Gaussian 16 GINC-BELVIS27 APULGAR Optimization cumyluron CONF42 water EM64L-G16RevC.01 23-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 40 40 80 80 584 (5D, 7F) 6-311+G(d,p) 114 114 C1[X(C17H19ClN2O)] C1[X(C17H19ClN2O)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 283.6476999999998 0 1 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;3;4;2;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nCl0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.1417,-.7569,2.9286;1.0918,-1.6082,-.9357;2.0725,-.592,.8443;.3257,-2.0564,1.1541;2.8752,.354,.0677;1.9765,1.1643,-.8668;4.0019,-.3766,-.6603;3.5038,1.3187,1.0766;2.3377,1.4619,-2.176;.7614,1.6611,-.3911;1.1573,-1.4132,.2763;-.9755,-2.4926,.6817;1.5074,2.2231,-2.992;-.0696,2.418,-1.2018;.2988,2.7013,-2.5116;-1.8732,-1.344,.292;-2.4233,-.4781,1.2346;-2.1428,-1.0775,-1.048;-3.2041,.6087,.8749;-2.9251,.0017,-1.4315;-3.4516,.8494,-.4683;4.6928,.3277,-1.1235;3.6383,-1.0491,-1.4355;4.1505,.7839,1.7749;2.7436,1.8494,1.6522;4.1101,2.0599,.5576;1.9514,-.3665,1.8207;3.2699,1.0969,-2.5857;.4471,1.4486,.6244;.3321,-1.7145,2.1041;-1.4297,-3.0875,1.4729;-.852,-3.1613,-.1677;1.8086,2.4324,-4.0106;-1.0085,2.7867,-.809;-.3508,3.2876,-3.1482;-1.7322,-1.7366,-1.8024;-3.6178,1.259,1.6337;-3.1154,.1841,-2.4806;-4.0594,1.6973,-.7544;4.5732,-.9646,.0579; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-5097654/Gau-21165.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-5097654/" chk=/home/apulgar/almacen/pesticidas/unknown_herbicides/cumyluron/gaussian/wate #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization cumyluron CONF42 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 35 16 14 14 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 34.9688527 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 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 -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 1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 12 12 12 13 13 14 14 15 16 16 17 18 18 19 19 20 20 21 17 11 5 11 27 11 12 30 6 7 8 9 10 22 23 40 24 25 26 13 28 14 29 16 31 32 15 33 15 34 35 17 18 19 20 36 21 37 21 38 39 1.7397 1.2294 1.4637 1.3544 1.0095 1.3696 1.4513 1.0097 1.5289 1.5274 1.5309 1.3904 1.3963 1.0899 1.0887 1.0899 1.0917 1.0913 1.0892 1.3909 1.0817 1.3858 1.0841 1.509 1.0892 1.0881 1.3857 1.0826 1.3898 1.0825 1.0822 1.3932 1.3926 1.3857 1.387 1.0826 1.3869 1.0816 1.3869 1.0817 1.0818 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 11 11 11 12 3 3 3 6 6 7 5 5 9 5 5 5 22 22 23 5 5 5 24 24 25 6 6 13 6 6 14 2 2 3 4 4 4 16 16 31 9 9 15 10 10 15 13 13 14 12 12 17 1 1 16 16 16 20 17 17 21 18 18 21 19 19 20 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 11 27 27 12 30 30 6 7 8 7 8 8 9 10 10 22 23 40 23 40 40 24 25 26 25 26 26 13 28 28 14 29 29 3 4 4 16 31 32 31 32 32 15 33 33 15 34 34 14 35 35 17 18 18 16 19 19 20 36 36 21 37 37 21 38 38 20 39 39 122.6797 115.7598 117.3899 118.482 116.1073 114.4433 110.1488 110.3821 106.4262 113.3152 108.0677 108.2199 122.4295 119.4653 118.0825 111.163 112.8566 109.3059 107.9571 107.2387 108.12 110.8578 111.5927 110.08 108.2704 107.9655 107.951 120.9629 120.5507 118.484 121.1185 120.1119 118.7663 123.0644 121.6692 115.2322 112.8735 107.5496 109.6979 110.8105 109.4951 106.1827 120.4041 119.4538 120.1398 120.2458 119.5932 120.1609 119.1825 120.4354 120.3821 122.2247 120.6198 117.1091 119.6906 118.0117 122.2967 121.6096 118.7224 119.6673 119.2149 120.3294 120.4554 119.8459 119.907 120.2449 119.9216 119.5012 120.5766 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 27 27 27 5 5 27 27 12 12 30 30 11 11 11 30 30 30 3 3 7 7 8 8 3 3 3 6 6 6 8 8 8 3 3 3 6 6 6 7 7 7 5 5 10 10 5 5 9 9 6 6 28 28 6 6 29 29 4 4 31 31 32 32 9 9 33 33 10 10 34 34 12 12 18 18 12 12 17 17 1 1 16 16 16 16 36 36 17 17 37 37 18 18 38 38 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 5 5 5 5 5 5 11 11 11 11 11 11 11 11 12 12 12 12 12 12 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 16 16 16 16 16 16 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 6 7 8 6 7 8 2 4 2 4 2 3 2 3 16 31 32 16 31 32 9 10 9 10 9 10 22 23 40 22 23 40 22 23 40 24 25 26 24 25 26 24 25 26 13 28 13 28 14 29 14 29 15 33 15 33 15 34 15 34 17 18 17 18 17 18 14 35 14 35 13 35 13 35 1 19 1 19 20 36 20 36 21 37 21 37 21 38 21 38 20 39 20 39 19 39 19 39 49.0282 -76.8506 165.9379 -107.3807 126.7405 9.529 13.4855 -168.6144 169.5352 -12.5646 -26.9702 155.0975 -169.1687 12.899 -64.6212 172.842 57.7739 78.1801 -44.3566 -159.4247 -138.7414 43.0248 -14.5399 167.2263 105.3756 -72.8582 -171.7097 66.8267 -53.5235 64.2159 -57.2478 -177.598 -55.6128 -177.0765 62.5733 61.1989 -59.5721 -179.4132 179.4879 58.7169 -61.1242 -57.4413 -178.2123 61.9466 -178.7825 1.7921 -0.5254 -179.9508 178.9418 -1.7301 0.6314 179.9595 0.0175 -179.437 179.4546 0.0001 -0.2288 179.7012 -179.5657 0.3643 -70.4913 106.96 50.2025 -132.3462 167.0 -15.5487 0.3968 -179.5603 179.8476 -0.1096 -0.2921 179.6651 179.7783 -0.2645 -3.0321 177.3524 179.4319 -0.1836 -177.6132 2.7113 -0.0354 -179.7108 -179.599 0.1982 0.0227 179.8199 0.4126 179.8817 -179.915 -0.4459 0.3599 -179.9196 -179.437 0.2834 -0.5737 179.7088 179.959 0.2416 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 605 A 584 A 925 605 1853.7753271441 40 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= 584 RedAO= T EigKep= 1.01D-06 NBF= 584 NBsUse= 582 1.00D-06 EigRej= 8.87D-07 NBFU= 582 Berny optimization. local minimum Step number 20 out of a maximum of 218 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00207 0.00357 0.00386 0.00436 0.00730 0.00828 0.01003 0.01435 0.01579 0.01930 0.02141 0.02168 0.02211 0.02213 0.02222 0.02230 0.02245 0.02250 0.02253 0.02255 0.02259 0.02265 0.02271 0.02276 0.02311 0.02459 0.02775 0.04273 0.05504 0.05562 0.05663 0.05712 0.05860 0.05997 0.06546 0.06756 0.07610 0.08302 0.10254 0.13661 0.14344 0.14626 0.15570 0.15852 0.15960 0.15978 0.15994 0.15999 0.15999 0.16000 0.16000 0.16008 0.16011 0.16011 0.16027 0.16071 0.16249 0.16804 0.19494 0.20562 0.22000 0.22008 0.22022 0.22854 0.23292 0.23438 0.24205 0.24915 0.25595 0.27691 0.29126 0.29951 0.30549 0.31556 0.32478 0.33496 0.34197 0.34657 0.34708 0.34866 0.34916 0.34928 0.34988 0.35317 0.35423 0.35635 0.35699 0.35728 0.35743 0.35787 0.35798 0.35834 0.36017 0.37128 0.37331 0.39225 0.43050 0.43053 0.43681 0.43999 0.45718 0.46125 0.46704 0.47093 0.47463 0.47692 0.47717 0.47906 0.48162 0.49243 0.49817 0.57575 0.61256 0.91134 -1.28821910e-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 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 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 3.35462 2.34232 2.80602 2.58453 1.91261 2.60833 2.77481 1.91211 2.91142 2.90168 2.90926 2.64163 2.65034 2.06278 2.05917 2.06352 2.06665 2.06634 2.06237 2.64078 2.04531 2.63076 2.04877 2.86638 2.06031 2.05686 2.63230 2.04971 2.63786 2.04791 2.04896 2.64376 2.64506 2.62785 2.63210 2.04843 2.63263 2.04584 2.63227 2.04777 2.04770 2.13070 1.99816 2.01638 2.06453 2.00958 1.99085 1.92346 1.91236 1.85245 1.97864 1.89172 1.90068 2.13359 2.08763 2.06147 1.93277 1.94813 1.90276 1.89860 1.88310 1.89704 1.92814 1.93666 1.91273 1.89964 1.89571 1.89008 2.10988 2.10201 2.07126 2.11451 2.09239 2.07613 2.14804 2.12037 2.01409 1.98361 1.86682 1.90014 1.92885 1.90576 1.87532 2.10163 2.08511 2.09643 2.09819 2.08673 2.09820 2.08066 2.10191 2.10060 2.14546 2.09842 2.03900 2.09383 2.04939 2.13995 2.12397 2.06607 2.09313 2.07858 2.09681 2.10779 2.09230 2.09213 2.09873 2.09257 2.08551 2.10508 0.87687 -1.31191 2.92163 -1.69934 2.39506 0.34542 0.33043 -2.85068 2.90122 -0.27990 -0.45542 2.72501 -2.89595 0.28448 -1.07727 3.07231 1.05090 1.37045 -0.76316 -2.78457 -2.48203 0.69401 -0.33145 2.84459 1.78092 -1.32622 -2.99240 1.17268 -0.92318 1.13411 -0.98399 -3.07985 -0.97321 -3.09131 1.09601 1.06450 -1.04405 -3.13054 3.13037 1.02183 -1.06466 -0.99293 -3.10147 1.09522 -3.11613 0.03629 -0.00849 -3.13926 3.11830 -0.04258 0.00974 3.13205 0.00225 -3.13271 3.13320 -0.00175 -0.00472 3.12512 -3.12720 0.00264 -1.17714 1.93699 0.92179 -2.24726 2.98100 -0.18806 0.00299 -3.13289 3.13791 0.00202 -0.00177 3.13412 -3.13153 0.00436 -0.02988 3.11819 3.13830 0.00319 -3.11777 0.01713 -0.00201 3.13290 -3.13862 0.00730 -0.00335 -3.14062 0.00106 3.13527 -3.13375 0.00047 0.00223 -3.13242 3.13947 0.00482 -0.00113 3.13344 -3.13532 -0.00075 -0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -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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0.00013 -0.00010 0.00006 -0.00002 -0.00003 -0.00011 -0.00004 0.00015 0.00016 0.00002 -0.00018 -0.00004 -0.00004 0.00009 0.00009 -0.00010 0.00001 -0.00005 0.00003 0.00002 0.00004 -0.00009 0.00005 -0.00476 -0.00450 -0.00446 0.00250 0.00277 0.00281 0.00815 0.00807 0.00079 0.00071 0.00586 0.00595 0.00038 0.00047 -0.00303 -0.00281 -0.00299 0.00246 0.00268 0.00250 0.00634 0.00506 0.00617 0.00489 0.00625 0.00497 -0.00094 -0.00100 -0.00080 -0.00068 -0.00074 -0.00054 -0.00096 -0.00102 -0.00082 -0.00057 -0.00060 -0.00064 -0.00057 -0.00060 -0.00064 -0.00058 -0.00061 -0.00065 -0.00135 -0.00117 -0.00010 0.00008 0.00130 0.00132 0.00006 0.00009 0.00006 0.00019 -0.00012 0.00001 0.00002 -0.00005 0.00000 -0.00007 -0.00053 -0.00040 -0.00077 -0.00064 -0.00053 -0.00040 0.00003 0.00006 -0.00011 -0.00008 -0.00007 -0.00010 0.00001 -0.00003 0.00019 0.00011 0.00006 -0.00002 -0.00007 0.00008 0.00005 0.00020 -0.00013 -0.00008 -0.00005 -0.00000 -0.00002 -0.00012 -0.00017 -0.00027 0.00008 0.00012 0.00004 0.00008 -0.00005 -0.00009 0.00005 0.00001 0.00000 -0.00001 0.00002 0.00001 -0.00000 0.00003 -0.00000 0.00000 0.00001 -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 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00002 -0.00002 0.00000 -0.00001 -0.00003 -0.00002 -0.00001 0.00001 -0.00000 0.00001 0.00001 -0.00001 0.00002 -0.00002 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -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 -0.00005 -0.00006 -0.00005 -0.00006 -0.00006 -0.00005 0.00013 0.00011 0.00013 0.00011 0.00005 0.00007 0.00014 0.00016 -0.00012 -0.00014 -0.00013 -0.00021 -0.00023 -0.00022 0.00015 0.00009 0.00015 0.00010 0.00015 0.00009 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00002 -0.00001 -0.00002 -0.00004 -0.00004 0.00001 0.00001 0.00004 0.00003 -0.00001 -0.00002 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00003 -0.00003 -0.00002 -0.00002 -0.00002 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00002 0.00002 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00000 3.35462 2.34231 2.80604 2.58454 1.91260 2.60836 2.77481 1.91211 2.91143 2.90167 2.90925 2.64162 2.65034 2.06278 2.05917 2.06352 2.06665 2.06634 2.06237 2.64078 2.04531 2.63076 2.04877 2.86639 2.06031 2.05686 2.63230 2.04971 2.63786 2.04791 2.04896 2.64376 2.64507 2.62785 2.63210 2.04842 2.63263 2.04584 2.63227 2.04777 2.04770 2.13072 1.99813 2.01638 2.06452 2.00955 1.99083 1.92345 1.91237 1.85245 1.97864 1.89173 1.90067 2.13361 2.08761 2.06147 1.93277 1.94813 1.90276 1.89860 1.88311 1.89704 1.92813 1.93666 1.91273 1.89964 1.89571 1.89008 2.10987 2.10200 2.07126 2.11451 2.09238 2.07613 2.14804 2.12036 2.01409 1.98362 1.86682 1.90012 1.92886 1.90576 1.87531 2.10163 2.08512 2.09642 2.09819 2.08673 2.09820 2.08066 2.10191 2.10060 2.14546 2.09842 2.03900 2.09382 2.04939 2.13995 2.12397 2.06606 2.09314 2.07858 2.09681 2.10779 2.09230 2.09214 2.09872 2.09257 2.08551 2.10508 0.87682 -1.31196 2.92159 -1.69940 2.39500 0.34536 0.33056 -2.85057 2.90135 -0.27979 -0.45537 2.72508 -2.89581 0.28464 -1.07739 3.07217 1.05078 1.37023 -0.76339 -2.78478 -2.48188 0.69410 -0.33130 2.84469 1.78107 -1.32613 -2.99242 1.17267 -0.92319 1.13410 -0.98400 -3.07986 -0.97323 -3.09133 1.09600 1.06448 -1.04406 -3.13055 3.13035 1.02181 -1.06469 -0.99294 -3.10148 1.09521 -3.11617 0.03625 -0.00848 -3.13924 3.11834 -0.04254 0.00973 3.13203 0.00225 -3.13271 3.13320 -0.00175 -0.00472 3.12512 -3.12719 0.00264 -1.17717 1.93696 0.92178 -2.24728 2.98098 -0.18808 0.00298 -3.13289 3.13789 0.00202 -0.00176 3.13412 -3.13151 0.00436 -0.02989 3.11818 3.13829 0.00318 -3.11775 0.01715 -0.00199 3.13291 -3.13863 0.00729 -0.00336 -3.14062 0.00105 3.13526 -3.13375 0.00045 0.00225 -3.13241 3.13948 0.00483 -0.00114 3.13344 -3.13532 -0.00074 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000002 0.000429 0.000115 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.728197e-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 1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 12 12 12 13 13 14 14 15 16 16 17 18 18 19 19 20 20 21 17 11 5 11 27 11 12 30 6 7 8 9 10 22 23 40 24 25 26 13 28 14 29 16 31 32 15 33 15 34 35 17 18 19 20 36 21 37 21 38 39 1.7752 1.2395 1.4849 1.3677 1.0121 1.3803 1.4684 1.0118 1.5407 1.5355 1.5395 1.3979 1.4025 1.0916 1.0897 1.092 1.0936 1.0935 1.0914 1.3974 1.0823 1.3921 1.0842 1.5168 1.0903 1.0884 1.393 1.0847 1.3959 1.0837 1.0843 1.399 1.3997 1.3906 1.3928 1.084 1.3931 1.0826 1.3929 1.0836 1.0836 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 11 11 11 12 3 3 3 6 6 7 5 5 9 5 5 5 22 22 23 5 5 5 24 24 25 6 6 13 6 6 14 2 2 3 4 4 4 16 16 31 9 9 15 10 10 15 13 13 14 12 12 17 1 1 16 16 16 20 17 17 21 18 18 21 19 19 20 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 11 27 27 12 30 30 6 7 8 7 8 8 9 10 10 22 23 40 23 40 40 24 25 26 25 26 26 13 28 28 14 29 29 3 4 4 16 31 32 31 32 32 15 33 33 15 34 34 14 35 35 17 18 18 16 19 19 20 36 36 21 37 37 21 38 38 20 39 39 122.0799 114.4859 115.53 118.2889 115.1403 114.0675 110.2063 109.5703 106.1377 113.3675 108.3878 108.9007 122.2459 119.6125 118.1133 110.7394 111.6195 109.0199 108.7815 107.8939 108.6924 110.4742 110.9623 109.5912 108.8415 108.6163 108.2936 120.8869 120.436 118.6742 121.1525 119.885 118.9534 123.0734 121.4881 115.3988 113.6526 106.9609 108.8698 110.5149 109.1918 107.4477 120.4143 119.4682 120.1164 120.2175 119.5609 120.2181 119.2131 120.4306 120.3555 122.9256 120.2308 116.8261 119.9674 117.4215 122.6101 121.6944 118.3768 119.9277 119.0939 120.1383 120.7673 119.88 119.8705 120.2482 119.8952 119.4911 120.6124 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 11 27 27 27 5 5 27 27 12 12 30 30 11 11 11 30 30 30 3 3 7 7 8 8 3 3 3 6 6 6 8 8 8 3 3 3 6 6 6 7 7 7 5 5 10 10 5 5 9 9 6 6 28 28 6 6 29 29 4 4 31 31 32 32 9 9 33 33 10 10 34 34 12 12 18 18 12 12 17 17 1 1 16 16 16 16 36 36 17 17 37 37 18 18 38 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 5 5 5 5 5 5 11 11 11 11 11 11 11 11 12 12 12 12 12 12 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 16 16 16 16 16 16 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 6 7 8 6 7 8 2 4 2 4 2 3 2 3 16 31 32 16 31 32 9 10 9 10 9 10 22 23 40 22 23 40 22 23 40 24 25 26 24 25 26 24 25 26 13 28 13 28 14 29 14 29 15 33 15 33 15 34 15 34 17 18 17 18 17 18 14 35 14 35 13 35 13 35 1 19 1 19 20 36 20 36 21 37 21 37 21 38 21 38 20 39 20 39 19 39 19 50.2411 -75.1668 167.3973 -97.3652 137.2269 19.791 18.9323 -163.3322 166.2277 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0491609427 PCM SMD-Coulomb. 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AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;3;4;2;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nCl0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.8931,-1.3621,-1.6295;-.7354,-1.0068,1.843;-1.4522,-1.8679,-.1575;.6849,-2.325,.629;-2.6363,-.9835,-.3017;-2.1996,.4939,-.307;-3.6602,-1.312,.7944;-3.2517,-1.3129,-1.6739;-2.9499,1.4957,.3156;-1.0332,.8693,-.9893;-.5181,-1.6769,.8231;1.8797,-1.7878,1.2923;-2.5426,2.8316,.2675;-.6237,2.199,-1.038;-1.3778,3.1899,-.4072;2.2349,-.3785,.8582;2.6799,-.0695,-.4316;2.0937,.6905,1.7507;2.9778,1.2289,-.8306;2.3842,2.0001,1.3758;2.8263,2.2699,.0827;-4.5981,-.782,.6186;-3.2879,-1.0477,1.7838;-3.5642,-2.3603,-1.7116;-2.5345,-1.1292,-2.4786;-4.126,-.6822,-1.8438;-1.0993,-2.242,-1.0292;-3.8553,1.2478,.8543;-.4248,.1147,-1.4749;.849,-2.6537,-.3138;2.6995,-2.4728,1.0744;1.7207,-1.8012,2.369;-3.1379,3.5892,.7657;.2902,2.4582,-1.5596;-1.0573,4.2252,-.4379;1.7426,.4806,2.7546;3.3186,1.4228,-1.8398;2.2587,2.8061,2.0891;3.0484,3.2852,-.2239;-3.8714,-2.3832,.7746; 0.4026869 0.2485740 0.1996594 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= 603 603 603 603 603 MxSgAt= 40 MxSgA2= 40. 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= 584 RedAO= T EigKep= 1.52D-06 NBF= 584 NBsUse= 581 1.00D-06 EigRej= 9.87D-07 NBFU= 581 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= 604 604 604 604 604 MxSgAt= 40 MxSgA2= 40. 1 3.31329869e-01 -2.41716132e-01 -1.72810483e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 17 8 7 7 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 0.001864575 -0.001311926 0.014937954 -0.001005342 -0.002859442 -0.016305235 0.002964545 -0.000978514 0.005838446 0.001376786 -0.004733762 0.007030674 0.004370243 0.004257940 -0.002249360 -0.000347924 0.000382301 0.000084716 0.004596069 -0.003591826 -0.002628774 0.002662691 0.003790571 0.004492148 0.005052048 -0.001301108 -0.002805517 -0.002106192 -0.000124502 0.004876174 0.001909335 0.000502228 0.008295075 -0.006676545 -0.006971489 -0.002055681 0.001417755 0.000587591 -0.004671085 -0.004212297 0.001968232 0.002129354 -0.003332484 0.002984397 -0.002651088 0.000529364 -0.002122877 -0.000472521 -0.000961121 0.001635285 -0.006370986 0.000404433 -0.003177595 -0.004423644 -0.002340252 0.003684041 0.002529026 -0.000322888 0.000826365 -0.004458339 -0.002880618 0.003442142 -0.001393536 0.000389577 0.001506303 -0.000391104 -0.002248368 -0.000656994 -0.000313222 0.000809794 -0.001605500 0.000795317 -0.001706067 0.000263503 0.000217824 0.000513294 0.000854070 -0.001364539 -0.001081767 0.000041747 0.000916297 0.000315510 -0.000275535 -0.000016224 0.000318065 -0.000904036 0.000290517 0.000311402 0.001379610 0.001409606 -0.000493484 0.000248058 0.001221518 0.001333386 0.000677549 -0.001166062 0.000458061 0.000401877 -0.001426313 -0.001351240 0.000015095 0.000386384 -0.000957686 0.000817808 -0.000861499 0.000995086 -0.000604321 -0.000297638 -0.000032442 0.000352994 0.001022929 -0.000192663 0.000238578 -0.001394370 -0.000627787 0.001226320 -0.000383621 0.000285149 -0.000865178 0.001626395 0.016305235 0.003229383 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1304.53078165144 -1304.53098991679 -0.000208265352 -1304.53098832721 0.000001589587 -1304.53099310867 -0.000004781462 -1304.53099314241 -0.000000033741 -1304.53099315467 -0.000000012262 -1304.53099315551 -0.000000000843 -1304.53099315575 -0.000000000234 -1304.53099315561 0.000000000142 -1304.53099315568 -0.000000000076 -1304.53099316 10 1.299666567452e+03 -6.769857114112e+03 2.309792248431e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774125121 LenY= 3773758491 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) PT166448.400S 2023-05-23T11:52:58.000 Mulliken charges: 1 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 Cl O N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.210306 -0.495612 -0.136301 -0.135459 0.237189 1.000289 -0.568198 -0.591273 -0.512280 -0.510030 0.121648 -0.878360 -0.233960 -0.066615 -0.477805 0.376936 0.186115 -0.211857 -0.403695 -0.151811 -0.218097 0.155974 0.166204 0.166183 0.170747 0.166821 0.301759 0.155050 0.162278 0.282346 0.221059 0.194463 0.158572 0.159877 0.157860 0.158607 0.179885 0.166353 0.169206 0.165629 -0.00000 -101.56004 -19.09442 -14.33365 -14.33106 -10.30196 -10.24161 -10.22786 -10.21147 -10.19692 -10.18650 -10.18279 -10.18226 -10.18218 -10.17892 -10.17265 -10.17183 -10.17068 -10.17059 -10.17009 -10.15924 -10.15211 -9.47487 -7.23913 -7.22986 -7.22952 -1.05677 -0.94053 -0.91931 -0.89381 -0.85676 -0.84213 -0.79691 -0.77315 -0.74649 -0.74128 -0.73487 -0.69366 -0.68986 -0.62542 -0.61718 -0.60826 -0.60141 -0.58596 -0.56580 -0.55732 -0.52603 -0.51763 -0.48788 -0.48019 -0.46965 -0.46306 -0.45868 -0.44821 -0.44429 -0.43946 -0.43635 -0.43197 -0.42073 -0.41372 -0.39968 -0.39743 -0.39027 -0.38470 -0.37713 -0.37253 -0.36690 -0.36327 -0.35755 -0.35132 -0.34263 -0.33510 -0.33356 -0.32604 -0.29024 -0.27970 -0.26539 -0.25865 -0.25621 -0.25543 -0.24352 -0.02744 -0.02490 -0.01715 -0.01323 -0.00102 0.00388 0.01531 0.01811 0.02271 0.02733 0.03522 0.03592 0.03739 0.04438 0.04505 0.05535 0.05616 0.05835 0.06058 0.06421 0.06883 0.07171 0.07621 0.08147 0.08453 0.08997 0.09493 0.09665 0.10091 0.10476 0.11123 0.11340 0.11817 0.12110 0.12273 0.12420 0.12740 0.13400 0.13709 0.13940 0.14171 0.14380 0.14956 0.15111 0.15344 0.16120 0.16156 0.16364 0.16802 0.17347 0.17658 0.17875 0.18048 0.18389 0.18475 0.18758 0.19034 0.19225 0.19324 0.19785 0.20058 0.20416 0.20547 0.20865 0.21209 0.21536 0.21744 0.22068 0.22168 0.22666 0.22755 0.22858 0.23527 0.23797 0.24075 0.24313 0.24437 0.24757 0.25180 0.25459 0.25586 0.25784 0.26057 0.26414 0.26543 0.26725 0.27168 0.27354 0.27571 0.27989 0.28220 0.28899 0.28946 0.29149 0.29638 0.29852 0.30008 0.30366 0.30956 0.31554 0.31777 0.31964 0.32504 0.32649 0.32783 0.33591 0.33917 0.34044 0.34517 0.34826 0.35559 0.36001 0.36431 0.37048 0.37327 0.37729 0.38685 0.38994 0.39921 0.40119 0.42161 0.43097 0.44379 0.45800 0.45895 0.46298 0.47608 0.49047 0.49202 0.50607 0.50918 0.51466 0.52474 0.52701 0.53652 0.53943 0.54787 0.54883 0.55508 0.56263 0.56626 0.57302 0.57757 0.58586 0.59433 0.59872 0.60093 0.60651 0.60879 0.61172 0.62623 0.62864 0.63268 0.64136 0.64422 0.65192 0.65319 0.65894 0.67266 0.67751 0.67972 0.68700 0.69248 0.69528 0.69756 0.70316 0.70554 0.71120 0.71257 0.71288 0.71934 0.72352 0.72773 0.73150 0.73825 0.74381 0.74544 0.75262 0.76066 0.76255 0.76698 0.77318 0.77796 0.78226 0.78927 0.79602 0.79815 0.80577 0.81419 0.82075 0.82758 0.83354 0.84196 0.84322 0.85383 0.85977 0.86442 0.87367 0.88029 0.88706 0.89125 0.90224 0.90354 0.90569 0.90969 0.92056 0.93143 0.94350 0.95279 0.96501 0.97539 0.98134 0.98615 0.98960 0.99492 0.99592 1.00572 1.02443 1.02761 1.03357 1.04990 1.05526 1.06645 1.07149 1.08107 1.08937 1.09480 1.10229 1.11699 1.13071 1.13255 1.14420 1.15704 1.17369 1.17534 1.18896 1.19912 1.22351 1.22855 1.24916 1.25604 1.26983 1.28400 1.29851 1.31149 1.31974 1.33451 1.34550 1.35737 1.37799 1.38004 1.41233 1.43256 1.44564 1.45045 1.46047 1.47857 1.48860 1.49540 1.50478 1.51353 1.51892 1.52946 1.53069 1.53808 1.54226 1.54912 1.55510 1.57029 1.58099 1.58673 1.59304 1.59348 1.60353 1.61612 1.62811 1.63897 1.64803 1.64865 1.65531 1.66910 1.67006 1.68323 1.68969 1.69730 1.70389 1.70888 1.72093 1.72946 1.73275 1.74088 1.75128 1.76472 1.77476 1.77836 1.78111 1.79185 1.79742 1.80667 1.81067 1.81912 1.82813 1.83110 1.83854 1.85619 1.86417 1.87041 1.88725 1.90099 1.90424 1.91387 1.93077 1.93608 1.93876 1.94388 1.94800 1.95136 1.96203 1.96502 1.96845 1.97455 1.98080 1.99082 1.99822 2.01642 2.02065 2.03169 2.04195 2.04958 2.07035 2.08185 2.09494 2.10767 2.12080 2.13351 2.15197 2.16471 2.16988 2.19920 2.21789 2.23332 2.23902 2.27129 2.27985 2.28716 2.29928 2.32848 2.33068 2.34199 2.35444 2.37115 2.38284 2.41693 2.42687 2.43520 2.43946 2.44505 2.45311 2.46531 2.47753 2.48286 2.50621 2.50938 2.53216 2.54062 2.54666 2.55659 2.56035 2.57156 2.58213 2.59180 2.59973 2.61431 2.62834 2.64520 2.66384 2.66946 2.68127 2.68882 2.69616 2.70177 2.72246 2.72366 2.73208 2.73773 2.75298 2.75941 2.76468 2.77983 2.78766 2.79017 2.80185 2.80317 2.81062 2.82068 2.82708 2.83388 2.84423 2.85734 2.86631 2.86890 2.87190 2.89033 2.89949 2.90594 2.91186 2.92445 2.93237 2.94115 2.94870 2.95821 2.96310 2.97979 2.98856 2.99907 3.02763 3.02849 3.06798 3.07318 3.10274 3.12037 3.13300 3.16391 3.17161 3.19866 3.22384 3.23963 3.25152 3.29790 3.30916 3.34929 3.37054 3.37231 3.40940 3.41476 3.42023 3.43752 3.53327 3.53803 3.55255 3.56449 3.59234 3.60293 3.64256 3.68058 3.68820 3.72001 3.80616 3.81652 3.82015 3.84740 3.85813 3.89071 3.89445 4.00381 4.02128 4.04002 4.04915 4.07405 4.07915 4.08964 4.15357 4.17715 4.18748 4.27228 4.32573 4.40938 4.74245 4.83426 4.83884 4.85678 4.86787 5.12677 5.18522 5.33307 5.82953 9.82621 23.58131 23.63617 23.78551 23.86821 23.90455 23.92620 23.97309 23.98312 23.99076 23.99534 24.00193 24.06024 24.08625 24.09111 24.10738 24.18117 24.20242 25.97922 26.23990 26.79166 35.56236 35.66930 50.04461 215.82749 1-A. Mulliken charges: 1 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 Cl O N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.087470 -0.497625 -0.121741 -0.128286 0.445280 0.572985 -0.597491 -0.601825 -0.441440 -0.272034 0.092374 -0.853078 -0.291844 -0.150894 -0.365163 0.193123 0.527208 -0.241459 -0.437751 -0.189379 -0.198504 0.155857 0.166716 0.166883 0.167851 0.167737 0.287980 0.156517 0.169237 0.279247 0.221765 0.194594 0.160556 0.163079 0.159363 0.161537 0.183721 0.168404 0.172918 0.166113 -0.00000 3.15295416e-01 -5.59223085e-03 -1.64892827e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.8014 -0.0142 -4.1912 4.2671 -125.7628 -118.9484 -135.8244 4.6568 4.6027 7.5109 1.0824 7.8968 -8.9792 4.6568 4.6027 7.5109 -51.2634 12.1335 -9.4628 20.8321 -1.4587 4.5232 19.9494 -3.3285 -9.9725 -25.7621 -4576.6263 -2335.2622 -1160.2870 10.9318 -63.3954 8.9795 70.8481 4.1352 38.7434 -1111.0398 -959.3824 -600.6641 5.1588 -21.9076 17.2100 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1304.5309932 6.015E-9 4.237E-6 4.0811558,-5.9008322,1.8196763,0.6405785,6.6772306,-4.7257387 C01 [X(C17H19Cl1N2O1)] -0.2704542 1.0852279 1.2520151 -0.000005778 -0.000004353 -0.000008726 0.000002050 0.000000984 0.000011597 0.000001472 -0.000000775 0.000002256 -0.000003016 -0.000012192 0.000006982 0.000000969 0.000000273 0.000005738 0.000001724 0.000004548 -0.000000814 0.000001299 0.000004494 0.000006626 -0.000002100 0.000002406 0.000007127 0.000001727 0.000001958 0.000005124 -0.000002829 0.000000938 0.000002538 0.000002111 0.000003370 -0.000019337 -0.000001821 -0.000000632 -0.000006371 0.000001376 0.000003078 0.000003016 0.000000128 -0.000000357 0.000001593 0.000002489 0.000001925 0.000001719 -0.000001507 -0.000000379 -0.000005683 -0.000000636 -0.000002828 0.000001463 0.000002389 -0.000001598 -0.000005679 -0.000002399 -0.000003267 -0.000008576 0.000002778 -0.000001452 -0.000006213 0.000000386 -0.000002072 -0.000004116 0.000001450 0.000003121 0.000007168 0.000002161 0.000002931 0.000004180 -0.000003809 0.000000134 0.000006220 -0.000004479 -0.000000797 0.000004505 -0.000002398 0.000001495 0.000007432 -0.000001288 -0.000001479 0.000001628 0.000002727 0.000003775 0.000005466 -0.000002159 -0.000001001 0.000000568 -0.000005663 0.000001138 -0.000003628 -0.000000892 -0.000003312 -0.000006095 0.000002542 -0.000001070 -0.000005338 0.000003993 0.000003751 0.000003944 -0.000001189 -0.000000900 -0.000000645 0.000002151 0.000001534 0.000001000 0.000003652 -0.000000238 -0.000005308 -0.000003252 -0.000003839 -0.000004936 0.000004079 0.000000229 -0.000006145 0.000000925 -0.000001639 -0.000005878 0.000000635 0.000002098 0.000005595 283.6476999999998 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;3;4;2;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nCl0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.0508,-.4017,2.7946;1.132,-1.6938,-.8866;2.1448,-.6518,.887;.3311,-2.0634,1.2231;2.9072,.3366,.0828;1.9435,1.1947,-.7588;3.9664,-.3914,-.7574;3.6175,1.2545,1.0943;2.251,1.6032,-2.0598;.7298,1.6227,-.2013;1.1966,-1.4649,.3299;-.9858,-2.4921,.7352;1.3687,2.4067,-2.7869;-.1523,2.4219,-.9233;.1629,2.8184,-2.224;-1.8433,-1.353,.2175;-2.3571,-.3503,1.0468;-2.128,-1.25,-1.1491;-3.12,.7061,.5611;-2.8885,-.2014,-1.6611;-3.3848,.7786,-.8047;4.6356,.3236,-1.2396;3.5103,-1.0171,-1.524;4.3038,.6763,1.7193;2.8936,1.7601,1.7392;4.1896,2.0147,.5597;1.9701,-.3694,1.8431;3.1766,1.2931,-2.5275;.4583,1.3155,.8024;.3148,-1.6518,2.1473;-1.4824,-2.9984,1.5632;-.8461,-3.224,-.0582;1.6268,2.7034,-3.7978;-1.0901,2.7251,-.4727;-.5255,3.4352,-2.7908;-1.7352,-2.0091,-1.8158;-3.4971,1.4611,1.2392;-3.086,-.1474,-2.7252;-3.9714,1.6037,-1.1913;4.5679,-1.0241,-.1014; Gaussian 16 GINC-BELVIS27 APULGAR Optimization cumyluron CONF42 water EM64L-G16RevC.01 114 C1[X(C17H19ClN2O)] 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 0 283.6476999999998 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;3;4;2;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nCl0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.0508,-.4017,2.7946;1.132,-1.6938,-.8866;2.1448,-.6518,.887;.3311,-2.0634,1.2231;2.9072,.3366,.0828;1.9435,1.1947,-.7588;3.9664,-.3914,-.7574;3.6175,1.2545,1.0943;2.251,1.6032,-2.0598;.7298,1.6227,-.2013;1.1966,-1.4649,.3299;-.9858,-2.4921,.7352;1.3687,2.4067,-2.7869;-.1523,2.4219,-.9233;.1629,2.8184,-2.224;-1.8433,-1.353,.2175;-2.3571,-.3503,1.0468;-2.128,-1.25,-1.1491;-3.12,.7061,.5611;-2.8885,-.2014,-1.6611;-3.3848,.7786,-.8047;4.6356,.3236,-1.2396;3.5103,-1.0171,-1.524;4.3038,.6763,1.7193;2.8935,1.7601,1.7392;4.1896,2.0147,.5597;1.9701,-.3694,1.8431;3.1766,1.2931,-2.5275;.4583,1.3155,.8024;.3148,-1.6518,2.1473;-1.4824,-2.9984,1.5632;-.8461,-3.224,-.0582;1.6268,2.7034,-3.7978;-1.0901,2.7251,-.4727;-.5255,3.4352,-2.7908;-1.7352,-2.0091,-1.8158;-3.4971,1.4611,1.2392;-3.086,-.1474,-2.7252;-3.9714,1.6037,-1.1913;4.5679,-1.0241,-.1014; Optimization cumyluron CONF42 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 35 16 14 14 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 34.9688527 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 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 14.2400000 5.6000000 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 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/apulgar/almacen/pesticidas/unknown_herbicides/cumyluron/gaussian/water/CONF42/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 1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 12 12 12 13 13 14 14 15 16 16 17 18 18 19 19 20 20 21 17 11 5 11 27 11 12 30 6 7 8 9 10 22 23 40 24 25 26 13 28 14 29 16 31 32 15 33 15 34 35 17 18 19 20 36 21 37 21 38 39 1.7752 1.2395 1.4849 1.3677 1.0121 1.3803 1.4684 1.0118 1.5407 1.5355 1.5395 1.3979 1.4025 1.0916 1.0897 1.092 1.0936 1.0935 1.0914 1.3974 1.0823 1.3921 1.0842 1.5168 1.0903 1.0884 1.393 1.0847 1.3959 1.0837 1.0843 1.399 1.3997 1.3906 1.3928 1.084 1.3931 1.0826 1.3929 1.0836 1.0836 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 5 5 11 11 11 12 3 3 3 6 6 7 5 5 9 5 5 5 22 22 23 5 5 5 24 24 25 6 6 13 6 6 14 2 2 3 4 4 4 16 16 31 9 9 15 10 10 15 13 13 14 12 12 17 1 1 16 16 16 20 17 17 21 18 18 21 19 19 20 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 11 27 27 12 30 30 6 7 8 7 8 8 9 10 10 22 23 40 23 40 40 24 25 26 25 26 26 13 28 28 14 29 29 3 4 4 16 31 32 31 32 32 15 33 33 15 34 34 14 35 35 17 18 18 16 19 19 20 36 36 21 37 37 21 38 38 20 39 39 122.0799 114.4859 115.53 118.2889 115.1403 114.0675 110.2063 109.5703 106.1377 113.3675 108.3878 108.9007 122.2459 119.6125 118.1133 110.7394 111.6195 109.0199 108.7815 107.8939 108.6924 110.4742 110.9623 109.5912 108.8415 108.6163 108.2936 120.8869 120.436 118.6742 121.1525 119.885 118.9534 123.0734 121.4881 115.3988 113.6526 106.9609 108.8698 110.5149 109.1918 107.4477 120.4143 119.4682 120.1164 120.2175 119.5609 120.2181 119.2131 120.4306 120.3555 122.9256 120.2308 116.8261 119.9674 117.4215 122.6101 121.6944 118.3768 119.9277 119.0939 120.1383 120.7673 119.88 119.8705 120.2482 119.8952 119.4911 120.6124 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 11 11 11 27 27 27 5 5 27 27 12 12 30 30 11 11 11 30 30 30 3 3 7 7 8 8 3 3 3 6 6 6 8 8 8 3 3 3 6 6 6 7 7 7 5 5 10 10 5 5 9 9 6 6 28 28 6 6 29 29 4 4 31 31 32 32 9 9 33 33 10 10 34 34 12 12 18 18 12 12 17 17 1 1 16 16 16 16 36 36 17 17 37 37 18 18 38 38 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 5 5 5 5 5 5 11 11 11 11 11 11 11 11 12 12 12 12 12 12 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 16 16 16 16 16 16 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 6 7 8 6 7 8 2 4 2 4 2 3 2 3 16 31 32 16 31 32 9 10 9 10 9 10 22 23 40 22 23 40 22 23 40 24 25 26 24 25 26 24 25 26 13 28 13 28 14 29 14 29 15 33 15 33 15 34 15 34 17 18 17 18 17 18 14 35 14 35 13 35 13 35 1 19 1 19 20 36 20 36 21 37 21 37 21 38 21 38 20 39 20 39 19 39 19 39 50.2411 -75.1668 167.3973 -97.3652 137.2269 19.791 18.9323 -163.3322 166.2277 -16.0368 -26.0935 156.1317 -165.9255 16.2997 -61.7228 176.0304 60.2124 78.5209 -43.7259 -159.5439 -142.2098 39.764 -18.9905 162.9833 102.0393 -75.9869 -171.452 67.1896 -52.8942 64.9797 -56.3787 -176.4625 -55.7608 -177.1192 62.797 60.9912 -59.8195 -179.3667 179.3571 58.5464 -61.0008 -56.8905 -177.7012 62.7516 -178.5409 2.0793 -0.4864 -179.8662 178.6657 -2.4395 0.5583 179.4531 0.1288 -179.4911 179.5194 -0.1005 -0.2704 179.0561 -179.1753 0.1512 -67.445 110.9816 52.8149 -128.7585 170.7987 -10.7748 0.1714 -179.5015 179.7888 0.1159 -0.1013 179.5718 -179.4234 0.2498 -1.7118 178.6593 179.8116 0.1827 -178.635 0.9817 -0.115 179.5017 -179.83 0.418 -0.1922 -179.9442 0.0605 179.6377 -179.5505 0.0267 0.1279 -179.4743 179.8783 0.2761 -0.065 179.5327 -179.6406 -0.0429 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00201 0.00302 0.00394 0.00465 0.00517 0.00700 0.00803 0.01262 0.01468 0.01645 0.01729 0.01737 0.01749 0.01762 0.01972 0.02090 0.02288 0.02348 0.02413 0.02442 0.02481 0.02571 0.02716 0.02835 0.02855 0.02931 0.03182 0.03746 0.04481 0.04523 0.04553 0.04669 0.05080 0.05134 0.06188 0.06588 0.07300 0.08960 0.09137 0.10751 0.10827 0.11535 0.11630 0.11941 0.12025 0.12030 0.12111 0.12133 0.12338 0.12370 0.12734 0.13430 0.13653 0.14409 0.14521 0.14641 0.14959 0.15443 0.17916 0.18784 0.18928 0.19061 0.19243 0.19364 0.19681 0.19907 0.21436 0.22887 0.24307 0.24793 0.25043 0.25888 0.27293 0.27554 0.27969 0.28636 0.29079 0.31532 0.32573 0.33276 0.33531 0.33666 0.33768 0.33985 0.34221 0.34515 0.34639 0.34730 0.35443 0.35602 0.35624 0.35732 0.35815 0.35909 0.35946 0.36088 0.36190 0.36854 0.40787 0.41422 0.41946 0.43851 0.44791 0.45636 0.45900 0.46047 0.46139 0.46273 0.47891 0.49294 0.49926 0.50852 0.65580 0.72365 Angle between quadratic step and forces= 75.95 degrees. 1 2 0.00019960 0.00000002 0.00000001 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 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 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 3.35462 2.34232 2.80602 2.58453 1.91261 2.60833 2.77481 1.91211 2.91142 2.90168 2.90926 2.64163 2.65034 2.06278 2.05917 2.06352 2.06665 2.06634 2.06237 2.64078 2.04531 2.63076 2.04877 2.86638 2.06031 2.05686 2.63230 2.04971 2.63786 2.04791 2.04896 2.64376 2.64506 2.62785 2.63210 2.04843 2.63263 2.04584 2.63227 2.04777 2.04770 2.13070 1.99816 2.01638 2.06453 2.00958 1.99085 1.92346 1.91236 1.85245 1.97864 1.89172 1.90068 2.13359 2.08763 2.06147 1.93277 1.94813 1.90276 1.89860 1.88310 1.89704 1.92814 1.93666 1.91273 1.89964 1.89571 1.89008 2.10988 2.10201 2.07126 2.11451 2.09239 2.07613 2.14804 2.12037 2.01409 1.98361 1.86682 1.90014 1.92885 1.90576 1.87532 2.10163 2.08511 2.09643 2.09819 2.08673 2.09820 2.08066 2.10191 2.10060 2.14546 2.09842 2.03900 2.09383 2.04939 2.13995 2.12397 2.06607 2.09313 2.07858 2.09681 2.10779 2.09230 2.09213 2.09873 2.09257 2.08551 2.10508 0.87687 -1.31191 2.92163 -1.69934 2.39506 0.34542 0.33043 -2.85068 2.90122 -0.27990 -0.45542 2.72501 -2.89595 0.28448 -1.07727 3.07231 1.05090 1.37045 -0.76316 -2.78457 -2.48203 0.69401 -0.33145 2.84459 1.78092 -1.32622 -2.99240 1.17268 -0.92318 1.13411 -0.98399 -3.07985 -0.97321 -3.09131 1.09601 1.06450 -1.04405 -3.13054 3.13037 1.02183 -1.06466 -0.99293 -3.10147 1.09522 -3.11613 0.03629 -0.00849 -3.13926 3.11830 -0.04258 0.00974 3.13205 0.00225 -3.13271 3.13320 -0.00175 -0.00472 3.12512 -3.12720 0.00264 -1.17714 1.93699 0.92179 -2.24726 2.98100 -0.18806 0.00299 -3.13289 3.13791 0.00202 -0.00177 3.13412 -3.13153 0.00436 -0.02988 3.11819 3.13830 0.00319 -3.11777 0.01713 -0.00201 3.13290 -3.13862 0.00730 -0.00335 -3.14062 0.00106 3.13527 -3.13375 0.00047 0.00223 -3.13242 3.13947 0.00482 -0.00113 3.13344 -3.13532 -0.00075 -0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00002 -0.00003 0.00002 0.00001 -0.00000 0.00005 0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -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 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00002 0.00000 -0.00004 -0.00005 -0.00005 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00002 -0.00003 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 0.00002 0.00000 -0.00002 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00011 -0.00010 -0.00010 -0.00008 -0.00007 -0.00007 0.00022 0.00019 0.00018 0.00015 0.00009 0.00012 0.00030 0.00033 -0.00014 -0.00015 -0.00013 -0.00034 -0.00035 -0.00034 0.00021 0.00016 0.00020 0.00015 0.00021 0.00016 -0.00004 -0.00005 -0.00004 -0.00003 -0.00003 -0.00002 -0.00004 -0.00004 -0.00003 -0.00002 -0.00002 -0.00002 -0.00003 -0.00003 -0.00003 -0.00002 -0.00002 -0.00002 -0.00004 -0.00004 0.00001 0.00001 0.00004 0.00004 -0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00004 -0.00002 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00002 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00003 0.00002 0.00001 -0.00000 0.00005 0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -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 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00002 0.00000 -0.00004 -0.00005 -0.00005 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00002 -0.00003 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 0.00002 0.00000 -0.00002 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00011 -0.00010 -0.00010 -0.00008 -0.00007 -0.00007 0.00022 0.00019 0.00018 0.00015 0.00009 0.00012 0.00030 0.00033 -0.00014 -0.00015 -0.00013 -0.00034 -0.00035 -0.00034 0.00021 0.00016 0.00020 0.00015 0.00021 0.00016 -0.00004 -0.00005 -0.00004 -0.00003 -0.00003 -0.00002 -0.00004 -0.00004 -0.00003 -0.00002 -0.00002 -0.00002 -0.00003 -0.00003 -0.00003 -0.00002 -0.00002 -0.00002 -0.00004 -0.00004 0.00001 0.00001 0.00004 0.00004 -0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00004 -0.00002 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00002 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 3.35459 2.34230 2.80604 2.58454 1.91261 2.60838 2.77482 1.91211 2.91143 2.90167 2.90926 2.64162 2.65034 2.06278 2.05917 2.06352 2.06665 2.06634 2.06237 2.64078 2.04531 2.63076 2.04877 2.86639 2.06031 2.05686 2.63230 2.04971 2.63787 2.04791 2.04896 2.64376 2.64506 2.62786 2.63210 2.04842 2.63263 2.04584 2.63227 2.04777 2.04771 2.13069 1.99814 2.01638 2.06449 2.00953 1.99080 1.92345 1.91236 1.85246 1.97864 1.89173 1.90067 2.13362 2.08761 2.06147 1.93277 1.94812 1.90276 1.89860 1.88311 1.89704 1.92813 1.93666 1.91273 1.89965 1.89571 1.89008 2.10987 2.10201 2.07126 2.11451 2.09238 2.07614 2.14804 2.12037 2.01409 1.98363 1.86682 1.90011 1.92885 1.90576 1.87531 2.10163 2.08511 2.09642 2.09819 2.08674 2.09820 2.08066 2.10191 2.10060 2.14546 2.09842 2.03900 2.09383 2.04940 2.13994 2.12397 2.06606 2.09314 2.07859 2.09680 2.10779 2.09230 2.09214 2.09872 2.09257 2.08551 2.10508 0.87677 -1.31201 2.92153 -1.69942 2.39499 0.34535 0.33065 -2.85050 2.90140 -0.27975 -0.45533 2.72514 -2.89565 0.28482 -1.07740 3.07216 1.05077 1.37011 -0.76352 -2.78491 -2.48182 0.69417 -0.33125 2.84475 1.78113 -1.32607 -2.99245 1.17263 -0.92322 1.13408 -0.98403 -3.07988 -0.97325 -3.09136 1.09598 1.06448 -1.04406 -3.13056 3.13035 1.02180 -1.06469 -0.99294 -3.10149 1.09520 -3.11617 0.03625 -0.00848 -3.13925 3.11834 -0.04254 0.00974 3.13203 0.00225 -3.13271 3.13320 -0.00175 -0.00472 3.12511 -3.12719 0.00264 -1.17718 1.93697 0.92177 -2.24727 2.98098 -0.18806 0.00298 -3.13289 3.13789 0.00202 -0.00176 3.13412 -3.13152 0.00436 -0.02987 3.11820 3.13829 0.00318 -3.11777 0.01713 -0.00199 3.13291 -3.13862 0.00730 -0.00335 -3.14062 0.00105 3.13526 -3.13375 0.00046 0.00224 -3.13240 3.13948 0.00483 -0.00114 3.13343 -3.13533 -0.00076 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000002 0.000822 0.000200 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.837056e-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 1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 12 12 12 13 13 14 14 15 16 16 17 18 18 19 19 20 20 21 17 11 5 11 27 11 12 30 6 7 8 9 10 22 23 40 24 25 26 13 28 14 29 16 31 32 15 33 15 34 35 17 18 19 20 36 21 37 21 38 39 1.7752 1.2395 1.4849 1.3677 1.0121 1.3803 1.4684 1.0118 1.5407 1.5355 1.5395 1.3979 1.4025 1.0916 1.0897 1.092 1.0936 1.0935 1.0914 1.3974 1.0823 1.3921 1.0842 1.5168 1.0903 1.0884 1.393 1.0847 1.3959 1.0837 1.0843 1.399 1.3997 1.3906 1.3928 1.084 1.3931 1.0826 1.3929 1.0836 1.0836 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 11 11 11 12 3 3 3 6 6 7 5 5 9 5 5 5 22 22 23 5 5 5 24 24 25 6 6 13 6 6 14 2 2 3 4 4 4 16 16 31 9 9 15 10 10 15 13 13 14 12 12 17 1 1 16 16 16 20 17 17 21 18 18 21 19 19 20 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 11 27 27 12 30 30 6 7 8 7 8 8 9 10 10 22 23 40 23 40 40 24 25 26 25 26 26 13 28 28 14 29 29 3 4 4 16 31 32 31 32 32 15 33 33 15 34 34 14 35 35 17 18 18 16 19 19 20 36 36 21 37 37 21 38 38 20 39 39 122.0799 114.4859 115.53 118.2889 115.1403 114.0675 110.2063 109.5703 106.1377 113.3675 108.3878 108.9007 122.2459 119.6125 118.1133 110.7394 111.6195 109.0199 108.7815 107.8939 108.6924 110.4742 110.9623 109.5912 108.8415 108.6163 108.2936 120.8869 120.436 118.6742 121.1525 119.885 118.9534 123.0734 121.4881 115.3988 113.6526 106.9609 108.8698 110.5149 109.1918 107.4477 120.4143 119.4682 120.1164 120.2175 119.5609 120.2181 119.2131 120.4306 120.3555 122.9256 120.2308 116.8261 119.9674 117.4215 122.6101 121.6944 118.3768 119.9277 119.0939 120.1383 120.7673 119.88 119.8705 120.2482 119.8952 119.4911 120.6124 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 11 27 27 27 5 5 27 27 12 12 30 30 11 11 11 30 30 30 3 3 7 7 8 8 3 3 3 6 6 6 8 8 8 3 3 3 6 6 6 7 7 7 5 5 10 10 5 5 9 9 6 6 28 28 6 6 29 29 4 4 31 31 32 32 9 9 33 33 10 10 34 34 12 12 18 18 12 12 17 17 1 1 16 16 16 16 36 36 17 17 37 37 18 18 38 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 5 5 5 5 5 5 11 11 11 11 11 11 11 11 12 12 12 12 12 12 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 16 16 16 16 16 16 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 6 7 8 6 7 8 2 4 2 4 2 3 2 3 16 31 32 16 31 32 9 10 9 10 9 10 22 23 40 22 23 40 22 23 40 24 25 26 24 25 26 24 25 26 13 28 13 28 14 29 14 29 15 33 15 33 15 34 15 34 17 18 17 18 17 18 14 35 14 35 13 35 13 35 1 19 1 19 20 36 20 36 21 37 21 37 21 38 21 38 20 39 20 39 19 39 19 50.2411 -75.1668 167.3973 -97.3652 137.2269 19.791 18.9323 -163.3322 166.2277 -16.0368 -26.0935 156.1317 -165.9255 16.2997 -61.7228 176.0304 60.2124 78.5209 -43.7259 -159.5439 -142.2098 39.764 -18.9905 162.9833 102.0393 -75.9869 -171.452 67.1896 -52.8942 64.9797 -56.3787 -176.4625 -55.7608 -177.1192 62.797 60.9912 -59.8195 -179.3667 179.3571 58.5464 -61.0008 -56.8905 -177.7012 62.7516 -178.5409 2.0793 -0.4864 -179.8662 178.6657 -2.4395 0.5583 179.4531 0.1288 -179.4911 179.5194 -0.1005 -0.2704 179.0561 -179.1753 0.1512 -67.445 110.9816 52.8149 -128.7585 170.7987 -10.7748 0.1714 -179.5015 179.7888 0.1159 -0.1013 179.5718 -179.4234 0.2498 -1.7118 178.6593 179.8116 0.1827 -178.635 0.9817 -0.115 179.5017 -179.83 0.418 -0.1922 -179.9442 0.0605 179.6377 -179.5505 0.0267 0.1279 -179.4743 179.8783 0.2761 -0.065 179.5327 -179.6406 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 605 A 584 A 584 925 605 80 80 1855.9091465965 40 40 40 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 -0.0501224109 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 5.034950 0.000000 4.615735 2.292841 0.000000 3.302174 2.286643 2.322723 0.000000 5.699217 2.865974 1.484884 3.700877 0.000000 5.579373 3.003036 2.481703 4.140375 1.540657 0.000000 6.987431 3.122063 2.467817 4.464720 1.535505 2.570602 0.000000 6.145220 4.335223 2.417798 4.671739 1.539512 2.498022 2.501872 0.000000 6.789032 3.674118 3.712159 5.282768 2.574084 1.397888 2.935498 3.455048 0.000000 4.561256 3.410336 2.891360 3.971746 2.544805 1.402498 3.852458 3.186371 2.401826 0.000000 4.213204 1.239504 1.367673 1.380267 2.496511 2.969252 3.163316 3.720214 4.029368 3.167515 0.000000 3.121725 2.784266 3.634596 1.468365 4.856173 4.940092 5.582588 5.946076 5.921163 4.555333 2.445863 0.000000 7.122739 4.525652 4.842995 6.094141 3.858507 2.431570 4.323931 4.631282 1.397439 2.776415 4.973273 6.476604 0.000000 5.039804 4.311602 4.242815 4.995844 3.836846 2.434163 4.990561 4.432208 2.781721 1.392140 4.300847 5.252838 2.405585 0.000000 6.360512 4.805025 5.064485 5.978552 4.360331 2.820223 5.188501 5.038979 2.421581 2.417154 5.092937 6.186886 1.392955 1.395898 0.000000 2.754924 3.191742 4.104258 2.498792 5.043834 4.667244 5.968919 6.114566 5.539733 3.956083 3.044048 1.516825 5.786050 4.290783 5.233209 0.000000 1.775187 4.209114 4.514849 3.192550 5.395763 4.913433 6.576012 6.186542 5.890839 3.870268 3.792805 2.562206 6.014947 4.053065 5.204722 1.399017 0.000000 4.034625 3.300497 4.770785 3.512295 5.421099 4.765001 6.167065 6.657007 5.305269 4.161399 3.645094 2.529396 5.317924 4.175800 4.791197 1.399706 2.384082 0.000000 2.712708 5.092610 5.446898 4.474198 6.057483 5.255439 7.291135 6.780791 6.043371 4.030179 4.837360 3.848805 5.852335 3.735638 4.795464 2.447025 1.390601 2.781192 0.000000 4.538201 4.357900 5.659504 4.706553 6.076281 5.109865 6.916841 7.213858 5.461699 4.306996 4.716858 3.822249 5.117901 3.861761 4.329803 2.438805 2.763572 1.392847 2.411531 0.000000 4.015916 5.149832 5.956891 5.098726 6.369657 5.344632 7.443883 7.270789 5.832453 4.243353 5.225906 4.338648 5.401386 3.628153 4.331410 2.822228 2.399701 2.411101 1.393130 1.392938 0.000000 7.842808 4.058359 3.417318 5.503792 2.176327 2.870152 1.091575 2.711155 2.827783 4.245151 4.181976 6.590006 4.172090 5.237071 5.215211 6.849123 7.387834 6.944848 7.971134 7.554173 8.045062 0.000000 7.067885 2.553547 2.794795 4.329967 2.185883 2.816451 1.089664 3.468035 2.956120 4.055742 2.998421 5.243478 4.231258 5.059830 5.138683 5.639698 6.440482 5.655507 7.160852 6.451984 7.161261 1.773362 0.000000 6.534534 4.740117 2.667955 4.851247 2.178061 3.461409 2.718040 1.093626 4.399432 4.166317 4.021186 6.243973 5.649397 5.466919 6.106217 6.645352 6.773061 7.301143 7.513726 7.995451 8.092957 2.998283 3.743864 0.000000 5.498564 4.682687 2.665407 4.631599 2.184087 2.731766 3.465973 1.093460 3.856164 2.909678 3.907242 5.842818 4.819659 4.099207 4.927815 5.868973 5.701104 6.528309 6.217872 6.988685 6.844856 3.737887 4.329202 1.778783 0.000000 7.055274 5.019337 3.376176 5.653215 2.165155 2.730590 2.751993 1.091358 3.284687 3.564152 4.595464 6.864866 4.394444 4.606171 4.960775 6.917680 6.977810 7.313687 7.425850 7.742252 7.794914 2.509200 3.740984 1.774571 1.770840 0.000000 4.132113 3.147604 1.012107 2.437253 2.115425 3.035933 3.278445 2.431362 4.382076 3.112242 2.021893 3.804004 5.431872 4.466361 5.474423 4.260512 4.399909 5.150030 5.358120 5.992785 6.083045 4.133790 3.758845 2.560295 2.323460 3.501025 0.000000 7.649989 3.974243 4.062746 5.781833 2.793079 2.158334 2.567991 3.648753 1.082330 3.392124 4.437497 6.503650 2.139098 3.863781 3.391278 6.303600 6.789505 6.041960 7.037808 6.306236 6.803196 2.174274 2.540730 4.436958 4.301496 3.328301 4.829202 0.000000 3.635031 3.516045 2.592671 3.407374 2.733740 2.158159 4.201586 3.173221 3.389534 1.084162 2.915331 4.072797 3.860404 2.138870 3.391921 3.572189 3.280422 4.132686 3.637875 4.423926 4.200042 4.754336 4.490858 4.004678 2.646813 3.803993 2.491479 4.298544 0.000000 2.752789 3.142306 2.436690 1.011844 3.864791 4.381866 4.833293 4.523631 5.660763 4.050964 2.028701 2.095648 6.475257 5.122673 6.254171 2.910482 3.169262 4.122505 4.457981 5.183529 5.320561 5.834672 4.908448 4.638512 4.296268 5.565796 2.115944 6.222228 3.261054 0.000000 2.929536 3.812933 4.372712 2.068532 5.708126 5.891549 6.470859 6.657026 6.945488 5.418620 3.324153 1.090271 7.501163 6.109960 7.133417 2.156054 2.836255 3.290955 4.172410 4.494062 4.846859 7.504814 6.195456 6.856276 6.467123 7.636103 4.348547 7.540350 4.791157 2.320441 0.000000 4.189910 2.634399 4.056450 2.091556 5.175383 5.272239 5.627843 6.427145 6.074513 5.098375 2.723513 1.088445 6.637381 5.753734 6.497610 2.137974 3.429642 2.594196 4.582531 3.984528 4.798232 6.635499 5.098666 6.700238 6.485115 7.292685 4.437828 6.533171 4.800939 2.946839 1.756426 0.000000 8.162473 5.296754 5.785589 7.043475 4.722352 3.407607 4.929036 5.476752 2.149567 3.861020 5.881975 7.373339 1.084660 3.392238 2.152442 6.679683 6.976116 6.061614 6.746963 5.778486 6.146461 4.610931 4.749684 6.458644 5.757827 5.101942 6.432663 2.450366 4.945025 7.485559 8.421290 7.431870 0.000000 4.623360 4.963464 4.870050 5.274999 4.689614 3.409764 5.946595 5.174914 3.865325 2.145012 4.840427 5.356215 3.391533 1.083707 2.155379 4.204151 3.656819 4.163677 3.044016 3.634716 3.027307 6.256141 6.022689 6.172304 4.657596 5.426409 4.929894 4.947417 2.451635 5.291123 6.087510 5.968501 4.293943 0.000000 6.945864 5.716663 6.112354 6.861477 5.444565 3.904460 6.241404 6.083953 3.405869 3.401007 6.059348 6.912070 2.155436 2.157294 1.084265 5.806292 5.693109 5.216686 5.041309 4.481568 4.379158 6.223008 6.141278 7.160714 5.917524 5.956209 6.494312 4.285242 4.286285 7.139258 7.827149 7.205123 2.486370 2.489270 0.000000 4.892769 3.030504 4.919598 3.675324 5.537134 4.991420 6.020524 6.911712 5.385047 4.676835 3.673723 2.702315 5.484208 4.789199 5.203330 2.139251 3.366434 1.083980 3.865156 2.149780 3.393332 6.808948 5.346475 7.495276 6.947739 7.545720 5.459465 5.961274 4.766543 4.476262 3.529954 2.314215 6.118759 4.963167 5.661640 0.000000 2.825042 5.991696 6.034855 5.203575 6.604305 5.801920 7.944928 7.119032 6.629059 4.468484 5.605276 4.710421 6.385870 4.097198 5.218381 3.420250 2.148858 3.863711 1.082611 3.397978 2.157759 8.577831 7.929667 7.854977 6.417115 7.736493 5.797015 7.665068 3.982088 5.004509 4.904166 5.537234 7.291673 3.212789 5.382199 4.947660 0.000000 5.621820 4.854246 6.376880 5.562137 6.636183 5.564509 7.325936 7.841661 5.656132 4.905515 5.423181 4.677905 5.135344 4.296018 4.427549 3.414296 3.847161 2.148886 3.395538 1.083635 2.152971 7.877380 6.760954 8.662730 7.702301 8.270461 6.817865 6.429164 5.210272 6.129497 5.393562 4.647076 5.611451 4.160435 4.404033 2.473347 4.298033 0.000000 4.857684 6.083613 6.842095 6.147185 7.109435 5.944687 8.196163 7.933259 6.282728 4.804297 6.199862 5.422163 5.630898 3.914962 4.431068 3.905791 3.381213 3.397512 2.145066 2.156781 1.083599 8.701797 7.934353 8.821035 7.465869 8.356819 6.957106 7.278360 4.866196 6.333680 5.912786 5.861499 6.272378 3.174234 4.217429 4.294442 2.480424 2.490616 0.000000 7.251300 3.587538 2.643229 4.559021 2.154773 3.498959 1.091968 2.743141 4.013194 4.663275 3.427192 5.804999 5.405280 5.901697 6.218850 6.427504 7.051786 6.781096 7.907974 7.662032 8.184682 1.765333 1.772694 2.505182 3.734038 3.132756 3.310279 3.631949 4.814467 4.851762 6.578374 5.843976 6.017249 6.797576 7.284293 6.605981 8.544976 8.138515 9.000639 0.000000 C17H19ClN2O 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 0 283.6476999999998 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;3;4;2;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nCl0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.8931,-1.3621,-1.6295;-.7354,-1.0068,1.843;-1.4522,-1.8679,-.1575;.6849,-2.325,.629;-2.6363,-.9835,-.3017;-2.1996,.4939,-.307;-3.6602,-1.312,.7944;-3.2517,-1.3129,-1.6739;-2.9499,1.4957,.3156;-1.0332,.8693,-.9893;-.5181,-1.6769,.8231;1.8797,-1.7878,1.2923;-2.5426,2.8316,.2675;-.6237,2.199,-1.038;-1.3778,3.1899,-.4072;2.2349,-.3785,.8582;2.6799,-.0695,-.4316;2.0937,.6905,1.7507;2.9778,1.2289,-.8306;2.3842,2.0001,1.3758;2.8263,2.2699,.0827;-4.5981,-.782,.6186;-3.2879,-1.0477,1.7838;-3.5642,-2.3603,-1.7116;-2.5345,-1.1292,-2.4786;-4.126,-.6822,-1.8438;-1.0993,-2.242,-1.0292;-3.8553,1.2478,.8543;-.4248,.1147,-1.4749;.849,-2.6537,-.3138;2.6995,-2.4728,1.0744;1.7207,-1.8012,2.369;-3.1379,3.5892,.7657;.2902,2.4582,-1.5596;-1.0573,4.2252,-.4379;1.7426,.4806,2.7546;3.3186,1.4228,-1.8398;2.2587,2.8061,2.0891;3.0484,3.2852,-.2239;-3.8714,-2.3832,.7746; 0.4026869 0.2485740 0.1996594 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= 584 RedAO= T EigKep= 1.52D-06 NBF= 584 NBsUse= 581 1.00D-06 EigRej= 9.87D-07 NBFU= 581 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= 604 604 604 604 604 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 1 1 -1304.53099315561 -1304.53099316 1 1.299666568628e+03 -6.769857113437e+03 2.309792246580e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774125121 LenY= 3773758491 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= 40. Will process 41 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 12348 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 3774873600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 840000000 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 4.01D-14 1.00D-09 XBig12= 2.74D+02 5.56D+00. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 4.01D-14 1.00D-09 XBig12= 4.10D+01 7.95D-01. 120 vectors produced by pass 2 Test12= 4.01D-14 1.00D-09 XBig12= 2.96D-01 3.17D-02. 120 vectors produced by pass 3 Test12= 4.01D-14 1.00D-09 XBig12= 9.67D-04 1.79D-03. 120 vectors produced by pass 4 Test12= 4.01D-14 1.00D-09 XBig12= 2.12D-06 1.13D-04. 111 vectors produced by pass 5 Test12= 4.01D-14 1.00D-09 XBig12= 3.89D-09 4.84D-06. 36 vectors produced by pass 6 Test12= 4.01D-14 1.00D-09 XBig12= 5.71D-12 1.73D-07. 3 vectors produced by pass 7 Test12= 4.01D-14 1.00D-09 XBig12= 7.93D-15 6.33D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 750 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 327.85 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 297.687 12.593 371.723 -37.115 24.043 314.142 303.277 9.602 392.514 -46.374 30.665 336.570 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT96854.300S 2023-05-23T13:33:57.000 -101.56004 -19.09442 -14.33365 -14.33106 -10.30196 -10.24161 -10.22786 -10.21147 -10.19692 -10.18650 -10.18279 -10.18226 -10.18218 -10.17892 -10.17265 -10.17183 -10.17068 -10.17059 -10.17009 -10.15924 -10.15211 -9.47487 -7.23913 -7.22986 -7.22952 -1.05677 -0.94053 -0.91931 -0.89381 -0.85676 -0.84213 -0.79691 -0.77315 -0.74649 -0.74128 -0.73487 -0.69366 -0.68986 -0.62542 -0.61718 -0.60826 -0.60141 -0.58596 -0.56580 -0.55732 -0.52603 -0.51763 -0.48788 -0.48019 -0.46965 -0.46306 -0.45868 -0.44821 -0.44429 -0.43946 -0.43635 -0.43197 -0.42073 -0.41372 -0.39968 -0.39743 -0.39027 -0.38470 -0.37713 -0.37253 -0.36690 -0.36327 -0.35755 -0.35132 -0.34263 -0.33510 -0.33356 -0.32604 -0.29024 -0.27970 -0.26539 -0.25865 -0.25621 -0.25543 -0.24352 -0.02744 -0.02490 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2.66946 2.68127 2.68882 2.69616 2.70177 2.72246 2.72366 2.73208 2.73773 2.75298 2.75941 2.76468 2.77983 2.78766 2.79017 2.80185 2.80317 2.81062 2.82068 2.82708 2.83388 2.84423 2.85734 2.86631 2.86890 2.87190 2.89033 2.89949 2.90594 2.91186 2.92445 2.93237 2.94115 2.94870 2.95821 2.96310 2.97979 2.98856 2.99907 3.02763 3.02849 3.06798 3.07318 3.10274 3.12037 3.13300 3.16391 3.17161 3.19866 3.22384 3.23963 3.25152 3.29790 3.30916 3.34929 3.37054 3.37231 3.40940 3.41476 3.42023 3.43752 3.53327 3.53803 3.55255 3.56449 3.59234 3.60293 3.64256 3.68058 3.68820 3.72001 3.80616 3.81652 3.82015 3.84740 3.85813 3.89071 3.89445 4.00381 4.02128 4.04002 4.04915 4.07405 4.07915 4.08964 4.15357 4.17715 4.18748 4.27228 4.32573 4.40938 4.74245 4.83426 4.83884 4.85678 4.86787 5.12677 5.18522 5.33307 5.82953 9.82621 23.58131 23.63617 23.78551 23.86821 23.90455 23.92620 23.97309 23.98312 23.99076 23.99534 24.00193 24.06024 24.08625 24.09111 24.10738 24.18117 24.20242 25.97922 26.23990 26.79166 35.56236 35.66930 50.04461 215.82749 1-A. Mulliken charges: 1 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 Cl O N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.087470 -0.497625 -0.121741 -0.128286 0.445280 0.572985 -0.597491 -0.601825 -0.441440 -0.272034 0.092374 -0.853078 -0.291843 -0.150894 -0.365163 0.193123 0.527208 -0.241459 -0.437751 -0.189379 -0.198504 0.155858 0.166716 0.166883 0.167851 0.167737 0.287980 0.156517 0.169237 0.279247 0.221765 0.194594 0.160556 0.163079 0.159363 0.161537 0.183721 0.168404 0.172918 0.166113 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Cl O N N C C C C C C C C C C C C C C C C C 0.087470 -0.497625 0.166239 0.150961 0.445280 0.572985 -0.108804 -0.099355 -0.284922 -0.102797 0.092374 -0.436720 -0.131288 0.012185 -0.205800 0.193123 0.527208 -0.079922 -0.254029 -0.020974 -0.025586 0.00000 3.15295298e-01 -5.59209134e-03 -1.64892830e+00 2.97686921e+02 1.25925856e+01 3.71723492e+02 -3.71149958e+01 2.40432929e+01 3.14142092e+02 -8.2158 -0.0012 -0.0011 -0.0010 9.1850 12.0193 20.0411 29.5766 41.4087 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.2452 29.4365 41.1843 54.7606 69.9733 109.0071 123.8665 142.6740 158.3692 206.3579 217.2631 236.8673 276.7678 291.1339 295.7762 312.9902 318.6187 344.5746 359.1737 368.6741 391.8342 416.5680 436.7290 443.0899 468.7648 490.0455 519.2660 534.5974 571.7918 589.5137 622.9642 625.9134 633.6318 681.6463 714.6441 733.2146 739.0641 752.9590 764.2441 782.8284 794.6579 833.5812 859.8204 881.2257 902.8690 929.2726 937.2665 953.3504 968.9344 981.6300 997.1264 1007.1554 1011.5931 1013.8316 1030.9280 1040.7817 1045.0334 1049.4708 1068.4462 1107.1161 1123.8781 1139.7219 1149.2280 1178.8405 1183.4723 1187.2361 1212.1565 1215.7088 1219.7390 1252.9460 1262.4290 1286.1331 1306.3925 1323.0631 1337.6033 1359.2013 1396.9338 1398.6851 1414.9036 1466.4394 1468.6107 1476.5383 1478.5188 1479.0524 1488.9902 1496.3907 1501.1297 1523.8986 1532.9849 1549.9044 1605.2934 1617.0565 1629.8603 1637.2280 1659.2805 3027.6104 3046.6768 3088.5669 3095.0279 3109.7050 3115.8859 3131.4545 3137.2396 3164.4699 3171.1275 3175.5241 3179.8258 3184.3932 3191.9094 3194.7793 3200.2708 3203.8083 3578.1520 3588.4663 5.5972 5.8112 5.4600 5.4389 4.7893 6.1917 3.9641 4.6322 4.1648 6.2688 3.4331 3.1948 1.4216 2.6923 2.5836 1.4079 3.2388 3.2511 2.9129 5.1014 3.5918 2.8809 3.3492 3.2114 3.9006 1.4149 3.0378 3.9404 3.2439 2.7318 3.9038 1.7340 5.7629 6.2420 1.5887 4.4883 3.3166 2.6680 1.3084 2.2176 8.5593 3.7103 1.2499 1.5165 2.5912 2.1529 1.6963 1.4881 1.4555 2.0957 1.3746 1.3191 1.5416 3.4617 2.1343 2.6284 2.7132 2.2796 2.2432 1.6673 2.1411 2.7378 1.8259 1.1053 1.0985 2.7104 1.1874 2.5771 2.6892 1.6792 2.7354 2.3130 2.0948 5.2969 1.8833 1.4087 1.3057 1.2411 1.2215 2.0027 1.9280 1.0863 1.1585 1.1132 1.0548 1.0632 2.1561 2.0855 1.5403 1.7727 5.5733 5.3974 6.3742 5.4566 3.4003 1.0354 1.0362 1.0619 1.1036 1.1027 1.1019 1.1025 1.1050 1.0864 1.0881 1.0873 1.0925 1.0905 1.0961 1.0946 1.0934 1.0973 1.0771 1.0768 0.0010 0.0030 0.0055 0.0096 0.0138 0.0433 0.0358 0.0556 0.0615 0.1573 0.0955 0.1056 0.0642 0.1344 0.1332 0.0813 0.1937 0.2274 0.2214 0.4085 0.3249 0.2945 0.3764 0.3715 0.5050 0.2002 0.4826 0.6635 0.6249 0.5594 0.8926 0.4002 1.3632 1.7088 0.4780 1.4217 1.0674 0.8912 0.4503 0.8007 3.1845 1.5190 0.5444 0.6939 1.2445 1.0954 0.8779 0.7969 0.8051 1.1898 0.8052 0.7884 0.9295 2.0964 1.3365 1.6775 1.7458 1.4793 1.5088 1.2041 1.5934 2.0953 1.4208 0.9050 0.9065 2.2509 1.0279 2.2441 2.3572 1.5532 2.5685 2.2543 2.1064 5.4630 1.9853 1.5334 1.5012 1.4305 1.4408 2.5374 2.4501 1.3954 1.4921 1.4347 1.3779 1.4027 2.8625 2.8535 2.1327 2.5090 8.4620 8.3155 9.9765 8.6177 5.5159 5.5918 5.6666 5.9683 6.2288 6.2826 6.3033 6.3697 6.4079 6.4098 6.4468 6.4597 6.5088 6.5150 6.5794 6.5822 6.5977 6.6359 8.1252 8.1693 0.1218 0.8805 1.1047 2.1699 4.6853 22.7268 2.4663 9.9368 3.5225 2.7812 1.5767 6.0200 1.9484 5.6306 4.6300 1.3447 0.8592 5.0964 1.3508 16.7661 35.4503 0.1667 3.0351 6.9157 31.9270 59.2529 7.9583 2.5603 61.9494 32.1339 20.5674 391.0659 17.9284 21.9969 114.8429 11.7612 18.9811 25.5381 114.7347 42.2934 35.4943 37.7102 0.2838 5.7526 2.2101 5.2803 7.2619 2.7828 8.0193 8.4941 0.2980 0.1046 0.4213 0.1212 1.0690 51.4057 83.1287 12.7716 5.5149 18.0141 9.0491 38.9489 13.2302 0.4938 0.3023 67.0163 8.7461 12.0603 32.7884 94.5371 52.3299 297.8090 6.0047 10.4672 25.8267 0.5275 21.1129 11.1899 20.3089 22.5892 22.6511 11.3238 40.1158 8.7984 14.5636 13.6581 60.8070 21.5024 248.2754 685.1848 12.1984 4.0521 11.8486 10.7406 480.7035 32.2007 30.9121 31.1944 50.1857 20.2940 59.6811 28.4299 11.7272 3.7301 1.1463 0.6615 30.3780 9.6709 26.6023 13.8141 10.2853 5.6781 38.7820 113.0382 -0.08 0.13 -0.04 0.00 -0.04 0.01 -0.06 -0.06 0.04 -0.01 0.00 -0.05 -0.03 -0.02 0.04 0.04 -0.04 -0.03 -0.01 0.06 0.08 -0.08 -0.05 0.07 0.14 0.01 0.01 0.01 -0.12 -0.12 -0.02 -0.03 0.00 -0.01 -0.01 -0.04 0.21 -0.01 -0.05 0.08 -0.14 -0.18 0.18 -0.09 -0.14 -0.03 0.01 0.02 -0.05 0.08 0.02 -0.01 -0.03 0.07 -0.06 0.09 0.08 -0.02 -0.01 0.13 -0.04 0.05 0.13 0.01 0.10 0.08 0.02 0.08 0.06 -0.12 -0.04 0.12 -0.10 -0.11 0.04 -0.06 -0.02 0.07 -0.08 -0.07 0.03 0.16 0.07 0.08 -0.07 -0.16 -0.15 -0.02 0.03 -0.06 -0.00 0.01 -0.08 0.01 -0.06 -0.04 0.29 0.03 -0.02 0.06 -0.20 -0.25 0.24 -0.11 -0.18 0.01 -0.08 0.07 -0.08 0.14 0.08 -0.01 -0.04 0.17 -0.05 0.07 0.18 -0.06 0.07 0.12 0.19 -0.04 0.06 -0.08 -0.03 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Gaussian 16 23-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 114 C1[X(C17H19ClN2O)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 283.6476999999998 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oldchk=/home/apulgar/almacen/pesticidas/unknown_herbicides/cumyluron/gaussian/w #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction cumyluron CONF42 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 35 16 14 14 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 34.9688527 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 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 14.2400000 5.6000000 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 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 605 A 584 A 584 925 605 80 80 1855.9091465965 40 40 40 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 -0.0501224109 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.034950 0.000000 4.615735 2.292841 0.000000 3.302174 2.286643 2.322723 0.000000 5.699217 2.865974 1.484884 3.700877 0.000000 5.579373 3.003036 2.481703 4.140375 1.540657 0.000000 6.987431 3.122063 2.467817 4.464720 1.535505 2.570602 0.000000 6.145220 4.335223 2.417798 4.671739 1.539512 2.498022 2.501872 0.000000 6.789032 3.674118 3.712159 5.282768 2.574084 1.397888 2.935498 3.455048 0.000000 4.561256 3.410336 2.891360 3.971746 2.544805 1.402498 3.852458 3.186371 2.401826 0.000000 4.213204 1.239504 1.367673 1.380267 2.496511 2.969252 3.163316 3.720214 4.029368 3.167515 0.000000 3.121725 2.784266 3.634596 1.468365 4.856173 4.940092 5.582588 5.946076 5.921163 4.555333 2.445863 0.000000 7.122739 4.525652 4.842995 6.094141 3.858507 2.431570 4.323931 4.631282 1.397439 2.776415 4.973273 6.476604 0.000000 5.039804 4.311602 4.242815 4.995844 3.836846 2.434163 4.990561 4.432208 2.781721 1.392140 4.300847 5.252838 2.405585 0.000000 6.360512 4.805025 5.064485 5.978552 4.360331 2.820223 5.188501 5.038979 2.421581 2.417154 5.092937 6.186886 1.392955 1.395898 0.000000 2.754924 3.191742 4.104258 2.498792 5.043834 4.667244 5.968919 6.114566 5.539733 3.956083 3.044048 1.516825 5.786050 4.290783 5.233209 0.000000 1.775187 4.209114 4.514849 3.192550 5.395763 4.913433 6.576012 6.186542 5.890839 3.870268 3.792805 2.562206 6.014947 4.053065 5.204722 1.399017 0.000000 4.034625 3.300497 4.770785 3.512295 5.421099 4.765001 6.167065 6.657007 5.305269 4.161399 3.645094 2.529396 5.317924 4.175800 4.791197 1.399706 2.384082 0.000000 2.712708 5.092610 5.446898 4.474198 6.057483 5.255439 7.291135 6.780791 6.043371 4.030179 4.837360 3.848805 5.852335 3.735638 4.795464 2.447025 1.390601 2.781192 0.000000 4.538201 4.357900 5.659504 4.706553 6.076281 5.109865 6.916841 7.213858 5.461699 4.306996 4.716858 3.822249 5.117901 3.861761 4.329803 2.438805 2.763572 1.392847 2.411531 0.000000 4.015916 5.149832 5.956891 5.098726 6.369657 5.344632 7.443883 7.270789 5.832453 4.243353 5.225906 4.338648 5.401386 3.628153 4.331410 2.822228 2.399701 2.411101 1.393130 1.392938 0.000000 7.842808 4.058359 3.417318 5.503792 2.176327 2.870152 1.091575 2.711155 2.827783 4.245151 4.181976 6.590006 4.172090 5.237071 5.215211 6.849123 7.387834 6.944848 7.971134 7.554173 8.045062 0.000000 7.067885 2.553547 2.794795 4.329967 2.185883 2.816451 1.089664 3.468035 2.956120 4.055742 2.998421 5.243478 4.231258 5.059830 5.138683 5.639698 6.440482 5.655507 7.160852 6.451984 7.161261 1.773362 0.000000 6.534534 4.740117 2.667955 4.851247 2.178061 3.461409 2.718040 1.093626 4.399432 4.166317 4.021186 6.243973 5.649397 5.466919 6.106217 6.645352 6.773061 7.301143 7.513726 7.995451 8.092957 2.998283 3.743864 0.000000 5.498564 4.682687 2.665407 4.631599 2.184087 2.731766 3.465973 1.093460 3.856164 2.909678 3.907242 5.842818 4.819659 4.099207 4.927815 5.868973 5.701104 6.528309 6.217872 6.988685 6.844856 3.737887 4.329202 1.778783 0.000000 7.055274 5.019337 3.376176 5.653215 2.165155 2.730590 2.751993 1.091358 3.284687 3.564152 4.595464 6.864866 4.394444 4.606171 4.960775 6.917680 6.977810 7.313687 7.425850 7.742252 7.794914 2.509200 3.740984 1.774571 1.770840 0.000000 4.132113 3.147604 1.012107 2.437253 2.115425 3.035933 3.278445 2.431362 4.382076 3.112242 2.021893 3.804004 5.431872 4.466361 5.474423 4.260512 4.399909 5.150030 5.358120 5.992785 6.083045 4.133790 3.758845 2.560295 2.323460 3.501025 0.000000 7.649989 3.974243 4.062746 5.781833 2.793079 2.158334 2.567991 3.648753 1.082330 3.392124 4.437497 6.503650 2.139098 3.863781 3.391278 6.303600 6.789505 6.041960 7.037808 6.306236 6.803196 2.174274 2.540730 4.436958 4.301496 3.328301 4.829202 0.000000 3.635031 3.516045 2.592671 3.407374 2.733740 2.158159 4.201586 3.173221 3.389534 1.084162 2.915331 4.072797 3.860404 2.138870 3.391921 3.572189 3.280422 4.132686 3.637875 4.423926 4.200042 4.754336 4.490858 4.004678 2.646813 3.803993 2.491479 4.298544 0.000000 2.752789 3.142306 2.436690 1.011844 3.864791 4.381866 4.833293 4.523631 5.660763 4.050964 2.028701 2.095648 6.475257 5.122673 6.254171 2.910482 3.169262 4.122505 4.457981 5.183529 5.320561 5.834672 4.908448 4.638512 4.296268 5.565796 2.115944 6.222228 3.261054 0.000000 2.929536 3.812933 4.372712 2.068532 5.708126 5.891549 6.470859 6.657026 6.945488 5.418620 3.324153 1.090271 7.501163 6.109960 7.133417 2.156054 2.836255 3.290955 4.172410 4.494062 4.846859 7.504814 6.195456 6.856276 6.467123 7.636103 4.348547 7.540350 4.791157 2.320441 0.000000 4.189910 2.634399 4.056450 2.091556 5.175383 5.272239 5.627843 6.427145 6.074513 5.098375 2.723513 1.088445 6.637381 5.753734 6.497610 2.137974 3.429642 2.594196 4.582531 3.984528 4.798232 6.635499 5.098666 6.700238 6.485115 7.292685 4.437828 6.533171 4.800939 2.946839 1.756426 0.000000 8.162473 5.296754 5.785589 7.043475 4.722352 3.407607 4.929036 5.476752 2.149567 3.861020 5.881975 7.373339 1.084660 3.392238 2.152442 6.679683 6.976116 6.061614 6.746963 5.778486 6.146461 4.610931 4.749684 6.458644 5.757827 5.101942 6.432663 2.450366 4.945025 7.485559 8.421290 7.431870 0.000000 4.623360 4.963464 4.870050 5.274999 4.689614 3.409764 5.946595 5.174914 3.865325 2.145012 4.840427 5.356215 3.391533 1.083707 2.155379 4.204151 3.656819 4.163677 3.044016 3.634716 3.027307 6.256141 6.022689 6.172304 4.657596 5.426409 4.929894 4.947417 2.451635 5.291123 6.087510 5.968501 4.293943 0.000000 6.945864 5.716663 6.112354 6.861477 5.444565 3.904460 6.241404 6.083953 3.405869 3.401007 6.059348 6.912070 2.155436 2.157294 1.084265 5.806292 5.693109 5.216686 5.041309 4.481568 4.379158 6.223008 6.141278 7.160714 5.917524 5.956209 6.494312 4.285242 4.286285 7.139258 7.827149 7.205123 2.486370 2.489270 0.000000 4.892769 3.030504 4.919598 3.675324 5.537134 4.991420 6.020524 6.911712 5.385047 4.676835 3.673723 2.702315 5.484208 4.789199 5.203330 2.139251 3.366434 1.083980 3.865156 2.149780 3.393332 6.808948 5.346475 7.495276 6.947739 7.545720 5.459465 5.961274 4.766543 4.476262 3.529954 2.314215 6.118759 4.963167 5.661640 0.000000 2.825042 5.991696 6.034855 5.203575 6.604305 5.801920 7.944928 7.119032 6.629059 4.468484 5.605276 4.710421 6.385870 4.097198 5.218381 3.420250 2.148858 3.863711 1.082611 3.397978 2.157759 8.577831 7.929667 7.854977 6.417115 7.736493 5.797015 7.665068 3.982088 5.004509 4.904166 5.537234 7.291673 3.212789 5.382199 4.947660 0.000000 5.621820 4.854246 6.376880 5.562137 6.636183 5.564509 7.325936 7.841661 5.656132 4.905515 5.423181 4.677905 5.135344 4.296018 4.427549 3.414296 3.847161 2.148886 3.395538 1.083635 2.152971 7.877380 6.760954 8.662730 7.702301 8.270461 6.817865 6.429164 5.210272 6.129497 5.393562 4.647076 5.611451 4.160435 4.404033 2.473347 4.298033 0.000000 4.857684 6.083613 6.842095 6.147185 7.109435 5.944687 8.196163 7.933259 6.282728 4.804297 6.199862 5.422163 5.630898 3.914962 4.431068 3.905791 3.381213 3.397512 2.145066 2.156781 1.083599 8.701797 7.934353 8.821035 7.465869 8.356819 6.957106 7.278360 4.866196 6.333680 5.912786 5.861499 6.272378 3.174234 4.217429 4.294442 2.480424 2.490616 0.000000 7.251300 3.587538 2.643229 4.559021 2.154773 3.498959 1.091968 2.743141 4.013194 4.663275 3.427192 5.804999 5.405280 5.901697 6.218850 6.427504 7.051786 6.781096 7.907974 7.662032 8.184682 1.765333 1.772694 2.505182 3.734038 3.132756 3.310279 3.631949 4.814467 4.851762 6.578374 5.843976 6.017249 6.797576 7.284293 6.605981 8.544976 8.138515 9.000639 0.000000 C17H19ClN2O 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 0 283.6476999999998 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;3;4;2;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nCl0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.8931,-1.3621,-1.6295;-.7354,-1.0068,1.843;-1.4522,-1.8679,-.1575;.6849,-2.325,.629;-2.6363,-.9835,-.3017;-2.1996,.4939,-.307;-3.6602,-1.312,.7944;-3.2517,-1.3129,-1.6739;-2.9499,1.4957,.3156;-1.0332,.8693,-.9893;-.5181,-1.6769,.8231;1.8797,-1.7878,1.2923;-2.5426,2.8316,.2675;-.6237,2.199,-1.038;-1.3778,3.1899,-.4072;2.2349,-.3785,.8582;2.6799,-.0695,-.4316;2.0937,.6905,1.7507;2.9778,1.2289,-.8306;2.3842,2.0001,1.3758;2.8263,2.2699,.0827;-4.5981,-.782,.6186;-3.2879,-1.0477,1.7838;-3.5642,-2.3603,-1.7116;-2.5345,-1.1292,-2.4786;-4.126,-.6822,-1.8438;-1.0993,-2.242,-1.0292;-3.8553,1.2478,.8543;-.4248,.1147,-1.4749;.849,-2.6537,-.3138;2.6995,-2.4728,1.0744;1.7207,-1.8012,2.369;-3.1379,3.5892,.7657;.2902,2.4582,-1.5596;-1.0573,4.2252,-.4379;1.7426,.4806,2.7546;3.3186,1.4228,-1.8398;2.2587,2.8061,2.0891;3.0484,3.2852,-.2239;-3.8714,-2.3832,.7746; 0.4026869 0.2485740 0.1996594 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= 584 RedAO= T EigKep= 1.52D-06 NBF= 584 NBsUse= 581 1.00D-06 EigRej= 9.87D-07 NBFU= 581 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= 604 604 604 604 604 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 1 1 -1304.53099315545 -1304.53099316 1 1.299666566775e+03 -6.769857113587e+03 2.309792248583e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774125121 LenY= 3773758491 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. PT844.200S 2023-05-23T13:34:53.000 -101.56004 -19.09442 -14.33365 -14.33106 -10.30196 -10.24161 -10.22786 -10.21147 -10.19692 -10.18650 -10.18279 -10.18226 -10.18218 -10.17892 -10.17265 -10.17183 -10.17068 -10.17059 -10.17009 -10.15924 -10.15211 -9.47487 -7.23913 -7.22986 -7.22952 -1.05677 -0.94053 -0.91931 -0.89381 -0.85676 -0.84213 -0.79691 -0.77315 -0.74649 -0.74128 -0.73487 -0.69366 -0.68986 -0.62542 -0.61718 -0.60826 -0.60141 -0.58596 -0.56580 -0.55732 -0.52603 -0.51763 -0.48788 -0.48019 -0.46965 -0.46306 -0.45868 -0.44821 -0.44429 -0.43946 -0.43635 -0.43197 -0.42073 -0.41372 -0.39968 -0.39743 -0.39027 -0.38470 -0.37713 -0.37253 -0.36690 -0.36327 -0.35755 -0.35132 -0.34263 -0.33510 -0.33356 -0.32604 -0.29024 -0.27970 -0.26539 -0.25865 -0.25621 -0.25543 -0.24352 -0.02744 -0.02490 -0.01715 -0.01323 -0.00102 0.00388 0.01531 0.01811 0.02271 0.02733 0.03522 0.03592 0.03739 0.04438 0.04505 0.05535 0.05616 0.05835 0.06058 0.06421 0.06883 0.07171 0.07621 0.08147 0.08453 0.08997 0.09493 0.09665 0.10091 0.10476 0.11123 0.11340 0.11817 0.12110 0.12273 0.12420 0.12740 0.13400 0.13709 0.13940 0.14171 0.14380 0.14956 0.15111 0.15344 0.16120 0.16156 0.16364 0.16802 0.17347 0.17658 0.17875 0.18048 0.18389 0.18475 0.18758 0.19034 0.19225 0.19324 0.19785 0.20058 0.20416 0.20547 0.20865 0.21209 0.21536 0.21744 0.22068 0.22168 0.22666 0.22755 0.22858 0.23527 0.23797 0.24075 0.24313 0.24437 0.24757 0.25180 0.25459 0.25586 0.25784 0.26057 0.26414 0.26543 0.26725 0.27168 0.27354 0.27571 0.27989 0.28220 0.28899 0.28946 0.29149 0.29638 0.29852 0.30008 0.30366 0.30956 0.31554 0.31777 0.31964 0.32504 0.32649 0.32783 0.33591 0.33917 0.34044 0.34517 0.34826 0.35559 0.36001 0.36431 0.37048 0.37327 0.37729 0.38685 0.38994 0.39921 0.40119 0.42161 0.43097 0.44379 0.45800 0.45895 0.46298 0.47608 0.49047 0.49202 0.50607 0.50918 0.51466 0.52474 0.52701 0.53652 0.53943 0.54787 0.54883 0.55508 0.56263 0.56626 0.57302 0.57757 0.58586 0.59433 0.59872 0.60093 0.60651 0.60879 0.61172 0.62623 0.62864 0.63268 0.64136 0.64422 0.65192 0.65319 0.65894 0.67266 0.67751 0.67972 0.68700 0.69248 0.69528 0.69756 0.70316 0.70554 0.71120 0.71257 0.71288 0.71934 0.72352 0.72773 0.73150 0.73825 0.74381 0.74544 0.75262 0.76066 0.76255 0.76698 0.77318 0.77796 0.78226 0.78927 0.79602 0.79815 0.80577 0.81419 0.82075 0.82758 0.83354 0.84196 0.84322 0.85383 0.85977 0.86442 0.87367 0.88029 0.88706 0.89125 0.90224 0.90354 0.90569 0.90969 0.92056 0.93143 0.94350 0.95279 0.96501 0.97539 0.98134 0.98615 0.98960 0.99492 0.99592 1.00572 1.02443 1.02761 1.03357 1.04990 1.05526 1.06645 1.07149 1.08107 1.08937 1.09480 1.10229 1.11699 1.13071 1.13255 1.14420 1.15704 1.17369 1.17534 1.18896 1.19912 1.22351 1.22855 1.24916 1.25604 1.26983 1.28400 1.29851 1.31149 1.31974 1.33451 1.34550 1.35737 1.37799 1.38004 1.41233 1.43256 1.44564 1.45045 1.46047 1.47857 1.48860 1.49540 1.50478 1.51353 1.51892 1.52946 1.53069 1.53808 1.54226 1.54912 1.55510 1.57029 1.58099 1.58673 1.59304 1.59348 1.60353 1.61612 1.62811 1.63897 1.64803 1.64865 1.65531 1.66910 1.67006 1.68323 1.68969 1.69730 1.70389 1.70888 1.72093 1.72946 1.73275 1.74088 1.75128 1.76472 1.77476 1.77836 1.78111 1.79185 1.79742 1.80667 1.81067 1.81912 1.82813 1.83110 1.83854 1.85619 1.86417 1.87041 1.88725 1.90099 1.90424 1.91387 1.93077 1.93608 1.93876 1.94388 1.94800 1.95136 1.96203 1.96502 1.96845 1.97455 1.98080 1.99082 1.99822 2.01642 2.02065 2.03169 2.04195 2.04958 2.07035 2.08185 2.09494 2.10767 2.12080 2.13351 2.15197 2.16471 2.16988 2.19920 2.21789 2.23332 2.23902 2.27129 2.27985 2.28716 2.29928 2.32848 2.33068 2.34199 2.35444 2.37115 2.38284 2.41693 2.42687 2.43520 2.43946 2.44505 2.45311 2.46531 2.47753 2.48286 2.50621 2.50938 2.53216 2.54062 2.54666 2.55659 2.56035 2.57156 2.58213 2.59180 2.59973 2.61431 2.62834 2.64520 2.66384 2.66946 2.68127 2.68882 2.69616 2.70177 2.72246 2.72366 2.73208 2.73773 2.75298 2.75941 2.76468 2.77983 2.78766 2.79017 2.80185 2.80317 2.81062 2.82068 2.82708 2.83388 2.84423 2.85734 2.86631 2.86890 2.87190 2.89033 2.89949 2.90594 2.91186 2.92445 2.93237 2.94115 2.94870 2.95821 2.96310 2.97979 2.98856 2.99907 3.02763 3.02849 3.06798 3.07318 3.10274 3.12037 3.13300 3.16391 3.17161 3.19866 3.22384 3.23963 3.25152 3.29790 3.30916 3.34929 3.37054 3.37231 3.40940 3.41476 3.42023 3.43752 3.53327 3.53803 3.55255 3.56449 3.59234 3.60293 3.64256 3.68058 3.68820 3.72001 3.80616 3.81652 3.82015 3.84740 3.85813 3.89071 3.89445 4.00381 4.02128 4.04002 4.04915 4.07405 4.07915 4.08964 4.15357 4.17715 4.18748 4.27228 4.32573 4.40938 4.74245 4.83426 4.83884 4.85678 4.86787 5.12677 5.18522 5.33307 5.82953 9.82621 23.58131 23.63617 23.78551 23.86821 23.90455 23.92620 23.97309 23.98312 23.99076 23.99534 24.00193 24.06024 24.08625 24.09111 24.10738 24.18117 24.20242 25.97922 26.23990 26.79166 35.56236 35.66930 50.04461 215.82749 1-A. Mulliken charges: 1 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 Cl O N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.087470 -0.497625 -0.121741 -0.128286 0.445280 0.572985 -0.597491 -0.601825 -0.441440 -0.272034 0.092374 -0.853078 -0.291844 -0.150894 -0.365164 0.193123 0.527208 -0.241459 -0.437751 -0.189379 -0.198504 0.155858 0.166716 0.166883 0.167851 0.167737 0.287980 0.156517 0.169237 0.279247 0.221765 0.194594 0.160556 0.163079 0.159363 0.161537 0.183721 0.168404 0.172918 0.166113 -0.00000 0.8014 -0.0142 -4.1912 4.2671 -125.7628 -118.9484 -135.8244 4.6568 4.6027 7.5109 1.0824 7.8968 -8.9792 4.6568 4.6027 7.5109 -51.2634 12.1335 -9.4628 20.8321 -1.4587 4.5232 19.9494 -3.3285 -9.9725 -25.7621 -4576.6262 -2335.2622 -1160.2870 10.9319 -63.3954 8.9795 70.8481 4.1352 38.7434 -1111.0398 -959.3824 -600.6641 5.1588 -21.9076 17.2100 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-BELVIS27 APULGAR 2023-05-23T00:00:00.000 0 Wavefunction cumyluron CONF42 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1304.5309932 RMSD=5.813e-09 Dipole=-0.2704543,1.0852278,1.252015 Quadrupole=4.0811565,-5.9008319,1.8196754,0.6405782,6.6772283,-4.7257353 PG=C01[X(C17H19Cl1N2O1)] 0 -2.0508237934 -0.401685123 2.7945920217 0 1.1319866466 -1.6938222876 -0.8865518638 0 2.1448339158 -0.6518201688 0.887002037 0 0.3311192028 -2.06337779 1.2231340059 0 2.9072455204 0.3365805356 0.0828428926 0 1.9434550877 1.1946772132 -0.7588241894 0 3.9664475922 -0.3913531238 -0.7573828782 0 3.6174964394 1.2544942922 1.0943142096 0 2.2510468953 1.6031888449 -2.0598229415 0 0.729790737 1.6226577168 -0.2012839366 0 1.1966380996 -1.4649036476 0.3299131249 0 -0.985780959 -2.4920611968 0.7351799239 0 1.3686881524 2.4066683386 -2.7869395733 0 -0.1522559372 2.421914005 -0.9232506995 0 0.1629128735 2.8184233143 -2.2240117985 0 -1.8432742654 -1.3530050071 0.217477725 0 -2.3570987235 -0.3502645695 1.046781972 0 -2.1279769701 -1.24998358 -1.149090604 0 -3.1200129257 0.7060707249 0.5610983025 0 -2.8884663885 -0.201418885 -1.6611368336 0 -3.3847614725 0.7786383962 -0.8047175544 0 4.6356404339 0.3236109771 -1.2396097591 0 3.5102807422 -1.0170948493 -1.5240164649 0 4.3038495589 0.6762961714 1.7193141094 0 2.8935501584 1.7601458492 1.7391972046 0 4.1896231119 2.0146860657 0.5596728377 0 1.9701121233 -0.3693932536 1.8430713156 0 3.1765543575 1.2930938316 -2.5274918505 0 0.4583202034 1.3155275519 0.8024001136 0 0.3147927312 -1.6517953051 2.1473422336 0 -1.482416411 -2.9983863908 1.563237422 0 -0.8460541519 -3.2239573175 -0.058241396 0 1.6268092793 2.7033861641 -3.7977908351 0 -1.0900835622 2.7251303086 -0.4727399741 0 -0.5255342863 3.4351681956 -2.7908420471 0 -1.7352476832 -2.0091017929 -1.8158110455 0 -3.497062421 1.4611026049 1.2391890407 0 -3.0860253822 -0.1474414897 -2.7252431628 0 -3.9713575305 1.6036555298 -1.1912897611 0 4.5678833467 -1.0240763023 -0.1013876352 Gaussian 16 23-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 114 C1[X(C17H19ClN2O)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 283.6476999999998 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;3;4;2;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nCl0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.0508,-.4017,2.7946;1.132,-1.6938,-.8866;2.1448,-.6518,.887;.3311,-2.0634,1.2231;2.9072,.3366,.0828;1.9435,1.1947,-.7588;3.9664,-.3914,-.7574;3.6175,1.2545,1.0943;2.251,1.6032,-2.0598;.7298,1.6227,-.2013;1.1966,-1.4649,.3299;-.9858,-2.4921,.7352;1.3687,2.4067,-2.7869;-.1523,2.4219,-.9233;.1629,2.8184,-2.224;-1.8433,-1.353,.2175;-2.3571,-.3503,1.0468;-2.128,-1.25,-1.1491;-3.12,.7061,.5611;-2.8885,-.2014,-1.6611;-3.3848,.7786,-.8047;4.6356,.3236,-1.2396;3.5103,-1.0171,-1.524;4.3038,.6763,1.7193;2.8935,1.7601,1.7392;4.1896,2.0147,.5597;1.9701,-.3694,1.8431;3.1766,1.2931,-2.5275;.4583,1.3155,.8024;.3148,-1.6518,2.1473;-1.4824,-2.9984,1.5632;-.8461,-3.224,-.0582;1.6268,2.7034,-3.7978;-1.0901,2.7251,-.4727;-.5255,3.4352,-2.7908;-1.7352,-2.0091,-1.8158;-3.4971,1.4611,1.2392;-3.086,-.1474,-2.7252;-3.9714,1.6037,-1.1913;4.5679,-1.0241,-.1014; oldchk=/home/apulgar/almacen/pesticidas/unknown_herbicides/cumyluron/gaussian/w #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum cumyluron CONF42 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 35 16 14 14 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 34.9688527 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 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 14.2400000 5.6000000 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 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 605 A 584 A 584 925 605 80 80 1855.9091465965 40 40 40 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 -0.0501224109 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.034950 0.000000 4.615735 2.292841 0.000000 3.302174 2.286643 2.322723 0.000000 5.699217 2.865974 1.484884 3.700877 0.000000 5.579373 3.003036 2.481703 4.140375 1.540657 0.000000 6.987431 3.122063 2.467817 4.464720 1.535505 2.570602 0.000000 6.145220 4.335223 2.417798 4.671739 1.539512 2.498022 2.501872 0.000000 6.789032 3.674118 3.712159 5.282768 2.574084 1.397888 2.935498 3.455048 0.000000 4.561256 3.410336 2.891360 3.971746 2.544805 1.402498 3.852458 3.186371 2.401826 0.000000 4.213204 1.239504 1.367673 1.380267 2.496511 2.969252 3.163316 3.720214 4.029368 3.167515 0.000000 3.121725 2.784266 3.634596 1.468365 4.856173 4.940092 5.582588 5.946076 5.921163 4.555333 2.445863 0.000000 7.122739 4.525652 4.842995 6.094141 3.858507 2.431570 4.323931 4.631282 1.397439 2.776415 4.973273 6.476604 0.000000 5.039804 4.311602 4.242815 4.995844 3.836846 2.434163 4.990561 4.432208 2.781721 1.392140 4.300847 5.252838 2.405585 0.000000 6.360512 4.805025 5.064485 5.978552 4.360331 2.820223 5.188501 5.038979 2.421581 2.417154 5.092937 6.186886 1.392955 1.395898 0.000000 2.754924 3.191742 4.104258 2.498792 5.043834 4.667244 5.968919 6.114566 5.539733 3.956083 3.044048 1.516825 5.786050 4.290783 5.233209 0.000000 1.775187 4.209114 4.514849 3.192550 5.395763 4.913433 6.576012 6.186542 5.890839 3.870268 3.792805 2.562206 6.014947 4.053065 5.204722 1.399017 0.000000 4.034625 3.300497 4.770785 3.512295 5.421099 4.765001 6.167065 6.657007 5.305269 4.161399 3.645094 2.529396 5.317924 4.175800 4.791197 1.399706 2.384082 0.000000 2.712708 5.092610 5.446898 4.474198 6.057483 5.255439 7.291135 6.780791 6.043371 4.030179 4.837360 3.848805 5.852335 3.735638 4.795464 2.447025 1.390601 2.781192 0.000000 4.538201 4.357900 5.659504 4.706553 6.076281 5.109865 6.916841 7.213858 5.461699 4.306996 4.716858 3.822249 5.117901 3.861761 4.329803 2.438805 2.763572 1.392847 2.411531 0.000000 4.015916 5.149832 5.956891 5.098726 6.369657 5.344632 7.443883 7.270789 5.832453 4.243353 5.225906 4.338648 5.401386 3.628153 4.331410 2.822228 2.399701 2.411101 1.393130 1.392938 0.000000 7.842808 4.058359 3.417318 5.503792 2.176327 2.870152 1.091575 2.711155 2.827783 4.245151 4.181976 6.590006 4.172090 5.237071 5.215211 6.849123 7.387834 6.944848 7.971134 7.554173 8.045062 0.000000 7.067885 2.553547 2.794795 4.329967 2.185883 2.816451 1.089664 3.468035 2.956120 4.055742 2.998421 5.243478 4.231258 5.059830 5.138683 5.639698 6.440482 5.655507 7.160852 6.451984 7.161261 1.773362 0.000000 6.534534 4.740117 2.667955 4.851247 2.178061 3.461409 2.718040 1.093626 4.399432 4.166317 4.021186 6.243973 5.649397 5.466919 6.106217 6.645352 6.773061 7.301143 7.513726 7.995451 8.092957 2.998283 3.743864 0.000000 5.498564 4.682687 2.665407 4.631599 2.184087 2.731766 3.465973 1.093460 3.856164 2.909678 3.907242 5.842818 4.819659 4.099207 4.927815 5.868973 5.701104 6.528309 6.217872 6.988685 6.844856 3.737887 4.329202 1.778783 0.000000 7.055274 5.019337 3.376176 5.653215 2.165155 2.730590 2.751993 1.091358 3.284687 3.564152 4.595464 6.864866 4.394444 4.606171 4.960775 6.917680 6.977810 7.313687 7.425850 7.742252 7.794914 2.509200 3.740984 1.774571 1.770840 0.000000 4.132113 3.147604 1.012107 2.437253 2.115425 3.035933 3.278445 2.431362 4.382076 3.112242 2.021893 3.804004 5.431872 4.466361 5.474423 4.260512 4.399909 5.150030 5.358120 5.992785 6.083045 4.133790 3.758845 2.560295 2.323460 3.501025 0.000000 7.649989 3.974243 4.062746 5.781833 2.793079 2.158334 2.567991 3.648753 1.082330 3.392124 4.437497 6.503650 2.139098 3.863781 3.391278 6.303600 6.789505 6.041960 7.037808 6.306236 6.803196 2.174274 2.540730 4.436958 4.301496 3.328301 4.829202 0.000000 3.635031 3.516045 2.592671 3.407374 2.733740 2.158159 4.201586 3.173221 3.389534 1.084162 2.915331 4.072797 3.860404 2.138870 3.391921 3.572189 3.280422 4.132686 3.637875 4.423926 4.200042 4.754336 4.490858 4.004678 2.646813 3.803993 2.491479 4.298544 0.000000 2.752789 3.142306 2.436690 1.011844 3.864791 4.381866 4.833293 4.523631 5.660763 4.050964 2.028701 2.095648 6.475257 5.122673 6.254171 2.910482 3.169262 4.122505 4.457981 5.183529 5.320561 5.834672 4.908448 4.638512 4.296268 5.565796 2.115944 6.222228 3.261054 0.000000 2.929536 3.812933 4.372712 2.068532 5.708126 5.891549 6.470859 6.657026 6.945488 5.418620 3.324153 1.090271 7.501163 6.109960 7.133417 2.156054 2.836255 3.290955 4.172410 4.494062 4.846859 7.504814 6.195456 6.856276 6.467123 7.636103 4.348547 7.540350 4.791157 2.320441 0.000000 4.189910 2.634399 4.056450 2.091556 5.175383 5.272239 5.627843 6.427145 6.074513 5.098375 2.723513 1.088445 6.637381 5.753734 6.497610 2.137974 3.429642 2.594196 4.582531 3.984528 4.798232 6.635499 5.098666 6.700238 6.485115 7.292685 4.437828 6.533171 4.800939 2.946839 1.756426 0.000000 8.162473 5.296754 5.785589 7.043475 4.722352 3.407607 4.929036 5.476752 2.149567 3.861020 5.881975 7.373339 1.084660 3.392238 2.152442 6.679683 6.976116 6.061614 6.746963 5.778486 6.146461 4.610931 4.749684 6.458644 5.757827 5.101942 6.432663 2.450366 4.945025 7.485559 8.421290 7.431870 0.000000 4.623360 4.963464 4.870050 5.274999 4.689614 3.409764 5.946595 5.174914 3.865325 2.145012 4.840427 5.356215 3.391533 1.083707 2.155379 4.204151 3.656819 4.163677 3.044016 3.634716 3.027307 6.256141 6.022689 6.172304 4.657596 5.426409 4.929894 4.947417 2.451635 5.291123 6.087510 5.968501 4.293943 0.000000 6.945864 5.716663 6.112354 6.861477 5.444565 3.904460 6.241404 6.083953 3.405869 3.401007 6.059348 6.912070 2.155436 2.157294 1.084265 5.806292 5.693109 5.216686 5.041309 4.481568 4.379158 6.223008 6.141278 7.160714 5.917524 5.956209 6.494312 4.285242 4.286285 7.139258 7.827149 7.205123 2.486370 2.489270 0.000000 4.892769 3.030504 4.919598 3.675324 5.537134 4.991420 6.020524 6.911712 5.385047 4.676835 3.673723 2.702315 5.484208 4.789199 5.203330 2.139251 3.366434 1.083980 3.865156 2.149780 3.393332 6.808948 5.346475 7.495276 6.947739 7.545720 5.459465 5.961274 4.766543 4.476262 3.529954 2.314215 6.118759 4.963167 5.661640 0.000000 2.825042 5.991696 6.034855 5.203575 6.604305 5.801920 7.944928 7.119032 6.629059 4.468484 5.605276 4.710421 6.385870 4.097198 5.218381 3.420250 2.148858 3.863711 1.082611 3.397978 2.157759 8.577831 7.929667 7.854977 6.417115 7.736493 5.797015 7.665068 3.982088 5.004509 4.904166 5.537234 7.291673 3.212789 5.382199 4.947660 0.000000 5.621820 4.854246 6.376880 5.562137 6.636183 5.564509 7.325936 7.841661 5.656132 4.905515 5.423181 4.677905 5.135344 4.296018 4.427549 3.414296 3.847161 2.148886 3.395538 1.083635 2.152971 7.877380 6.760954 8.662730 7.702301 8.270461 6.817865 6.429164 5.210272 6.129497 5.393562 4.647076 5.611451 4.160435 4.404033 2.473347 4.298033 0.000000 4.857684 6.083613 6.842095 6.147185 7.109435 5.944687 8.196163 7.933259 6.282728 4.804297 6.199862 5.422163 5.630898 3.914962 4.431068 3.905791 3.381213 3.397512 2.145066 2.156781 1.083599 8.701797 7.934353 8.821035 7.465869 8.356819 6.957106 7.278360 4.866196 6.333680 5.912786 5.861499 6.272378 3.174234 4.217429 4.294442 2.480424 2.490616 0.000000 7.251300 3.587538 2.643229 4.559021 2.154773 3.498959 1.091968 2.743141 4.013194 4.663275 3.427192 5.804999 5.405280 5.901697 6.218850 6.427504 7.051786 6.781096 7.907974 7.662032 8.184682 1.765333 1.772694 2.505182 3.734038 3.132756 3.310279 3.631949 4.814467 4.851762 6.578374 5.843976 6.017249 6.797576 7.284293 6.605981 8.544976 8.138515 9.000639 0.000000 C17H19ClN2O 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 0 283.6476999999998 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;3;4;2;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nCl0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.8931,-1.3621,-1.6295;-.7354,-1.0068,1.843;-1.4522,-1.8679,-.1575;.6849,-2.325,.629;-2.6363,-.9835,-.3017;-2.1996,.4939,-.307;-3.6602,-1.312,.7944;-3.2517,-1.3129,-1.6739;-2.9499,1.4957,.3156;-1.0332,.8693,-.9893;-.5181,-1.6769,.8231;1.8797,-1.7878,1.2923;-2.5426,2.8316,.2675;-.6237,2.199,-1.038;-1.3778,3.1899,-.4072;2.2349,-.3785,.8582;2.6799,-.0695,-.4316;2.0937,.6905,1.7507;2.9778,1.2289,-.8306;2.3842,2.0001,1.3758;2.8263,2.2699,.0827;-4.5981,-.782,.6186;-3.2879,-1.0477,1.7838;-3.5642,-2.3603,-1.7116;-2.5345,-1.1292,-2.4786;-4.126,-.6822,-1.8438;-1.0993,-2.242,-1.0292;-3.8553,1.2478,.8543;-.4248,.1147,-1.4749;.849,-2.6537,-.3138;2.6995,-2.4728,1.0744;1.7207,-1.8012,2.369;-3.1379,3.5892,.7657;.2902,2.4582,-1.5596;-1.0573,4.2252,-.4379;1.7426,.4806,2.7546;3.3186,1.4228,-1.8398;2.2587,2.8061,2.0891;3.0484,3.2852,-.2239;-3.8714,-2.3832,.7746; 0.4026869 0.2485740 0.1996594 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= 584 RedAO= T EigKep= 1.52D-06 NBF= 584 NBsUse= 581 1.00D-06 EigRej= 9.87D-07 NBFU= 581 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= 604 604 604 604 604 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 1 1 -1304.53099315545 -1304.53099316 1 1.299666566775e+03 -6.769857113587e+03 2.309792248583e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774125121 LenY= 3773758491 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 5.1214 242.09 0.0008 0.000 76 81 0.26343 76 82 -0.16985 77 81 0.21783 79 81 -0.25217 79 82 -0.28653 80 82 0.44053 -1304.34278690 2 Singlet-A 5.2229 237.39 0.0025 0.000 77 84 0.12211 78 83 -0.29134 78 84 0.11090 79 84 0.13755 80 81 0.43498 80 83 0.23728 80 84 0.30732 3 Singlet-A 5.2786 234.88 0.0156 0.000 78 81 0.12907 78 83 0.23356 79 84 -0.11125 80 81 0.51325 80 83 -0.17070 80 84 -0.27892 4 Singlet-A 5.4432 227.78 0.0051 0.000 76 81 -0.15570 76 82 0.21410 77 81 -0.13013 79 81 0.11738 79 82 0.32293 80 82 0.52118 5 Singlet-A 5.5434 223.66 0.0037 0.000 77 81 0.37701 78 81 -0.37085 79 81 0.23322 80 81 0.13391 80 83 -0.33162 6 Singlet-A 5.5783 222.26 0.0247 0.000 76 81 -0.10036 77 81 0.26409 77 83 -0.13020 78 81 -0.18342 78 83 0.23031 79 81 0.11829 80 83 0.46725 80 84 -0.22212 7 Singlet-A 5.6216 220.55 0.0042 0.000 77 81 0.29203 78 81 0.53902 79 81 0.32437 8 Singlet-A 5.6590 219.09 0.0076 0.000 77 82 -0.25638 78 82 0.61436 79 82 -0.15541 9 Singlet-A 5.7042 217.36 0.0052 0.000 76 82 -0.21879 77 82 0.49961 78 82 0.32730 79 82 0.28139 10 Singlet-A 5.7400 216.00 0.0299 0.000 76 81 0.30027 76 82 0.17843 77 81 -0.25029 77 82 0.29794 78 81 -0.11011 79 81 0.36255 79 82 -0.23297 PT38761.900S 2023-05-23T14:15:22.000 -101.56004 -19.09442 -14.33365 -14.33106 -10.30196 -10.24161 -10.22786 -10.21147 -10.19692 -10.18650 -10.18279 -10.18226 -10.18218 -10.17892 -10.17265 -10.17183 -10.17068 -10.17059 -10.17009 -10.15924 -10.15211 -9.47487 -7.23913 -7.22986 -7.22952 -1.05677 -0.94053 -0.91931 -0.89381 -0.85676 -0.84213 -0.79691 -0.77315 -0.74649 -0.74128 -0.73487 -0.69366 -0.68986 -0.62542 -0.61718 -0.60826 -0.60141 -0.58596 -0.56580 -0.55732 -0.52603 -0.51763 -0.48788 -0.48019 -0.46965 -0.46306 -0.45868 -0.44821 -0.44429 -0.43946 -0.43635 -0.43197 -0.42073 -0.41372 -0.39968 -0.39743 -0.39027 -0.38470 -0.37713 -0.37253 -0.36690 -0.36327 -0.35755 -0.35132 -0.34263 -0.33510 -0.33356 -0.32604 -0.29024 -0.27970 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0.39921 0.40119 0.42161 0.43097 0.44379 0.45800 0.45895 0.46298 0.47608 0.49047 0.49202 0.50607 0.50918 0.51466 0.52474 0.52701 0.53652 0.53943 0.54787 0.54883 0.55508 0.56263 0.56626 0.57302 0.57757 0.58586 0.59433 0.59872 0.60093 0.60651 0.60879 0.61172 0.62623 0.62864 0.63268 0.64136 0.64422 0.65192 0.65319 0.65894 0.67266 0.67751 0.67972 0.68700 0.69248 0.69528 0.69756 0.70316 0.70554 0.71120 0.71257 0.71288 0.71934 0.72352 0.72773 0.73150 0.73825 0.74381 0.74544 0.75262 0.76066 0.76255 0.76698 0.77318 0.77796 0.78226 0.78927 0.79602 0.79815 0.80577 0.81419 0.82075 0.82758 0.83354 0.84196 0.84322 0.85383 0.85977 0.86442 0.87367 0.88029 0.88706 0.89125 0.90224 0.90354 0.90569 0.90969 0.92056 0.93143 0.94350 0.95279 0.96501 0.97539 0.98134 0.98615 0.98960 0.99492 0.99592 1.00572 1.02443 1.02761 1.03357 1.04990 1.05526 1.06645 1.07149 1.08107 1.08937 1.09480 1.10229 1.11699 1.13071 1.13255 1.14420 1.15704 1.17369 1.17534 1.18896 1.19912 1.22351 1.22855 1.24916 1.25604 1.26983 1.28400 1.29851 1.31149 1.31974 1.33451 1.34550 1.35737 1.37799 1.38004 1.41233 1.43256 1.44564 1.45045 1.46047 1.47857 1.48860 1.49540 1.50478 1.51353 1.51892 1.52946 1.53069 1.53808 1.54226 1.54912 1.55510 1.57029 1.58099 1.58673 1.59304 1.59348 1.60353 1.61612 1.62811 1.63897 1.64803 1.64865 1.65531 1.66910 1.67006 1.68323 1.68969 1.69730 1.70389 1.70888 1.72093 1.72946 1.73275 1.74088 1.75128 1.76472 1.77476 1.77836 1.78111 1.79185 1.79742 1.80667 1.81067 1.81912 1.82813 1.83110 1.83854 1.85619 1.86417 1.87041 1.88725 1.90099 1.90424 1.91387 1.93077 1.93608 1.93876 1.94388 1.94800 1.95136 1.96203 1.96502 1.96845 1.97455 1.98080 1.99082 1.99822 2.01642 2.02065 2.03169 2.04195 2.04958 2.07035 2.08185 2.09494 2.10767 2.12080 2.13351 2.15197 2.16471 2.16988 2.19920 2.21789 2.23332 2.23902 2.27129 2.27985 2.28716 2.29928 2.32848 2.33068 2.34199 2.35444 2.37115 2.38284 2.41693 2.42687 2.43520 2.43946 2.44505 2.45311 2.46531 2.47753 2.48286 2.50621 2.50938 2.53216 2.54062 2.54666 2.55659 2.56035 2.57156 2.58213 2.59180 2.59973 2.61431 2.62834 2.64520 2.66384 2.66946 2.68127 2.68882 2.69616 2.70177 2.72246 2.72366 2.73208 2.73773 2.75298 2.75941 2.76468 2.77983 2.78766 2.79017 2.80185 2.80317 2.81062 2.82068 2.82708 2.83388 2.84423 2.85734 2.86631 2.86890 2.87190 2.89033 2.89949 2.90594 2.91186 2.92445 2.93237 2.94115 2.94870 2.95821 2.96310 2.97979 2.98856 2.99907 3.02763 3.02849 3.06798 3.07318 3.10274 3.12037 3.13300 3.16391 3.17161 3.19866 3.22384 3.23963 3.25152 3.29790 3.30916 3.34929 3.37054 3.37231 3.40940 3.41476 3.42023 3.43752 3.53327 3.53803 3.55255 3.56449 3.59234 3.60293 3.64256 3.68058 3.68820 3.72001 3.80616 3.81652 3.82015 3.84740 3.85813 3.89071 3.89445 4.00381 4.02128 4.04002 4.04915 4.07405 4.07915 4.08964 4.15357 4.17715 4.18748 4.27228 4.32573 4.40938 4.74245 4.83426 4.83884 4.85678 4.86787 5.12677 5.18522 5.33307 5.82953 9.82621 23.58131 23.63617 23.78551 23.86821 23.90455 23.92620 23.97309 23.98312 23.99076 23.99534 24.00193 24.06024 24.08625 24.09111 24.10738 24.18117 24.20242 25.97922 26.23990 26.79166 35.56236 35.66930 50.04461 215.82749 1-A. Mulliken charges: 1 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 Cl O N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.087470 -0.497625 -0.121741 -0.128286 0.445280 0.572985 -0.597491 -0.601825 -0.441440 -0.272034 0.092374 -0.853078 -0.291844 -0.150894 -0.365164 0.193123 0.527208 -0.241459 -0.437751 -0.189379 -0.198504 0.155858 0.166716 0.166883 0.167851 0.167737 0.287980 0.156517 0.169237 0.279247 0.221765 0.194594 0.160556 0.163079 0.159363 0.161537 0.183721 0.168404 0.172918 0.166113 0.00000 0.8014 -0.0142 -4.1912 4.2671 -125.7628 -118.9484 -135.8244 4.6568 4.6027 7.5109 1.0824 7.8968 -8.9792 4.6568 4.6027 7.5109 -51.2634 12.1335 -9.4628 20.8321 -1.4587 4.5232 19.9494 -3.3285 -9.9725 -25.7621 -4576.6262 -2335.2622 -1160.2870 10.9319 -63.3954 8.9795 70.8481 4.1352 38.7434 -1111.0398 -959.3824 -600.6641 5.1588 -21.9076 17.2100 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-BELVIS27 APULGAR 2023-05-23T00:00:00.000 0 Electronic spectrum cumyluron CONF42 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1304.5309932 RMSD=4.210e-09 PG=C01 [X(C17H19Cl1N2O1)] 0 -2.0508237934 -0.401685123 2.7945920217 0 1.1319866466 -1.6938222876 -0.8865518638 0 2.1448339158 -0.6518201688 0.887002037 0 0.3311192028 -2.06337779 1.2231340059 0 2.9072455204 0.3365805356 0.0828428926 0 1.9434550877 1.1946772132 -0.7588241894 0 3.9664475922 -0.3913531238 -0.7573828782 0 3.6174964394 1.2544942922 1.0943142096 0 2.2510468953 1.6031888449 -2.0598229415 0 0.729790737 1.6226577168 -0.2012839366 0 1.1966380996 -1.4649036476 0.3299131249 0 -0.985780959 -2.4920611968 0.7351799239 0 1.3686881524 2.4066683386 -2.7869395733 0 -0.1522559372 2.421914005 -0.9232506995 0 0.1629128735 2.8184233143 -2.2240117985 0 -1.8432742654 -1.3530050071 0.217477725 0 -2.3570987235 -0.3502645695 1.046781972 0 -2.1279769701 -1.24998358 -1.149090604 0 -3.1200129257 0.7060707249 0.5610983025 0 -2.8884663885 -0.201418885 -1.6611368336 0 -3.3847614725 0.7786383962 -0.8047175544 0 4.6356404339 0.3236109771 -1.2396097591 0 3.5102807422 -1.0170948493 -1.5240164649 0 4.3038495589 0.6762961714 1.7193141094 0 2.8935501584 1.7601458492 1.7391972046 0 4.1896231119 2.0146860657 0.5596728377 0 1.9701121233 -0.3693932536 1.8430713156 0 3.1765543575 1.2930938316 -2.5274918505 0 0.4583202034 1.3155275519 0.8024001136 0 0.3147927312 -1.6517953051 2.1473422336 0 -1.482416411 -2.9983863908 1.563237422 0 -0.8460541519 -3.2239573175 -0.058241396 0 1.6268092793 2.7033861641 -3.7977908351 0 -1.0900835622 2.7251303086 -0.4727399741 0 -0.5255342863 3.4351681956 -2.7908420471 0 -1.7352476832 -2.0091017929 -1.8158110455 0 -3.497062421 1.4611026049 1.2391890407 0 -3.0860253822 -0.1474414897 -2.7252431628 0 -3.9713575305 1.6036555298 -1.1912897611 0 4.5678833467 -1.0240763023 -0.1013876352 Gaussian 16 23-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 114 C1[X(C17H19ClN2O)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 283.6476999999998 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;3;4;2;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nCl0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.0508,-.4017,2.7946;1.132,-1.6938,-.8866;2.1448,-.6518,.887;.3311,-2.0634,1.2231;2.9072,.3366,.0828;1.9435,1.1947,-.7588;3.9664,-.3914,-.7574;3.6175,1.2545,1.0943;2.251,1.6032,-2.0598;.7298,1.6227,-.2013;1.1966,-1.4649,.3299;-.9858,-2.4921,.7352;1.3687,2.4067,-2.7869;-.1523,2.4219,-.9233;.1629,2.8184,-2.224;-1.8433,-1.353,.2175;-2.3571,-.3503,1.0468;-2.128,-1.25,-1.1491;-3.12,.7061,.5611;-2.8885,-.2014,-1.6611;-3.3848,.7786,-.8047;4.6356,.3236,-1.2396;3.5103,-1.0171,-1.524;4.3038,.6763,1.7193;2.8935,1.7601,1.7392;4.1896,2.0147,.5597;1.9701,-.3694,1.8431;3.1766,1.2931,-2.5275;.4583,1.3155,.8024;.3148,-1.6518,2.1473;-1.4824,-2.9984,1.5632;-.8461,-3.224,-.0582;1.6268,2.7034,-3.7978;-1.0901,2.7251,-.4727;-.5255,3.4352,-2.7908;-1.7352,-2.0091,-1.8158;-3.4971,1.4611,1.2392;-3.086,-.1474,-2.7252;-3.9714,1.6037,-1.1913;4.5679,-1.0241,-.1014; oldchk=/home/apulgar/almacen/pesticidas/unknown_herbicides/cumyluron/gaussian/w #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point cumyluron CONF42 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 35 16 14 14 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 34.9688527 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 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 14.2400000 5.6000000 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 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 1124 A 998 A 998 1444 1124 80 80 1855.9091465965 40 40 40 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 -0.0501224109 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.034950 0.000000 4.615735 2.292841 0.000000 3.302174 2.286643 2.322723 0.000000 5.699217 2.865974 1.484884 3.700877 0.000000 5.579373 3.003036 2.481703 4.140375 1.540657 0.000000 6.987431 3.122063 2.467817 4.464720 1.535505 2.570602 0.000000 6.145220 4.335223 2.417798 4.671739 1.539512 2.498022 2.501872 0.000000 6.789032 3.674118 3.712159 5.282768 2.574084 1.397888 2.935498 3.455048 0.000000 4.561256 3.410336 2.891360 3.971746 2.544805 1.402498 3.852458 3.186371 2.401826 0.000000 4.213204 1.239504 1.367673 1.380267 2.496511 2.969252 3.163316 3.720214 4.029368 3.167515 0.000000 3.121725 2.784266 3.634596 1.468365 4.856173 4.940092 5.582588 5.946076 5.921163 4.555333 2.445863 0.000000 7.122739 4.525652 4.842995 6.094141 3.858507 2.431570 4.323931 4.631282 1.397439 2.776415 4.973273 6.476604 0.000000 5.039804 4.311602 4.242815 4.995844 3.836846 2.434163 4.990561 4.432208 2.781721 1.392140 4.300847 5.252838 2.405585 0.000000 6.360512 4.805025 5.064485 5.978552 4.360331 2.820223 5.188501 5.038979 2.421581 2.417154 5.092937 6.186886 1.392955 1.395898 0.000000 2.754924 3.191742 4.104258 2.498792 5.043834 4.667244 5.968919 6.114566 5.539733 3.956083 3.044048 1.516825 5.786050 4.290783 5.233209 0.000000 1.775187 4.209114 4.514849 3.192550 5.395763 4.913433 6.576012 6.186542 5.890839 3.870268 3.792805 2.562206 6.014947 4.053065 5.204722 1.399017 0.000000 4.034625 3.300497 4.770785 3.512295 5.421099 4.765001 6.167065 6.657007 5.305269 4.161399 3.645094 2.529396 5.317924 4.175800 4.791197 1.399706 2.384082 0.000000 2.712708 5.092610 5.446898 4.474198 6.057483 5.255439 7.291135 6.780791 6.043371 4.030179 4.837360 3.848805 5.852335 3.735638 4.795464 2.447025 1.390601 2.781192 0.000000 4.538201 4.357900 5.659504 4.706553 6.076281 5.109865 6.916841 7.213858 5.461699 4.306996 4.716858 3.822249 5.117901 3.861761 4.329803 2.438805 2.763572 1.392847 2.411531 0.000000 4.015916 5.149832 5.956891 5.098726 6.369657 5.344632 7.443883 7.270789 5.832453 4.243353 5.225906 4.338648 5.401386 3.628153 4.331410 2.822228 2.399701 2.411101 1.393130 1.392938 0.000000 7.842808 4.058359 3.417318 5.503792 2.176327 2.870152 1.091575 2.711155 2.827783 4.245151 4.181976 6.590006 4.172090 5.237071 5.215211 6.849123 7.387834 6.944848 7.971134 7.554173 8.045062 0.000000 7.067885 2.553547 2.794795 4.329967 2.185883 2.816451 1.089664 3.468035 2.956120 4.055742 2.998421 5.243478 4.231258 5.059830 5.138683 5.639698 6.440482 5.655507 7.160852 6.451984 7.161261 1.773362 0.000000 6.534534 4.740117 2.667955 4.851247 2.178061 3.461409 2.718040 1.093626 4.399432 4.166317 4.021186 6.243973 5.649397 5.466919 6.106217 6.645352 6.773061 7.301143 7.513726 7.995451 8.092957 2.998283 3.743864 0.000000 5.498564 4.682687 2.665407 4.631599 2.184087 2.731766 3.465973 1.093460 3.856164 2.909678 3.907242 5.842818 4.819659 4.099207 4.927815 5.868973 5.701104 6.528309 6.217872 6.988685 6.844856 3.737887 4.329202 1.778783 0.000000 7.055274 5.019337 3.376176 5.653215 2.165155 2.730590 2.751993 1.091358 3.284687 3.564152 4.595464 6.864866 4.394444 4.606171 4.960775 6.917680 6.977810 7.313687 7.425850 7.742252 7.794914 2.509200 3.740984 1.774571 1.770840 0.000000 4.132113 3.147604 1.012107 2.437253 2.115425 3.035933 3.278445 2.431362 4.382076 3.112242 2.021893 3.804004 5.431872 4.466361 5.474423 4.260512 4.399909 5.150030 5.358120 5.992785 6.083045 4.133790 3.758845 2.560295 2.323460 3.501025 0.000000 7.649989 3.974243 4.062746 5.781833 2.793079 2.158334 2.567991 3.648753 1.082330 3.392124 4.437497 6.503650 2.139098 3.863781 3.391278 6.303600 6.789505 6.041960 7.037808 6.306236 6.803196 2.174274 2.540730 4.436958 4.301496 3.328301 4.829202 0.000000 3.635031 3.516045 2.592671 3.407374 2.733740 2.158159 4.201586 3.173221 3.389534 1.084162 2.915331 4.072797 3.860404 2.138870 3.391921 3.572189 3.280422 4.132686 3.637875 4.423926 4.200042 4.754336 4.490858 4.004678 2.646813 3.803993 2.491479 4.298544 0.000000 2.752789 3.142306 2.436690 1.011844 3.864791 4.381866 4.833293 4.523631 5.660763 4.050964 2.028701 2.095648 6.475257 5.122673 6.254171 2.910482 3.169262 4.122505 4.457981 5.183529 5.320561 5.834672 4.908448 4.638512 4.296268 5.565796 2.115944 6.222228 3.261054 0.000000 2.929536 3.812933 4.372712 2.068532 5.708126 5.891549 6.470859 6.657026 6.945488 5.418620 3.324153 1.090271 7.501163 6.109960 7.133417 2.156054 2.836255 3.290955 4.172410 4.494062 4.846859 7.504814 6.195456 6.856276 6.467123 7.636103 4.348547 7.540350 4.791157 2.320441 0.000000 4.189910 2.634399 4.056450 2.091556 5.175383 5.272239 5.627843 6.427145 6.074513 5.098375 2.723513 1.088445 6.637381 5.753734 6.497610 2.137974 3.429642 2.594196 4.582531 3.984528 4.798232 6.635499 5.098666 6.700238 6.485115 7.292685 4.437828 6.533171 4.800939 2.946839 1.756426 0.000000 8.162473 5.296754 5.785589 7.043475 4.722352 3.407607 4.929036 5.476752 2.149567 3.861020 5.881975 7.373339 1.084660 3.392238 2.152442 6.679683 6.976116 6.061614 6.746963 5.778486 6.146461 4.610931 4.749684 6.458644 5.757827 5.101942 6.432663 2.450366 4.945025 7.485559 8.421290 7.431870 0.000000 4.623360 4.963464 4.870050 5.274999 4.689614 3.409764 5.946595 5.174914 3.865325 2.145012 4.840427 5.356215 3.391533 1.083707 2.155379 4.204151 3.656819 4.163677 3.044016 3.634716 3.027307 6.256141 6.022689 6.172304 4.657596 5.426409 4.929894 4.947417 2.451635 5.291123 6.087510 5.968501 4.293943 0.000000 6.945864 5.716663 6.112354 6.861477 5.444565 3.904460 6.241404 6.083953 3.405869 3.401007 6.059348 6.912070 2.155436 2.157294 1.084265 5.806292 5.693109 5.216686 5.041309 4.481568 4.379158 6.223008 6.141278 7.160714 5.917524 5.956209 6.494312 4.285242 4.286285 7.139258 7.827149 7.205123 2.486370 2.489270 0.000000 4.892769 3.030504 4.919598 3.675324 5.537134 4.991420 6.020524 6.911712 5.385047 4.676835 3.673723 2.702315 5.484208 4.789199 5.203330 2.139251 3.366434 1.083980 3.865156 2.149780 3.393332 6.808948 5.346475 7.495276 6.947739 7.545720 5.459465 5.961274 4.766543 4.476262 3.529954 2.314215 6.118759 4.963167 5.661640 0.000000 2.825042 5.991696 6.034855 5.203575 6.604305 5.801920 7.944928 7.119032 6.629059 4.468484 5.605276 4.710421 6.385870 4.097198 5.218381 3.420250 2.148858 3.863711 1.082611 3.397978 2.157759 8.577831 7.929667 7.854977 6.417115 7.736493 5.797015 7.665068 3.982088 5.004509 4.904166 5.537234 7.291673 3.212789 5.382199 4.947660 0.000000 5.621820 4.854246 6.376880 5.562137 6.636183 5.564509 7.325936 7.841661 5.656132 4.905515 5.423181 4.677905 5.135344 4.296018 4.427549 3.414296 3.847161 2.148886 3.395538 1.083635 2.152971 7.877380 6.760954 8.662730 7.702301 8.270461 6.817865 6.429164 5.210272 6.129497 5.393562 4.647076 5.611451 4.160435 4.404033 2.473347 4.298033 0.000000 4.857684 6.083613 6.842095 6.147185 7.109435 5.944687 8.196163 7.933259 6.282728 4.804297 6.199862 5.422163 5.630898 3.914962 4.431068 3.905791 3.381213 3.397512 2.145066 2.156781 1.083599 8.701797 7.934353 8.821035 7.465869 8.356819 6.957106 7.278360 4.866196 6.333680 5.912786 5.861499 6.272378 3.174234 4.217429 4.294442 2.480424 2.490616 0.000000 7.251300 3.587538 2.643229 4.559021 2.154773 3.498959 1.091968 2.743141 4.013194 4.663275 3.427192 5.804999 5.405280 5.901697 6.218850 6.427504 7.051786 6.781096 7.907974 7.662032 8.184682 1.765333 1.772694 2.505182 3.734038 3.132756 3.310279 3.631949 4.814467 4.851762 6.578374 5.843976 6.017249 6.797576 7.284293 6.605981 8.544976 8.138515 9.000639 0.000000 C17H19ClN2O 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 0 283.6476999999998 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;3;4;2;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nCl0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.8931,-1.3621,-1.6295;-.7354,-1.0068,1.843;-1.4522,-1.8679,-.1575;.6849,-2.325,.629;-2.6363,-.9835,-.3017;-2.1996,.4939,-.307;-3.6602,-1.312,.7944;-3.2517,-1.3129,-1.6739;-2.9499,1.4957,.3156;-1.0332,.8693,-.9893;-.5181,-1.6769,.8231;1.8797,-1.7878,1.2923;-2.5426,2.8316,.2675;-.6237,2.199,-1.038;-1.3778,3.1899,-.4072;2.2349,-.3785,.8582;2.6799,-.0695,-.4316;2.0937,.6905,1.7507;2.9778,1.2289,-.8306;2.3842,2.0001,1.3758;2.8263,2.2699,.0827;-4.5981,-.782,.6186;-3.2879,-1.0477,1.7838;-3.5642,-2.3603,-1.7116;-2.5345,-1.1292,-2.4786;-4.126,-.6822,-1.8438;-1.0993,-2.242,-1.0292;-3.8553,1.2478,.8543;-.4248,.1147,-1.4749;.849,-2.6537,-.3138;2.6995,-2.4728,1.0744;1.7207,-1.8012,2.369;-3.1379,3.5892,.7657;.2902,2.4582,-1.5596;-1.0573,4.2252,-.4379;1.7426,.4806,2.7546;3.3186,1.4228,-1.8398;2.2587,2.8061,2.0891;3.0484,3.2852,-.2239;-3.8714,-2.3832,.7746; 0.4026869 0.2485740 0.1996594 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= 998 RedAO= T EigKep= 1.12D-06 NBF= 998 NBsUse= 994 1.00D-06 EigRej= 9.56D-07 NBFU= 994 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= 1123 1123 1123 1123 1123 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 1 1 -1304.53657229904 -1304.59173480533 -0.055162506297 -1304.59167942918 0.000055376157 -1304.59198622591 -0.000306796735 -1304.59201174784 -0.000025521928 -1304.59201527227 -0.000003524433 -1304.59201541360 -0.000000141330 -1304.59201542497 -0.000000011362 -1304.59201542715 -0.000000002179 -1304.59201542729 -0.000000000146 -1304.59201542742 -0.000000000126 -1304.59201542722 0.000000000196 -1304.59201543 12 1.299418803617e+03 -6.769927389587e+03 2.310049265469e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3772318505 LenY= 3771054005 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. PT38617.600S 2023-05-23T14:55:41.000 -101.55799 -19.09304 -14.33232 -14.32980 -10.29861 -10.23952 -10.22639 -10.20945 -10.19515 -10.18474 -10.18156 -10.18066 -10.18054 -10.17743 -10.17134 -10.17045 -10.16936 -10.16928 -10.16875 -10.15796 -10.15075 -9.47294 -7.23651 -7.22831 -7.22793 -1.05308 -0.93800 -0.91705 -0.89097 -0.85506 -0.83977 -0.79529 -0.77132 -0.74513 -0.73951 -0.73351 -0.69196 -0.68894 -0.62404 -0.61544 -0.60671 -0.60015 -0.58428 -0.56403 -0.55542 -0.52463 -0.51616 -0.48650 -0.47840 -0.46838 -0.46184 -0.45728 -0.44711 -0.44274 -0.43833 -0.43513 -0.43022 -0.41963 -0.41271 -0.39892 -0.39656 -0.38912 -0.38409 -0.37634 -0.37179 -0.36592 -0.36276 -0.35599 -0.35066 -0.34219 -0.33419 -0.33261 -0.32495 -0.28944 -0.27919 -0.26486 -0.25828 -0.25601 -0.25491 -0.24323 -0.02788 -0.02525 -0.01734 -0.01350 -0.00183 0.00226 0.01448 0.01733 0.02081 0.02716 0.03359 0.03421 0.03645 0.04220 0.04386 0.05311 0.05446 0.05621 0.05884 0.06246 0.06680 0.06958 0.07434 0.07982 0.08230 0.08773 0.09295 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1.11543 1.11760 1.12451 1.12807 1.13137 1.13932 1.14806 1.15257 1.15556 1.16153 1.16485 1.16999 1.17371 1.17835 1.18438 1.18913 1.19329 1.20147 1.20587 1.20778 1.21155 1.21424 1.21807 1.22406 1.22667 1.23414 1.23585 1.24214 1.24403 1.24573 1.24762 1.25331 1.25743 1.26680 1.27022 1.27617 1.27865 1.28790 1.28899 1.28965 1.29569 1.30239 1.30652 1.31196 1.31816 1.32017 1.32434 1.32987 1.33468 1.33525 1.34553 1.34974 1.35320 1.35505 1.36262 1.36666 1.36781 1.37319 1.38323 1.38421 1.39139 1.39295 1.39631 1.40368 1.40696 1.40856 1.41580 1.42433 1.42613 1.43142 1.43570 1.43575 1.44307 1.44477 1.45047 1.46022 1.46326 1.46547 1.47591 1.48297 1.48449 1.48886 1.50076 1.50355 1.50629 1.50961 1.51436 1.52552 1.52755 1.53388 1.53749 1.54328 1.54519 1.55197 1.55507 1.56409 1.56553 1.56925 1.57939 1.58328 1.59427 1.59815 1.60242 1.60885 1.61758 1.62804 1.62915 1.63953 1.64465 1.66043 1.66274 1.66850 1.68162 1.69600 1.70086 1.70552 1.70879 1.71805 1.72851 1.73835 1.75047 1.75907 1.76007 1.76529 1.78247 1.79343 1.79913 1.81639 1.82405 1.83680 1.84020 1.84888 1.86135 1.87323 1.88331 1.89817 1.90735 1.91041 1.91666 1.92720 1.93198 1.93760 1.95005 1.95790 1.96476 1.97375 1.98561 1.98767 1.99562 2.00511 2.00970 2.02173 2.03885 2.04435 2.04637 2.05786 2.06516 2.06879 2.07455 2.08585 2.09589 2.10297 2.10940 2.11447 2.12142 2.12797 2.13601 2.15692 2.16376 2.16857 2.17357 2.18848 2.19417 2.20410 2.21206 2.23473 2.23867 2.24215 2.24904 2.27220 2.27835 2.29142 2.31106 2.32049 2.33409 2.34213 2.36380 2.38061 2.38588 2.39385 2.40546 2.41090 2.41498 2.42433 2.43196 2.44930 2.45523 2.46618 2.48509 2.49369 2.50683 2.51137 2.51454 2.54360 2.56025 2.56232 2.56651 2.58839 2.59428 2.61491 2.64037 2.66000 2.66558 2.67941 2.68543 2.69664 2.71303 2.72969 2.73798 2.74654 2.75809 2.77494 2.78247 2.79601 2.80211 2.80534 2.81405 2.81715 2.82694 2.83287 2.84176 2.84959 2.85500 2.86076 2.86518 2.86732 2.88027 2.89170 2.89952 2.90091 2.90752 2.91120 2.91487 2.92305 2.92882 2.93278 2.94030 2.94747 2.95065 2.95652 2.96356 2.97474 2.98701 2.99271 2.99938 3.00296 3.01633 3.02702 3.02797 3.03896 3.05379 3.06049 3.06379 3.08025 3.09013 3.10595 3.10792 3.11762 3.12459 3.13223 3.14476 3.15056 3.15639 3.16163 3.17202 3.18348 3.18629 3.19820 3.21047 3.21922 3.22729 3.23336 3.23737 3.24918 3.25635 3.26298 3.27053 3.27263 3.28537 3.28602 3.29330 3.29495 3.30070 3.30864 3.31125 3.31849 3.32272 3.32637 3.33683 3.34737 3.35748 3.36505 3.37456 3.38356 3.39579 3.39727 3.41239 3.41938 3.42370 3.43253 3.43881 3.44203 3.44693 3.45337 3.45839 3.46563 3.47771 3.48228 3.49250 3.50773 3.52220 3.52948 3.54330 3.55769 3.56763 3.57168 3.58721 3.59854 3.60522 3.61789 3.62351 3.62581 3.63219 3.63946 3.65022 3.66096 3.67658 3.69248 3.70329 3.71234 3.71703 3.73087 3.74528 3.74750 3.75924 3.76758 3.78755 3.79003 3.79971 3.80211 3.81301 3.81598 3.82735 3.84061 3.84767 3.85637 3.86047 3.87313 3.88231 3.88843 3.90889 3.91745 3.92133 3.93312 3.95753 3.96787 3.99877 4.00703 4.01929 4.05589 4.06667 4.08198 4.09333 4.10517 4.12103 4.13023 4.14042 4.16898 4.17928 4.18937 4.20587 4.21426 4.21885 4.22953 4.23216 4.24704 4.25536 4.25815 4.27367 4.27969 4.28385 4.29958 4.31188 4.31548 4.32396 4.32745 4.33174 4.33710 4.34355 4.35206 4.35649 4.36700 4.36946 4.37389 4.38117 4.38731 4.39891 4.40999 4.42335 4.42688 4.43147 4.44294 4.44310 4.45461 4.46969 4.48033 4.48856 4.49145 4.50734 4.52094 4.53336 4.54133 4.55242 4.56463 4.58050 4.58551 4.58986 4.59371 4.60371 4.60541 4.61338 4.62278 4.64082 4.65541 4.67036 4.67488 4.69018 4.69251 4.70797 4.72410 4.74398 4.74846 4.75366 4.75965 4.77811 4.78887 4.80334 4.81513 4.83975 4.84990 4.86708 4.89064 4.90809 4.92554 4.94053 4.95226 4.96391 4.98230 5.01442 5.03312 5.03742 5.06604 5.11606 5.17055 5.19523 5.19982 5.21591 5.21768 5.23251 5.27132 5.29621 5.30800 5.33235 5.36707 5.38785 5.44864 5.45552 5.47535 5.48970 5.55162 5.55723 5.64090 5.67605 5.71181 5.72170 5.77858 5.80750 5.82779 5.83330 5.84920 5.87158 5.88225 5.90996 5.91594 5.92844 5.93912 5.95871 5.97446 5.98438 5.99320 6.00998 6.01523 6.18685 6.21096 6.24979 6.28203 6.31250 6.46236 6.60599 6.64924 6.89145 6.98998 7.10608 7.11486 7.12482 7.15557 7.16091 7.17142 7.18051 7.20457 7.21755 7.24241 7.25100 7.25813 7.28169 7.29982 7.30999 7.32265 7.32904 7.33745 7.34841 7.35515 7.36180 7.38312 7.39950 7.41326 7.43635 7.44285 7.45312 7.45421 7.45787 7.47444 7.47930 7.48912 7.50071 7.51932 7.54473 7.57507 7.61713 7.62550 7.62914 7.64164 7.65310 7.65738 7.66711 7.69937 7.73241 7.76180 7.78824 7.80619 7.81661 7.86080 7.86350 7.88922 7.91983 7.93028 7.95763 7.96307 7.97557 7.98513 7.99017 8.00635 8.01825 8.03379 8.08089 8.10071 8.16892 8.20491 8.24302 8.24826 8.28321 8.30123 8.30960 8.31816 8.32537 8.32729 8.40965 8.43527 8.45116 8.48837 8.51967 8.55342 8.66319 8.71910 8.90385 9.36749 9.39341 10.09632 10.43484 10.45880 10.61660 10.70173 10.78693 10.89921 11.07698 11.31893 11.36233 11.53137 14.49302 14.52326 14.70137 14.87456 15.14007 23.99325 24.03940 24.34435 24.44259 24.46045 24.50827 24.93122 24.96626 24.97453 24.97658 25.23840 25.35868 25.37243 25.40330 25.41195 25.78341 25.79790 26.26465 27.12480 28.40673 36.10348 36.16978 50.46107 216.12620 1-A. Mulliken charges: 1 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 Cl O N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.797737 -0.896317 -0.953449 -0.847667 0.346110 1.211488 -0.377004 -0.462003 -0.707588 -0.360536 1.475198 -0.125858 -0.250313 -0.155198 -0.567790 0.995291 1.070355 -0.361046 -0.945129 -0.454998 -0.075729 0.175034 0.170210 0.164503 0.171257 0.167255 0.267597 0.152426 0.151118 0.243355 0.185294 0.161218 0.153415 0.147674 0.152590 0.153397 0.159483 0.158712 0.153048 0.152332 -0.00000 0.8009 -0.0776 -4.1613 4.2384 -125.4780 -118.8801 -135.6531 4.5979 4.6956 7.3634 1.1924 7.7903 -8.9827 4.5979 4.6956 7.3634 -48.4628 9.9061 -9.6892 20.5841 -1.9731 4.2410 19.6276 -3.3459 -9.7215 -25.3224 -4567.0975 -2335.8757 -1160.5694 9.8836 -61.0983 8.8061 68.4652 3.5688 38.0211 -1111.3067 -958.3854 -600.5876 4.8496 -20.8660 16.6928 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-BELVIS27 APULGAR 2023-05-23T00:00:00.000 0 Single Point cumyluron CONF42 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1304.5920154 RMSD=2.723e-09 Dipole=-0.2609834,1.0606164,1.2599968 Quadrupole=4.1096475,-5.7883331,1.6786856,0.7189979,6.629492,-4.7156305 PG=C01 [X(C17H19Cl1N2O1)] 0 -2.0508237934 -0.401685123 2.7945920217 0 1.1319866466 -1.6938222876 -0.8865518638 0 2.1448339158 -0.6518201688 0.887002037 0 0.3311192028 -2.06337779 1.2231340059 0 2.9072455204 0.3365805356 0.0828428926 0 1.9434550877 1.1946772132 -0.7588241894 0 3.9664475922 -0.3913531238 -0.7573828782 0 3.6174964394 1.2544942922 1.0943142096 0 2.2510468953 1.6031888449 -2.0598229415 0 0.729790737 1.6226577168 -0.2012839366 0 1.1966380996 -1.4649036476 0.3299131249 0 -0.985780959 -2.4920611968 0.7351799239 0 1.3686881524 2.4066683386 -2.7869395733 0 -0.1522559372 2.421914005 -0.9232506995 0 0.1629128735 2.8184233143 -2.2240117985 0 -1.8432742654 -1.3530050071 0.217477725 0 -2.3570987235 -0.3502645695 1.046781972 0 -2.1279769701 -1.24998358 -1.149090604 0 -3.1200129257 0.7060707249 0.5610983025 0 -2.8884663885 -0.201418885 -1.6611368336 0 -3.3847614725 0.7786383962 -0.8047175544 0 4.6356404339 0.3236109771 -1.2396097591 0 3.5102807422 -1.0170948493 -1.5240164649 0 4.3038495589 0.6762961714 1.7193141094 0 2.8935501584 1.7601458492 1.7391972046 0 4.1896231119 2.0146860657 0.5596728377 0 1.9701121233 -0.3693932536 1.8430713156 0 3.1765543575 1.2930938316 -2.5274918505 0 0.4583202034 1.3155275519 0.8024001136 0 0.3147927312 -1.6517953051 2.1473422336 0 -1.482416411 -2.9983863908 1.563237422 0 -0.8460541519 -3.2239573175 -0.058241396 0 1.6268092793 2.7033861641 -3.7977908351 0 -1.0900835622 2.7251303086 -0.4727399741 0 -0.5255342863 3.4351681956 -2.7908420471 0 -1.7352476832 -2.0091017929 -1.8158110455 0 -3.497062421 1.4611026049 1.2391890407 0 -3.0860253822 -0.1474414897 -2.7252431628 0 -3.9713575305 1.6036555298 -1.1912897611 0 4.5678833467 -1.0240763023 -0.1013876352