.735139 5.088965 4.515348 4.862982 4.995573 5.583609 5.272699 6.750060 6.675724 7.120561 1.778349 0.000000 3.384820 5.787234 3.981031 8.082470 6.166410 6.697820 6.223273 5.464551 6.506294 6.782223 4.072173 6.982133 7.862317 6.025962 2.118681 1.096214 5.877910 2.164940 7.806763 5.648016 5.501112 5.452349 7.526183 2.816023 2.910577 5.481117 6.714794 6.274262 7.565906 7.385591 7.921201 8.304834 8.618337 2.490946 2.465688 0.000000 2.764503 5.685413 2.673088 7.317220 5.262341 5.843485 5.554705 4.245059 5.090119 6.030148 2.933198 6.141227 6.432199 5.550402 2.143509 1.092918 5.433474 2.169975 6.905516 4.943901 5.494103 5.639828 6.718156 2.847453 2.959099 4.185706 5.409923 4.695859 6.932511 6.463578 6.453183 7.020021 7.112511 3.064939 2.470849 1.757180 0.000000 4.047282 3.271749 3.335038 5.761921 3.921239 6.244290 7.765645 3.854375 3.813466 3.026400 3.443726 5.231161 4.953065 2.177840 4.526265 5.758716 1.078249 6.840192 7.527604 6.496967 2.257564 3.278447 8.321785 8.150716 8.570872 4.925295 2.928163 4.311471 3.872805 2.813914 5.845821 4.914714 5.338539 4.991938 3.877666 6.291427 5.632950 0.000000 2.667937 5.579439 3.929378 6.105775 4.628505 4.192153 3.250539 3.987332 5.259367 5.791466 3.347667 4.960281 6.202910 5.707413 2.808629 2.163221 6.173013 1.096181 5.037010 2.960093 6.334579 5.970687 4.550066 2.114835 3.226480 3.456346 5.911539 5.145140 6.428169 6.466669 5.906015 6.618464 7.109739 3.165535 3.800912 3.070692 2.517461 6.627481 0.000000 3.254930 5.620730 4.883596 6.941366 5.575874 5.263481 4.255358 5.218443 6.596963 6.509706 4.337719 5.908920 7.630857 6.111643 2.753200 2.162969 6.516184 1.099176 6.166375 3.975438 6.292205 5.738853 5.635902 2.124984 3.238250 4.902798 7.080987 6.584052 7.041827 7.330616 7.440340 7.916785 8.574129 2.568237 3.767820 2.534707 3.073315 7.148641 1.740413 0.000000 5.902460 6.578774 6.878354 2.763650 3.997354 2.151948 3.322701 4.548607 5.157520 5.088189 5.844539 2.766603 4.439768 6.327323 7.265054 7.720868 7.514339 7.110743 1.075949 3.243363 8.411599 7.867085 2.244556 7.991856 9.102970 3.986441 5.980110 5.776273 4.914996 5.466297 3.778819 4.096291 5.308371 7.424593 7.967101 8.772629 7.810552 7.860219 6.066118 7.212624 0.000000 2.272149 4.188989 4.109486 3.893965 2.864102 2.149897 2.137032 2.917250 4.413393 4.104369 3.004818 2.839380 5.047490 4.365112 3.298571 3.707377 5.269611 3.143555 3.245446 1.077154 5.643789 5.028120 3.200597 4.370667 5.525714 2.486415 5.062903 4.773955 4.488052 4.931219 4.802592 5.120023 6.104325 3.365841 4.223963 4.678732 4.119710 5.868937 2.304625 3.140262 4.215967 0.000000 4.512683 3.274372 4.561299 7.251863 5.523499 7.538926 8.636020 5.609895 6.114698 4.743371 4.646550 6.706378 7.381894 3.287543 4.205172 5.524063 2.258368 6.748039 8.921475 7.408850 1.078245 2.180242 9.483995 8.061650 8.413173 6.529720 5.448334 6.501708 5.332482 5.047349 8.120706 7.312500 7.927863 4.233954 3.364062 5.622006 5.764476 2.744621 6.929789 6.770558 9.445787 6.512018 0.000000 4.114904 2.074005 5.419051 6.194303 5.039022 6.482840 7.388537 5.626751 6.662014 4.481048 4.897586 5.793170 7.712215 3.191401 3.940748 5.376929 3.300871 6.093727 7.801426 6.244934 2.241518 1.077092 8.258075 7.526019 8.230155 6.326672 6.325699 7.256976 4.659345 5.282214 8.227750 7.432171 8.531074 3.321164 3.757300 5.552921 6.044803 4.332266 6.231088 5.701837 8.383614 5.365966 2.744146 0.000000 6.321597 7.855328 7.535020 5.031622 5.579808 3.246917 2.153309 5.703300 6.602599 6.943825 6.558240 4.590136 6.268898 7.856388 7.378546 7.346177 8.948876 6.268379 2.199198 3.168252 9.599273 8.953806 1.078523 6.717036 7.869306 4.778630 7.580828 6.876644 6.965911 7.499528 5.399393 6.296972 7.153850 7.483407 8.309844 8.310940 7.513125 9.379812 5.268945 6.322434 2.768432 4.186396 10.548187 9.282458 0.000000 5.053568 7.863642 6.063099 8.353315 7.079674 6.262990 4.614734 6.402528 7.556636 8.267003 5.722883 7.259123 8.432004 8.124279 4.737991 3.531838 8.504634 2.191460 6.772033 4.928053 8.482199 8.087129 5.871108 1.088352 2.084951 5.747846 8.255769 7.261386 8.862833 8.946123 7.982881 8.933170 9.274272 4.913293 5.648340 3.827706 3.850328 8.949902 2.482495 2.496533 7.830561 4.516379 8.927382 8.153079 6.218822 0.000000 6.234623 9.194421 6.533378 10.179114 8.552607 8.163502 6.767267 7.586887 8.464800 9.617748 6.637640 9.007449 9.516070 9.301208 5.579780 4.071071 9.353912 3.514913 8.763211 6.925329 9.268196 9.168269 7.965968 2.106268 1.084124 7.059984 9.048561 7.911071 10.386033 10.144348 9.161728 10.195607 10.187454 5.987263 6.163886 3.940807 3.988027 9.616468 4.111051 4.125671 9.782224 6.406011 9.476847 9.287578 8.319451 2.411768 0.000000 5.032407 7.908442 5.084132 9.434999 7.556386 7.663088 6.722637 6.548160 7.371937 8.435897 5.365524 8.248182 8.607819 7.947470 4.182177 2.685656 7.820596 2.835841 8.508138 6.526694 7.684238 7.740383 7.968461 2.123077 1.084579 6.253576 7.786818 6.832529 9.283212 8.911978 8.450618 9.272402 9.250788 4.733600 4.561572 2.417159 2.472906 8.035556 3.594183 3.604680 9.498752 5.811091 7.800756 7.926354 8.537020 3.071780 1.842882 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2327878 0.2080225 0.1417179 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= 1.73D-06 NBF= 688 NBsUse= 688 1.00D-06 EigRej= -1.00D+00 NBFU= 688 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 712 712 712 712 712 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1165.25964122138 -1165.25964122118 0.000000000197 -1165.25964122 2 1.160498507559e+03 -7.419808954981e+03 2.742368671382e+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 5.0573 245.16 0.0302 0.000 89 93 0.12325 92 93 0.66106 92 94 -0.13890 -1165.07378873 2 Singlet-A 5.1511 240.70 0.0406 0.000 88 93 -0.15271 91 93 0.64703 91 94 -0.15022 3 Singlet-A 5.2852 234.59 0.0719 0.000 91 93 -0.10710 91 94 -0.26727 92 93 0.12471 92 94 0.58480 92 95 -0.13178 4 Singlet-A 5.3617 231.24 0.0098 0.000 91 93 0.13741 91 94 0.59543 91 95 -0.10560 92 94 0.30891 5 Singlet-A 5.4135 229.03 0.0042 0.000 85 94 -0.13026 88 93 0.32195 88 94 -0.17894 89 93 0.44495 89 94 0.21028 89 95 -0.10290 89 96 0.10049 91 93 0.14155 92 93 -0.15355 6 Singlet-A 5.4282 228.41 0.0013 0.000 85 94 -0.16575 88 93 -0.31745 89 94 0.51045 89 95 -0.10691 89 96 0.12259 91 93 -0.10719 92 94 -0.12145 7 Singlet-A 5.7294 216.40 0.0006 0.000 90 93 0.70313 8 Singlet-A 5.7496 215.64 0.0817 0.000 88 93 -0.40756 89 93 0.43389 89 94 -0.15061 91 95 -0.17341 92 95 0.17734 9 Singlet-A 5.7966 213.89 0.0137 0.000 88 93 -0.13449 89 93 0.16848 91 95 0.26121 91 96 0.35423 91 99 -0.10880 92 95 -0.30942 92 96 -0.31860 10 Singlet-A 5.8846 210.69 0.0020 0.000 90 94 -0.31279 91 95 0.36123 92 95 0.45095 92 97 0.10154 92 99 0.11759 PT26509.400S Sat Jan 22 01:57:34 2022 GINC-ESTREMERA PAULAPLA 22-Jan-2022 0 Electronic spectrum pefurazoate CONF780 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1165.2596412 RMSD=5.570e-09 PG=C01 [X(C18H23N3O4)] 0 -0.2565709291 -1.1981437249 -0.0112109478 0 -2.4330944855 -0.0154473055 -1.9660113981 0 -1.1273743958 -1.1924948957 2.0697798687 0 0.0817232106 3.3715722559 -1.3896128467 0 -0.5514741864 1.5767880696 -0.1052603844 0 1.7231415552 1.9653107859 -0.6397433867 0 3.5474865225 0.6978421389 -0.7658648892 0 -0.2576107394 0.8778633831 1.1593168421 0 -0.8597598534 1.5801304838 2.3877653847 0 -1.9717021585 1.8164916974 -0.4360430995 0 -0.6296991274 -0.6138840622 1.1359855617 0 0.3605770602 2.3824998952 -0.7445321054 0 -0.4197271658 3.0408172482 2.496866697 0 -2.705297778 0.5635025027 -0.7573096715 0 -0.4878472331 -2.6314131585 -0.1350095289 0 0.5809609342 -3.4460541525 0.5792446982 0 -3.6191652365 -0.1864677075 -0.0825215849 0 1.9988676116 -3.1513326193 0.0860582841 0 2.808894092 2.8308075745 -0.6189917363 0 2.2415914107 0.6865538879 -0.7491781372 0 -3.931496803 -1.3048241003 -0.9240778128 0 -3.1836306372 -1.1488296608 -2.048068452 0 3.9131350985 2.0308145044 -0.674984549 0 3.0918967267 -3.9809024904 0.7034082465 0 2.9516732379 -4.9318723888 1.6251750808 0 0.826989632 0.8876781308 1.2804260433 0 -1.9496817848 1.4991656164 2.3705613329 0 -0.5414456303 1.0161097226 3.266634437 0 -1.985843764 2.4923958151 -1.2891857296 0 -2.4763689011 2.3249039922 0.3883387662 0 0.6711158438 3.1216664097 2.5373087027 0 -0.7622941989 3.636061929 1.6463718978 0 -0.820555762 3.4966306138 3.4048877327 0 -0.4717742697 -2.800138943 -1.212346629 0 -1.4841085034 -2.8517080612 0.2488330861 0 0.3397253977 -4.5026774357 0.4148116211 0 0.504357547 -3.2687344755 1.6549579281 0 -4.006509507 0.0200004463 0.9023416534 0 2.2409827342 -2.096384914 0.2594865553 0 2.0435317726 -3.2756874594 -1.0051466543 0 2.6697196748 3.8967949742 -0.5746410176 0 1.5967130047 -0.1721469341 -0.8329964434 0 -4.6195451678 -2.1089555531 -0.7177442102 0 -3.0823057015 -1.7177931413 -2.9569908788 0 4.949607465 2.3286293828 -0.6594149329 0 4.0917557891 -3.7488645207 0.3415379934 0 3.8118033487 -5.4686909373 2.0090057813 0 1.9872573619 -5.2107402853 2.0355969381 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/CONF780/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 CONF780 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 2351.7414435034 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 -0.0593086853 0.000000 3.155514 0.000000 2.255849 4.402040 0.000000 4.785054 4.257751 5.853206 0.000000 2.792142 3.088382 3.568107 2.296029 0.000000 3.784410 4.791314 5.043679 2.287822 2.368649 0.000000 4.316841 6.141375 5.785204 4.421471 4.243869 2.224998 0.000000 2.383263 3.911318 2.423183 3.582007 1.474451 2.888345 4.268196 0.000000 3.719910 4.896593 2.803602 4.285352 2.512017 3.998194 5.490686 1.537806 0.000000 3.494307 2.430985 4.005751 2.746657 1.477810 3.703446 5.641064 2.522758 3.044040 0.000000 1.340389 3.637684 1.206003 4.771649 2.519098 3.916800 4.773525 1.537630 2.536450 3.190450 0.000000 3.706702 3.879016 4.786955 1.213323 1.374655 1.428849 3.604847 2.504142 3.456054 2.419723 3.673596 0.000000 4.928069 5.771627 4.313247 3.932629 2.988612 3.948028 5.645683 2.548272 1.529424 3.536886 3.905500 3.398371 0.000000 3.107463 1.367566 3.683179 4.006563 2.467969 4.646500 6.254233 3.124652 3.785636 1.487063 3.046131 3.564899 4.685145 0.000000 1.457078 3.738961 2.709350 6.159081 4.208787 5.125729 5.269330 3.747441 4.923394 4.698543 2.388718 5.121588 6.253448 3.938506 0.000000 2.470465 5.227994 3.196660 7.113766 5.194218 5.663336 5.270813 4.442516 5.532536 5.936437 3.129991 5.981053 6.837993 5.353729 1.521890 0.000000 3.512209 2.232386 3.442893 5.297614 3.538406 5.786267 7.253265 3.738317 4.103353 2.617434 3.256432 4.782907 5.225420 1.361230 3.973118 5.357602 0.000000 2.985199 5.804055 4.188745 6.957107 5.375497 5.175215 4.235580 4.741097 5.988017 6.381010 3.801362 5.830710 7.071373 6.053135 2.550086 1.529887 6.354615 0.000000 5.098914 6.115069 6.237841 2.885090 3.623335 1.388659 2.261997 4.047200 4.905487 4.890440 5.173951 2.492187 4.491845 5.963733 6.398328 6.767455 7.121215 6.077766 0.000000 3.215198 4.881207 4.777790 3.504927 3.001393 1.384191 1.306051 3.150391 4.500808 4.373403 3.672777 2.532680 4.812689 4.948426 4.340040 4.647671 5.962807 3.935214 2.221847 0.000000 3.788111 2.234575 4.103523 6.179914 4.516492 6.538315 7.744088 4.754166 5.359742 3.717739 3.952610 5.661315 6.551335 2.240986 3.773750 5.216044 1.434046 6.292789 7.913874 6.488697 0.000000 3.566357 1.361835 4.602909 5.615170 4.258138 5.979771 7.096632 4.791283 5.703001 3.586158 4.116665 5.170194 6.771170 2.197030 3.622857 5.133436 2.231413 5.951706 7.334175 5.872715 1.359041 0.000000 5.315375 6.791802 6.582567 4.121655 4.523656 2.191256 1.385198 4.699902 5.688944 5.893584 5.559801 3.570601 5.463922 6.779634 6.434018 6.532424 7.874192 5.576581 1.364724 2.146299 8.528000 7.896808 0.000000 4.412104 7.305899 5.238744 8.215885 6.694477 6.247800 4.925137 5.919008 7.026929 7.781270 5.037282 7.074569 8.053108 7.509512 3.916457 2.570268 7.749437 1.504666 6.944655 4.961671 7.690134 7.414412 6.222149 0.000000 5.187612 8.127951 5.551509 9.288313 7.591384 7.362763 6.145385 6.653537 7.583848 8.603991 5.631213 8.113528 8.699998 8.238732 4.496739 2.986955 8.283176 2.539102 8.081823 6.140723 8.187319 8.089875 7.395549 1.331788 0.000000 2.681992 4.688618 2.961374 3.722131 2.072477 2.377274 3.409464 1.091385 2.133264 3.411984 2.097020 2.559783 2.769483 4.090784 4.014506 4.396979 4.772809 4.371890 3.363255 2.482104 5.684197 5.595651 3.828144 5.400540 6.204861 0.000000 3.976800 4.618831 2.830494 4.665986 2.844416 4.771672 6.379510 2.171689 1.093060 2.824572 2.780559 3.977610 2.175639 3.351119 5.047428 5.836794 3.412646 6.514379 5.775356 5.287711 4.758634 5.297056 6.628018 7.630731 8.120168 3.045031 0.000000 3.965897 5.658889 2.579478 5.255205 3.418206 4.614014 5.751670 2.130836 1.091721 4.049206 2.684089 4.332450 2.169516 4.591213 4.987833 5.328486 4.704827 5.825533 5.442058 4.897004 5.868667 6.317766 6.034010 6.688904 7.090470 2.415395 1.737648 0.000000 4.271263 2.635793 5.059450 2.248971 2.073025 3.802127 5.840551 3.404213 3.952248 1.088531 4.167680 2.411310 4.133725 2.126296 5.461642 6.733848 3.361560 7.044210 4.853163 4.628594 4.282260 3.907572 5.948803 8.465074 9.380423 4.134012 3.792303 5.002120 0.000000 4.183182 3.319952 4.125424 3.286406 2.123332 4.338450 6.345577 2.758844 2.676905 1.092143 3.550442 3.055319 3.031204 2.113635 5.365929 6.533580 2.799050 7.078720 5.404133 5.122234 4.124895 4.301526 6.484050 8.418316 9.146267 3.711282 2.210984 3.706947 1.755778 0.000000 5.100619 6.305355 4.697354 3.978762 3.296141 3.540844 5.005935 2.792140 2.177677 4.186740 4.196447 3.378355 1.094582 5.366459 6.448442 6.853984 6.017788 6.864552 3.823209 4.381457 7.263543 7.356758 4.692491 7.724627 8.419763 2.568025 3.086891 2.536847 4.700795 3.893528 0.000000 5.135453 5.401334 4.860815 3.162202 2.711691 3.767642 5.746845 2.845977 2.187697 3.018270 4.282536 2.923813 1.093165 4.358161 6.521494 7.286938 5.075679 7.491817 4.305078 4.843716 6.408074 6.512062 5.461241 8.588487 9.338282 3.195834 2.549640 3.088393 3.379725 2.497966 1.764380 0.000000 5.833414 6.616761 4.885135 4.880265 4.009905 5.017407 6.656440 3.495345 2.170034 4.347500 4.699008 4.455788 1.092214 5.429492 7.084807 7.625574 5.793052 7.947276 5.459655 5.876184 7.174389 7.543153 6.418863 8.861082 9.404082 3.746248 2.516868 2.500000 4.939707 3.635138 1.765892 1.764997 0.000000 2.013809 3.488452 3.713043 6.199016 4.515471 5.277788 5.346931 4.381593 5.683142 4.915863 3.212369 5.269858 6.919374 4.063222 1.090588 2.176065 4.244273 2.813052 6.543884 4.442286 3.780046 3.283202 6.546320 4.214744 4.931106 4.636885 5.788390 5.884716 5.505382 5.731200 7.101682 7.048500 7.815997 0.000000 2.075752 3.721624 2.489196 6.623107 4.539468 5.854886 6.240662 4.030258 4.960447 4.743300 2.554391 5.637958 6.395969 3.763946 1.090138 2.174151 3.431001 3.499628 7.174537 5.234134 3.123824 3.326248 7.336396 4.735139 5.088965 4.515348 4.862982 4.995573 5.583609 5.272699 6.750060 6.675724 7.120561 1.778349 0.000000 3.384820 5.787234 3.981031 8.082470 6.166410 6.697820 6.223273 5.464551 6.506294 6.782223 4.072173 6.982133 7.862317 6.025962 2.118681 1.096214 5.877910 2.164940 7.806763 5.648016 5.501112 5.452349 7.526183 2.816023 2.910577 5.481117 6.714794 6.274262 7.565906 7.385591 7.921201 8.304834 8.618337 2.490946 2.465688 0.000000 2.764503 5.685413 2.673088 7.317220 5.262341 5.843485 5.554705 4.245059 5.090119 6.030148 2.933198 6.141227 6.432199 5.550402 2.143509 1.092918 5.433474 2.169975 6.905516 4.943901 5.494103 5.639828 6.718156 2.847453 2.959099 4.185706 5.409923 4.695859 6.932511 6.463578 6.453183 7.020021 7.112511 3.064939 2.470849 1.757180 0.000000 4.047282 3.271749 3.335038 5.761921 3.921239 6.244290 7.765645 3.854375 3.813466 3.026400 3.443726 5.231161 4.953065 2.177840 4.526265 5.758716 1.078249 6.840192 7.527604 6.496967 2.257564 3.278447 8.321785 8.150716 8.570872 4.925295 2.928163 4.311471 3.872805 2.813914 5.845821 4.914714 5.338539 4.991938 3.877666 6.291427 5.632950 0.000000 2.667937 5.579439 3.929378 6.105775 4.628505 4.192153 3.250539 3.987332 5.259367 5.791466 3.347667 4.960281 6.202910 5.707413 2.808629 2.163221 6.173013 1.096181 5.037010 2.960093 6.334579 5.970687 4.550066 2.114835 3.226480 3.456346 5.911539 5.145140 6.428169 6.466669 5.906015 6.618464 7.109739 3.165535 3.800912 3.070692 2.517461 6.627481 0.000000 3.254930 5.620730 4.883596 6.941366 5.575874 5.263481 4.255358 5.218443 6.596963 6.509706 4.337719 5.908920 7.630857 6.111643 2.753200 2.162969 6.516184 1.099176 6.166375 3.975438 6.292205 5.738853 5.635902 2.124984 3.238250 4.902798 7.080987 6.584052 7.041827 7.330616 7.440340 7.916785 8.574129 2.568237 3.767820 2.534707 3.073315 7.148641 1.740413 0.000000 5.902460 6.578774 6.878354 2.763650 3.997354 2.151948 3.322701 4.548607 5.157520 5.088189 5.844539 2.766603 4.439768 6.327323 7.265054 7.720868 7.514339 7.110743 1.075949 3.243363 8.411599 7.867085 2.244556 7.991856 9.102970 3.986441 5.980110 5.776273 4.914996 5.466297 3.778819 4.096291 5.308371 7.424593 7.967101 8.772629 7.810552 7.860219 6.066118 7.212624 0.000000 2.272149 4.188989 4.109486 3.893965 2.864102 2.149897 2.137032 2.917250 4.413393 4.104369 3.004818 2.839380 5.047490 4.365112 3.298571 3.707377 5.269611 3.143555 3.245446 1.077154 5.643789 5.028120 3.200597 4.370667 5.525714 2.486415 5.062903 4.773955 4.488052 4.931219 4.802592 5.120023 6.104325 3.365841 4.223963 4.678732 4.119710 5.868937 2.304625 3.140262 4.215967 0.000000 4.512683 3.274372 4.561299 7.251863 5.523499 7.538926 8.636020 5.609895 6.114698 4.743371 4.646550 6.706378 7.381894 3.287543 4.205172 5.524063 2.258368 6.748039 8.921475 7.408850 1.078245 2.180242 9.483995 8.061650 8.413173 6.529720 5.448334 6.501708 5.332482 5.047349 8.120706 7.312500 7.927863 4.233954 3.364062 5.622006 5.764476 2.744621 6.929789 6.770558 9.445787 6.512018 0.000000 4.114904 2.074005 5.419051 6.194303 5.039022 6.482840 7.388537 5.626751 6.662014 4.481048 4.897586 5.793170 7.712215 3.191401 3.940748 5.376929 3.300871 6.093727 7.801426 6.244934 2.241518 1.077092 8.258075 7.526019 8.230155 6.326672 6.325699 7.256976 4.659345 5.282214 8.227750 7.432171 8.531074 3.321164 3.757300 5.552921 6.044803 4.332266 6.231088 5.701837 8.383614 5.365966 2.744146 0.000000 6.321597 7.855328 7.535020 5.031622 5.579808 3.246917 2.153309 5.703300 6.602599 6.943825 6.558240 4.590136 6.268898 7.856388 7.378546 7.346177 8.948876 6.268379 2.199198 3.168252 9.599273 8.953806 1.078523 6.717036 7.869306 4.778630 7.580828 6.876644 6.965911 7.499528 5.399393 6.296972 7.153850 7.483407 8.309844 8.310940 7.513125 9.379812 5.268945 6.322434 2.768432 4.186396 10.548187 9.282458 0.000000 5.053568 7.863642 6.063099 8.353315 7.079674 6.262990 4.614734 6.402528 7.556636 8.267003 5.722883 7.259123 8.432004 8.124279 4.737991 3.531838 8.504634 2.191460 6.772033 4.928053 8.482199 8.087129 5.871108 1.088352 2.084951 5.747846 8.255769 7.261386 8.862833 8.946123 7.982881 8.933170 9.274272 4.913293 5.648340 3.827706 3.850328 8.949902 2.482495 2.496533 7.830561 4.516379 8.927382 8.153079 6.218822 0.000000 6.234623 9.194421 6.533378 10.179114 8.552607 8.163502 6.767267 7.586887 8.464800 9.617748 6.637640 9.007449 9.516070 9.301208 5.579780 4.071071 9.353912 3.514913 8.763211 6.925329 9.268196 9.168269 7.965968 2.106268 1.084124 7.059984 9.048561 7.911071 10.386033 10.144348 9.161728 10.195607 10.187454 5.987263 6.163886 3.940807 3.988027 9.616468 4.111051 4.125671 9.782224 6.406011 9.476847 9.287578 8.319451 2.411768 0.000000 5.032407 7.908442 5.084132 9.434999 7.556386 7.663088 6.722637 6.548160 7.371937 8.435897 5.365524 8.248182 8.607819 7.947470 4.182177 2.685656 7.820596 2.835841 8.508138 6.526694 7.684238 7.740383 7.968461 2.123077 1.084579 6.253576 7.786818 6.832529 9.283212 8.911978 8.450618 9.272402 9.250788 4.733600 4.561572 2.417159 2.472906 8.035556 3.594183 3.604680 9.498752 5.811091 7.800756 7.926354 8.537020 3.071780 1.842882 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2327878 0.2080225 0.1417179 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= 1.91D-06 NBF= 1182 NBsUse= 1181 1.00D-06 EigRej= 9.45D-07 NBFU= 1181 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1321 1321 1321 1321 1321 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1165.26594361132 -1165.33996282756 -0.074019216236 -1165.33989859434 0.000064233214 -1165.34025992179 -0.000361327449 -1165.34034505692 -0.000085135130 -1165.34035265695 -0.000007600027 -1165.34035326615 -0.000000609197 -1165.34035332567 -0.000000059529 -1165.34035333644 -0.000000010766 -1165.34035333693 -0.000000000488 -1165.34035333728 -0.000000000348 -1165.34035333720 0.000000000073 -1165.34035334 12 1.160145885145e+03 -7.419896946863e+03 2.742728573563e+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. PT23427.500S Sat Jan 22 02:46:28 2022 GINC-ESTREMERA PAULAPLA 22-Jan-2022 0 Single Point pefurazoate CONF780 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1165.3403533 RMSD=2.744e-09 Dipole=-1.1080113,-0.3952477,0.484752 Quadrupole=0.3699055,2.2760009,-2.6459064,4.3019512,2.537781,10.442777 PG=C01 [X(C18H23N3O4)] 0 -0.2565709291 -1.1981437249 -0.0112109478 0 -2.4330944855 -0.0154473055 -1.9660113981 0 -1.1273743958 -1.1924948957 2.0697798687 0 0.0817232106 3.3715722559 -1.3896128467 0 -0.5514741864 1.5767880696 -0.1052603844 0 1.7231415552 1.9653107859 -0.6397433867 0 3.5474865225 0.6978421389 -0.7658648892 0 -0.2576107394 0.8778633831 1.1593168421 0 -0.8597598534 1.5801304838 2.3877653847 0 -1.9717021585 1.8164916974 -0.4360430995 0 -0.6296991274 -0.6138840622 1.1359855617 0 0.3605770602 2.3824998952 -0.7445321054 0 -0.4197271658 3.0408172482 2.496866697 0 -2.705297778 0.5635025027 -0.7573096715 0 -0.4878472331 -2.6314131585 -0.1350095289 0 0.5809609342 -3.4460541525 0.5792446982 0 -3.6191652365 -0.1864677075 -0.0825215849 0 1.9988676116 -3.1513326193 0.0860582841 0 2.808894092 2.8308075745 -0.6189917363 0 2.2415914107 0.6865538879 -0.7491781372 0 -3.931496803 -1.3048241003 -0.9240778128 0 -3.1836306372 -1.1488296608 -2.048068452 0 3.9131350985 2.0308145044 -0.674984549 0 3.0918967267 -3.9809024904 0.7034082465 0 2.9516732379 -4.9318723888 1.6251750808 0 0.826989632 0.8876781308 1.2804260433 0 -1.9496817848 1.4991656164 2.3705613329 0 -0.5414456303 1.0161097226 3.266634437 0 -1.985843764 2.4923958151 -1.2891857296 0 -2.4763689011 2.3249039922 0.3883387662 0 0.6711158438 3.1216664097 2.5373087027 0 -0.7622941989 3.636061929 1.6463718978 0 -0.820555762 3.4966306138 3.4048877327 0 -0.4717742697 -2.800138943 -1.212346629 0 -1.4841085034 -2.8517080612 0.2488330861 0 0.3397253977 -4.5026774357 0.4148116211 0 0.504357547 -3.2687344755 1.6549579281 0 -4.006509507 0.0200004463 0.9023416534 0 2.2409827342 -2.096384914 0.2594865553 0 2.0435317726 -3.2756874594 -1.0051466543 0 2.6697196748 3.8967949742 -0.5746410176 0 1.5967130047 -0.1721469341 -0.8329964434 0 -4.6195451678 -2.1089555531 -0.7177442102 0 -3.0823057015 -1.7177931413 -2.9569908788 0 4.949607465 2.3286293828 -0.6594149329 0 4.0917557891 -3.7488645207 0.3415379934 0 3.8118033487 -5.4686909373 2.0090057813 0 1.9872573619 -5.2107402853 2.0355969381