Gaussian 16 GINC-GARGANTA APULGAR Optimization propyzamide CONF2 gas EM64L-G16RevC.01 26-Feb-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 27 27 66 66 434 (5D, 7F) 6-311+G(d,p) 75 75 C1[X(C12H11Cl2NO)] C1[X(C12H11Cl2NO)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 245.0404999999999 0 1 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;1;2;4;3;17;18;19;20;21;22;23;24;25;26;27/rA:27nCl0Cl0O0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.545,-2.2839,.6068;-2.6707,2.9676,-.05;1.505,-1.6041,-.9291;2.0625,.452,-.1454;3.5149,.2985,-.2135;4.1199,1.6056,.3095;3.979,.0667,-1.6542;1.1837,-.5327,-.4697;-.2578,-.1963,-.2149;3.9621,-.8033,.6501;-.734,1.1093,-.246;-1.128,-1.2516,.029;-2.4623,-.9833,.2761;-2.0774,1.3482,-.0063;-2.9555,.3127,.2638;4.3613,-1.6723,1.3736;1.7348,1.1612,.4899;3.8064,2.444,-.3143;3.8205,1.7994,1.3407;5.2062,1.551,.2878;5.0679,.0555,-1.6906;3.6147,-.8778,-2.0471;3.6215,.8771,-2.2901;-.0836,1.9385,-.4898;-.7579,-2.2673,.0266;-4.001,.5089,.4536;4.7005,-2.459,2.0032; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-4807341/Gau-26057.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-4807341/" chk=/home/apulgar/almacen/pesticidas/3_herbicides/propyzamide/gaussian/gas/CONF #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization propyzamide CONF2 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 35 35 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 9 9 10 11 11 12 12 13 14 15 16 13 14 8 5 8 17 6 7 10 18 19 20 21 22 23 9 11 12 16 14 24 13 25 15 15 26 27 1.7243 1.7253 1.2092 1.4621 1.3591 1.0069 1.5323 1.5312 1.4696 1.0911 1.0911 1.0879 1.0896 1.0858 1.0905 1.502 1.3902 1.3894 1.1992 1.3853 1.0817 1.3832 1.081 1.3868 1.3843 1.0806 1.0632 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 8 4 4 4 6 6 7 5 5 5 18 18 19 5 5 5 21 21 22 3 3 4 8 8 11 9 9 14 9 9 13 1 1 12 2 2 11 13 13 14 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 8 17 17 6 7 10 7 10 10 18 19 20 19 20 20 21 22 23 22 23 23 4 9 9 11 12 12 14 24 24 13 25 25 12 15 15 11 15 15 14 26 26 123.7205 115.2502 116.7711 106.6612 111.1467 110.7066 109.3098 108.5943 110.3133 110.2994 111.4588 110.1576 108.9677 108.3036 107.558 109.6259 111.7449 109.6832 108.3165 108.4081 108.9912 124.1114 121.1898 114.6987 122.3662 117.4389 120.1798 119.3581 121.2659 119.3369 119.2214 119.9142 120.8641 119.5791 118.9011 121.5198 119.401 119.2691 121.3296 118.3698 120.8147 120.8142 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A43 A44 A45 A46 5 10 5 10 10 16 10 16 16 27 16 27 1 1 1 1 -1 -1 -2 -2 181.9256 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.0264 181.3889 179.0186 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 8 8 8 17 17 17 5 5 17 17 4 4 4 7 7 7 10 10 10 4 4 4 6 6 6 10 10 10 3 3 4 4 8 8 12 12 8 8 11 11 9 9 24 24 9 9 25 25 1 1 12 12 2 2 11 11 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 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 5 5 5 5 5 5 8 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 15 15 15 15 6 7 10 6 7 10 3 9 3 9 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 11 12 11 12 14 24 14 24 13 25 13 25 2 15 2 15 1 15 1 15 14 26 14 26 13 26 13 26 -176.8042 64.1276 -58.838 -20.8063 -139.8745 97.1599 -5.0223 175.034 -160.6872 19.3691 -60.7572 60.4256 179.7389 59.4995 -179.3176 -60.0043 179.8963 -58.9208 60.3924 174.3685 -65.5364 55.4461 56.8995 176.9946 -62.0229 -62.44 57.6552 178.6376 -151.9132 26.671 28.0323 -153.3835 179.7758 2.0679 1.2294 -176.4785 179.6181 -0.2191 -1.7653 178.3975 -179.7909 0.0045 -2.0383 177.7571 -178.9542 1.094 0.8814 -179.0704 -179.8358 -0.2528 0.1163 179.6994 179.1235 -0.4595 -0.6722 179.7448 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 450 A 434 A 698 450 1223.0745009889 27 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= 434 RedAO= T EigKep= 1.29D-06 NBF= 434 NBsUse= 432 1.00D-06 EigRej= 9.86D-07 NBFU= 432 Berny optimization. local minimum Step number 10 out of a maximum of 139 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00339 0.00364 0.00729 0.00944 0.01532 0.01777 0.02235 0.02261 0.02267 0.02275 0.02281 0.02286 0.02291 0.02294 0.02383 0.03227 0.03558 0.05169 0.05481 0.05568 0.05657 0.05717 0.05832 0.06462 0.07608 0.08316 0.08874 0.14528 0.15173 0.15960 0.15989 0.15999 0.16002 0.16006 0.16009 0.16044 0.16110 0.18333 0.18674 0.19322 0.23370 0.23516 0.24319 0.24920 0.24993 0.24999 0.27604 0.28125 0.28770 0.29396 0.31783 0.33069 0.34505 0.34693 0.34735 0.34790 0.34918 0.35059 0.35545 0.35766 0.35865 0.35918 0.36210 0.38095 0.40000 0.43519 0.43687 0.46619 0.47607 0.47787 0.48144 0.50049 0.53861 0.99575 1.04884 -1.32604021e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 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 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 3.31609 3.31965 2.30339 2.79974 2.58902 1.90680 2.91426 2.91436 2.78510 2.06590 2.06623 2.06035 2.06326 2.05512 2.06520 2.85451 2.64095 2.63910 2.27019 2.62880 2.04463 2.62315 2.04369 2.63282 2.62746 2.04280 2.00823 2.16364 2.01091 2.03868 1.85883 1.92641 1.92707 1.91593 1.90510 1.92913 1.91737 1.93862 1.91665 1.90766 1.89873 1.88410 1.90959 1.93166 1.90743 1.90478 1.90255 1.90758 2.15925 2.11223 2.01169 2.14302 2.04093 2.09886 2.07850 2.11914 2.08483 2.07945 2.08510 2.11862 2.08544 2.07279 2.12495 2.08220 2.07667 2.12428 2.06010 2.11166 2.11139 3.16870 3.12619 3.16150 3.12402 -3.13109 1.07329 -1.06488 -0.39645 -2.47526 1.66976 -0.09884 3.04976 -2.82759 0.32101 -1.05535 1.05737 3.14019 1.03028 -3.14019 -1.05736 -3.13595 -1.02323 1.05960 3.08217 -1.10143 1.00022 1.03840 3.13798 -1.04355 -1.06406 1.03552 3.13717 -2.64792 0.46423 0.48687 -2.68416 3.12502 0.02437 0.01381 -3.08684 -3.13616 -0.00059 -0.02322 3.11234 -3.13040 0.00324 -0.02893 3.10471 -3.12795 0.01606 0.01979 -3.11938 -3.13862 -0.00493 0.00057 3.13426 3.12330 -0.01039 -0.01037 3.13913 0.00000 0.00001 -0.00000 0.00003 0.00003 -0.00001 -0.00000 -0.00002 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00001 0.00005 0.00004 -0.00002 -0.00002 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 0.00001 0.00002 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00003 0.00003 0.00002 0.00000 0.00001 0.00002 0.00000 -0.00001 0.00002 0.00002 0.00001 0.00001 0.00002 0.00002 0.00001 -0.00001 0.00001 0.00002 -0.00000 0.00002 0.00001 0.00001 0.00001 0.00003 0.00003 0.00000 -0.00001 -0.00012 0.00000 0.00005 -0.00001 -0.00010 0.00000 0.00006 0.00003 0.00001 0.00001 0.00001 -0.00002 -0.00000 0.00000 -0.00000 0.00003 -0.00003 0.00001 0.00000 0.00001 -0.00001 0.00003 0.00002 -0.00005 -0.00002 0.00001 0.00001 -0.00000 -0.00002 0.00002 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00007 0.00028 -0.00000 0.00027 -0.00031 -0.00033 -0.00027 -0.00047 -0.00049 -0.00043 -0.00019 -0.00021 -0.00001 -0.00004 -0.00004 -0.00003 -0.00004 -0.00013 -0.00012 -0.00013 -0.00006 -0.00005 -0.00006 0.00014 0.00014 0.00011 0.00017 0.00017 0.00014 0.00008 0.00008 0.00005 -0.00036 -0.00032 -0.00033 -0.00030 -0.00003 -0.00004 -0.00007 -0.00007 0.00004 -0.00001 0.00007 0.00003 0.00001 0.00003 0.00001 0.00004 -0.00003 -0.00004 0.00001 0.00001 -0.00001 0.00001 -0.00000 0.00001 0.00003 0.00001 0.00000 -0.00001 0.00005 0.00006 -0.00001 0.00012 0.00003 -0.00002 -0.00004 -0.00006 -0.00006 -0.00002 0.00000 0.00001 0.00000 -0.00002 -0.00001 0.00008 0.00001 -0.00001 0.00001 -0.00004 -0.00002 -0.00005 -0.00000 -0.00004 -0.00006 -0.00000 0.00001 -0.00002 -0.00023 -0.00019 0.00001 0.00007 -0.00007 -0.00005 0.00001 0.00002 -0.00003 0.00000 0.00002 -0.00000 0.00003 -0.00002 -0.00004 0.00003 -0.00004 0.00002 0.00000 0.00002 -0.00012 -0.00009 0.00021 0.00017 -0.00010 -0.00007 0.00001 0.00007 -0.00008 0.00001 -0.00004 0.00003 -0.00001 -0.00004 0.00005 -0.00002 -0.00003 0.00005 -0.00007 0.00003 0.00004 -0.00016 0.00004 -0.00003 -0.00004 0.00045 0.00046 0.00043 -0.00084 -0.00082 -0.00086 -0.00037 -0.00011 0.00094 0.00120 0.00004 0.00002 0.00001 0.00010 0.00008 0.00008 0.00011 0.00009 0.00008 -0.00017 -0.00015 -0.00012 -0.00019 -0.00017 -0.00015 -0.00018 -0.00017 -0.00014 0.00033 0.00021 0.00008 -0.00004 0.00008 0.00013 0.00021 0.00025 -0.00007 0.00006 -0.00018 -0.00005 -0.00003 -0.00011 -0.00007 -0.00015 0.00008 0.00005 -0.00005 -0.00008 0.00002 -0.00005 0.00005 -0.00002 -0.00010 -0.00003 -0.00002 0.00005 0.00008 0.00009 0.00001 0.00012 0.00004 0.00000 -0.00003 -0.00006 -0.00004 -0.00000 0.00002 0.00002 0.00002 0.00000 0.00000 0.00007 0.00002 0.00001 0.00000 -0.00002 -0.00001 -0.00004 0.00000 -0.00000 -0.00004 -0.00000 0.00000 -0.00014 -0.00023 -0.00014 0.00000 -0.00003 -0.00006 0.00001 0.00004 0.00004 -0.00002 0.00001 0.00000 -0.00001 0.00003 -0.00002 -0.00001 0.00000 -0.00003 0.00002 0.00001 0.00002 -0.00009 -0.00007 0.00016 0.00014 -0.00009 -0.00005 0.00001 0.00005 -0.00006 0.00001 -0.00005 0.00003 -0.00001 -0.00004 0.00004 -0.00003 -0.00002 0.00004 -0.00006 0.00002 0.00004 -0.00010 0.00032 -0.00003 0.00023 0.00014 0.00014 0.00015 -0.00131 -0.00131 -0.00129 -0.00055 -0.00032 0.00093 0.00116 -0.00000 -0.00001 -0.00003 -0.00003 -0.00004 -0.00005 0.00005 0.00004 0.00003 -0.00003 -0.00001 -0.00001 -0.00002 -0.00000 -0.00000 -0.00010 -0.00009 -0.00009 -0.00002 -0.00011 -0.00025 -0.00033 0.00005 0.00009 0.00014 0.00018 -0.00003 0.00006 -0.00011 -0.00002 -0.00002 -0.00008 -0.00006 -0.00011 0.00005 0.00001 -0.00004 -0.00008 0.00002 -0.00004 0.00005 -0.00000 -0.00007 -0.00002 -0.00002 0.00004 3.31617 3.31974 2.30341 2.79986 2.58906 1.90680 2.91423 2.91430 2.78506 2.06590 2.06625 2.06037 2.06328 2.05512 2.06520 2.85458 2.64097 2.63910 2.27020 2.62878 2.04462 2.62311 2.04370 2.63282 2.62742 2.04280 2.00823 2.16350 2.01068 2.03855 1.85883 1.92638 1.92701 1.91594 1.90514 1.92917 1.91735 1.93863 1.91665 1.90765 1.89876 1.88408 1.90958 1.93167 1.90739 1.90480 1.90256 1.90759 2.15915 2.11216 2.01185 2.14316 2.04084 2.09881 2.07851 2.11919 2.08477 2.07947 2.08505 2.11865 2.08544 2.07275 2.12500 2.08218 2.07665 2.12433 2.06004 2.11168 2.11144 3.16861 3.12651 3.16147 3.12425 -3.13096 1.07342 -1.06473 -0.39776 -2.47657 1.66847 -0.09940 3.04943 -2.82666 0.32217 -1.05535 1.05735 3.14017 1.03025 -3.14023 -1.05741 -3.13590 -1.02319 1.05962 3.08214 -1.10144 1.00021 1.03838 3.13798 -1.04356 -1.06416 1.03544 3.13709 -2.64794 0.46412 0.48662 -2.68450 3.12507 0.02446 0.01395 -3.08666 -3.13619 -0.00053 -0.02333 3.11232 -3.13042 0.00317 -0.02899 3.10460 -3.12790 0.01608 0.01974 -3.11946 -3.13860 -0.00497 0.00062 3.13425 3.12323 -0.01040 -0.01039 3.13917 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000049 0.000010 0.001635 0.000504 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.618927e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 9 9 10 11 11 12 12 13 14 15 16 13 14 8 5 8 17 6 7 10 18 19 20 21 22 23 9 11 12 16 14 24 13 25 15 15 26 27 1.7548 1.7567 1.2189 1.4816 1.37 1.009 1.5422 1.5422 1.4738 1.0932 1.0934 1.0903 1.0918 1.0875 1.0929 1.5105 1.3975 1.3965 1.2013 1.3911 1.082 1.3881 1.0815 1.3932 1.3904 1.081 1.0627 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 8 4 4 4 6 6 7 5 5 5 18 18 19 5 5 5 21 21 22 3 3 4 8 8 11 9 9 14 9 9 13 1 1 12 2 2 11 13 13 14 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 8 17 17 6 7 10 7 10 10 18 19 20 19 20 20 21 22 23 22 23 23 4 9 9 11 12 12 14 24 24 13 25 25 12 15 15 11 15 15 14 26 26 123.9676 115.2166 116.808 106.503 110.375 110.4132 109.7745 109.1542 110.5312 109.8572 111.0748 109.816 109.3006 108.7892 107.9511 109.4116 110.6762 109.2876 109.1359 109.0083 109.296 123.7157 121.0218 115.2613 122.7861 116.9365 120.2558 119.0894 121.4175 119.452 119.1439 119.4673 121.3878 119.487 118.7621 121.7507 119.3015 118.9846 121.7124 118.035 120.9895 120.974 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A43 A44 A45 5 10 5 10 16 10 16 27 16 1 1 1 -1 -1 -2 181.5534 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 179.1177 181.1406 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 8 8 8 17 17 17 5 5 17 17 4 4 4 7 7 7 10 10 10 4 4 4 6 6 6 10 10 10 3 3 4 4 8 8 12 12 8 8 11 11 9 9 24 24 9 9 25 25 1 1 12 12 2 2 11 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 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 5 5 5 5 5 5 8 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 15 15 15 6 7 10 6 7 10 3 9 3 9 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 11 12 11 12 14 24 14 24 13 25 13 25 2 15 2 15 1 15 1 15 14 26 14 26 13 26 13 -179.3985 61.4947 -61.0131 -22.7151 -141.8219 95.6703 -5.6633 174.7381 -162.0093 18.3922 -60.4672 60.5827 179.9198 59.0307 -179.9194 -60.5823 -179.6764 -58.6265 60.7106 176.5955 -63.1074 57.3083 59.4959 179.793 -59.7913 -60.9659 59.3311 179.7468 -151.7147 26.5984 27.8956 -153.7913 179.0503 1.3962 0.7914 -176.8627 -179.6887 -0.0339 -1.3305 178.3242 -179.3587 0.1858 -1.6578 177.8868 -179.2185 0.9203 1.1337 -178.7276 -179.8294 -0.2827 0.0328 179.5796 178.9517 -0.5951 -0.5943 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0280071205 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 245.0404999999999 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245.0404999999999 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;1;2;4;3;17;18;19;20;21;22;23;24;25;26;27/rA:27nCl0Cl0O0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.5727,-2.34,.5325;-2.7295,2.9924,.0203;1.4989,-1.5796,-.972;2.0781,.4646,-.1337;3.5487,.3001,-.2066;4.1627,1.6274,.2829;3.987,.0271,-1.6598;1.1807,-.5119,-.4776;-.2683,-.1786,-.2107;3.9884,-.7921,.6798;-.755,1.1315,-.2057;-1.1357,-1.2523,.0014;-2.4787,-.9986,.2443;-2.1086,1.3492,.0296;-2.9881,.298,.2634;4.3742,-1.6576,1.4182;1.7561,1.1728,.5089;3.839,2.4472,-.3639;3.8662,1.8413,1.3134;5.2508,1.5647,.2524;5.0764,-.0312,-1.7054;3.5646,-.9085,-2.0189;3.6473,.8457,-2.2992;-.1096,1.9737,-.4175;-.7503,-2.2622,-.0322;-4.0375,.481,.4471;4.7026,-2.4393,2.0589; 0.000000 5.422980 0.000000 5.344460 6.306127 0.000000 6.343605 5.433842 2.284000 0.000000 7.630937 6.834874 2.884537 1.481557 0.000000 8.697109 7.030994 4.353737 2.423085 1.542162 0.000000 8.219435 7.531784 3.040567 2.482831 1.542213 2.523085 0.000000 5.192026 5.274208 1.218904 1.370049 2.517985 3.747969 3.092538 0.000000 4.017907 4.020727 2.380177 2.434149 3.846879 4.810302 4.499973 1.510540 0.000000 7.719336 7.738715 3.089653 2.426996 1.473810 2.458024 2.478881 3.049816 4.391907 0.000000 4.531664 2.722689 3.607883 2.911388 4.383217 4.966728 5.081397 2.553642 1.397532 5.194595 0.000000 2.721057 4.534131 2.827704 3.646169 4.939336 6.036998 5.535250 2.478577 1.396550 5.189273 2.422858 0.000000 1.754797 4.005232 4.199761 4.800841 6.182177 7.141831 6.817841 3.761493 2.401124 6.485013 2.776878 1.388113 0.000000 4.000826 1.756682 4.753411 4.282272 5.758609 6.282639 6.462122 3.813143 2.403873 6.494740 1.391101 2.777582 2.386466 0.000000 2.715360 2.717763 5.018438 5.084486 6.553689 7.273402 7.240494 4.310871 2.801677 7.073435 2.429355 2.429679 1.393229 1.390390 0.000000 8.025186 8.604629 3.739832 3.490599 2.674774 3.482092 3.530199 3.886568 5.137488 1.201335 6.060081 5.703580 6.983863 7.279854 7.704660 0.000000 6.382508 4.865174 3.135991 1.009033 2.118247 2.459618 3.315566 2.035224 2.538113 2.978825 2.611054 3.808021 4.766363 3.898297 4.830415 3.961425 0.000000 8.868734 6.602277 4.696842 2.661665 2.172269 1.093226 2.749220 3.979384 4.877278 3.406538 4.781290 6.210271 7.221957 6.060935 7.184867 4.506838 2.593133 0.000000 8.569202 6.819109 4.746506 2.680816 2.187799 1.093403 3.485084 3.994623 4.847370 2.711336 4.915976 6.025872 7.033214 6.131002 7.103972 3.537200 2.355185 1.783494 0.000000 9.652954 8.110306 5.045992 3.380137 2.169561 1.090292 2.760082 4.627182 5.806349 2.707549 6.038766 6.984695 8.143428 7.365951 8.335729 3.537063 3.525964 1.775302 1.766099 0.000000 9.227413 8.547012 3.966523 3.421331 2.165586 2.745692 1.091829 4.112771 5.551645 2.729789 6.132294 6.556984 7.862285 7.519269 8.307830 3.590978 4.168539 3.077808 3.752801 2.531864 0.000000 7.713681 7.680625 2.411142 2.765737 2.178418 3.476618 1.087520 2.866439 4.300425 2.734279 5.109626 5.127704 6.453827 6.440457 7.042954 3.609775 3.740654 3.751677 4.330900 3.757520 1.775744 0.000000 8.384254 7.117030 3.501245 2.701301 2.164759 2.746634 1.092858 3.353424 4.554389 3.416600 4.883060 5.707145 6.884638 6.229558 7.134111 4.540267 3.401316 2.519341 3.753644 3.098237 1.778679 1.778348 0.000000 5.612819 2.844853 3.939601 2.672843 4.028466 4.343208 4.702684 2.801143 2.167989 5.064340 1.081972 3.411073 3.858129 2.141485 3.399622 6.054836 2.231672 3.977284 4.338280 5.417574 5.707235 4.936794 4.350598 0.000000 2.879354 5.615278 2.531493 3.930124 5.007781 6.274284 5.507520 2.644052 2.146134 5.012371 3.398134 1.081476 2.158748 3.858870 3.413145 5.360054 4.286517 6.584120 6.321578 7.123200 6.459682 4.939515 5.842739 4.301400 0.000000 2.860336 2.863677 6.075544 6.143188 7.616507 8.281649 8.308978 5.391717 3.882679 8.129621 3.409500 3.409339 2.158833 2.156107 1.081002 8.733512 5.835099 8.158667 8.066622 9.353371 9.378636 8.112060 8.168978 4.290031 4.308212 0.000000 8.415481 9.428449 4.493193 4.486429 3.737470 4.470316 4.519266 4.748960 5.913697 2.263899 6.903908 6.303019 7.545792 8.053791 8.358448 1.062709 4.912440 5.522077 4.424865 4.426735 4.484243 4.501866 5.558568 6.983169 5.842809 9.355000 0.000000 C12H11Cl2NO 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 0 245.0404999999999 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;1;2;4;3;17;18;19;20;21;22;23;24;25;26;27/rA:27nCl0Cl0O0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.6622,-2.4539,-.1452;2.9009,2.9153,-.156;-1.4579,-1.4822,1.0397;-1.9573,.486,-.0059;-3.4326,.3515,.0109;-3.9971,1.6381,-.625;-3.9432,.2183,1.46;-1.0961,-.4688,.4671;.3699,-.1834,.2412;-3.8521,-.8099,-.7937;.8819,1.1131,.1416;1.225,-1.2852,.1683;2.5825,-1.0753,-.0317;2.2491,1.2877,-.0471;3.1176,.2062,-.1429;-4.2202,-1.7328,-1.4689;-1.592,1.1279,-.6934;-3.6877,2.5081,-.0398;-3.649,1.753,-1.6551;-5.0865,1.5951,-.6412;-5.0344,.1811,1.4584;-3.5564,-.6872,1.9217;-3.6175,1.0863,2.0387;.2441,1.9809,.2455;.8187,-2.2818,.2742;4.1778,.3557,-.2919;-4.5338,-2.5644,-2.0516; 0.6073989 0.2187187 0.1723216 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= 445 445 445 445 445 MxSgAt= 27 MxSgA2= 27. 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= 434 RedAO= T EigKep= 1.08D-06 NBF= 434 NBsUse= 433 1.00D-06 EigRej= 5.18D-07 NBFU= 433 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= 445 445 445 445 445 MxSgAt= 27 MxSgA2= 27. 1 -5.22849178e-01 1.05444865e+00 -5.82741896e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 17 17 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.009131381 -0.010995299 0.002747459 -0.005264735 0.013703221 -0.000492053 0.005512797 -0.013625008 -0.007180219 -0.000551804 0.006054623 0.001306919 0.006717646 -0.001279476 0.002030841 0.002489538 0.005224830 0.001800592 0.001667761 -0.001244212 -0.006183419 -0.008332320 0.004962681 0.003250300 0.000761767 -0.000293924 -0.000478400 0.000216651 -0.000418912 0.000106252 0.003466532 0.004504551 -0.001133761 0.001671426 -0.005114682 0.000624893 0.004279186 0.004507965 -0.001459676 0.002495562 -0.006117399 0.000215599 -0.005581694 0.001298207 0.001023434 0.001480527 -0.003457498 0.002958571 -0.000705558 0.001420004 0.000694003 -0.000971581 0.001002130 -0.001327415 -0.000919800 -0.000160963 0.001580011 0.001615683 -0.000526312 -0.000116074 0.001751026 -0.000101944 0.000526132 -0.002059416 -0.001418337 0.000578467 -0.001059183 0.001514295 -0.000631074 0.000144077 0.000323449 0.000050666 0.001028225 -0.000178188 -0.000271300 -0.000561387 0.000115208 0.000095612 -0.000159546 0.000300990 -0.000316360 0.013703221 0.003853046 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1514.46364364507 -1514.46368523180 -0.000041586723 -1514.46368533929 -0.000000107492 -1514.46368571151 -0.000000372222 -1514.46368572272 -0.000000011205 -1514.46368572775 -0.000000005036 -1514.46368572805 -0.000000000302 -1514.46368572821 -0.000000000152 -1514.46368572814 0.000000000063 -1514.46368572825 -0.000000000106 -1514.46368572821 0.000000000038 -1514.46368573 11 1.509739946522e+03 -5.996366702696e+03 1.758475009718e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324207288 LenY= 11324004338 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) PT12531.500S 2023-02-26T12:21:27.000 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 Cl Cl O N C C C C C C C C C C C C H H H H H H H H H H H 0.409994 0.398572 -0.251972 0.178698 -0.103359 -0.515707 -0.432045 -0.691933 0.051198 0.655877 -0.953316 -0.327348 0.525181 0.782957 -0.728786 -0.861963 0.252100 0.155279 0.161869 0.166129 0.145130 0.191566 0.143959 0.154049 0.168559 0.169885 0.155427 -0.00000 -101.57227 -101.56800 -19.10687 -14.35878 -10.29523 -10.26572 -10.26448 -10.26336 -10.22062 -10.21597 -10.21448 -10.20716 -10.18989 -10.18009 -10.17247 -10.17206 -9.48681 -9.48256 -7.25149 -7.24726 -7.24160 -7.24126 -7.23737 -7.23696 -1.06137 -0.95327 -0.92819 -0.89072 -0.85262 -0.82308 -0.78023 -0.75782 -0.74931 -0.71419 -0.67879 -0.63833 -0.62405 -0.60359 -0.56417 -0.54565 -0.52295 -0.51803 -0.50447 -0.47814 -0.46823 -0.45898 -0.44881 -0.44216 -0.42930 -0.42305 -0.41625 -0.40515 -0.39768 -0.39539 -0.39163 -0.37981 -0.37350 -0.33931 -0.33733 -0.32941 -0.30201 -0.28756 -0.28435 -0.28043 -0.27241 -0.26742 -0.06948 -0.04788 -0.01666 -0.01130 0.00512 0.00788 0.01391 0.01583 0.01835 0.02072 0.02507 0.02933 0.03390 0.03857 0.04511 0.04973 0.05148 0.05292 0.05913 0.06662 0.07313 0.07659 0.07770 0.08558 0.09235 0.09588 0.09808 0.09977 0.10321 0.10740 0.10889 0.11365 0.11943 0.12329 0.12401 0.12582 0.13207 0.13564 0.13929 0.14652 0.15392 0.15739 0.16068 0.16629 0.16885 0.17234 0.17511 0.17819 0.18259 0.18658 0.18801 0.19058 0.19632 0.19886 0.20608 0.20758 0.20892 0.21758 0.22081 0.22570 0.22833 0.23124 0.23870 0.24313 0.24523 0.24973 0.25227 0.25641 0.25991 0.26806 0.26997 0.27792 0.27936 0.28479 0.28668 0.29506 0.29961 0.30750 0.30907 0.31745 0.32031 0.32514 0.33027 0.33376 0.34461 0.34969 0.36744 0.37368 0.37977 0.40026 0.40422 0.42736 0.43487 0.44292 0.44407 0.45064 0.45473 0.46026 0.46177 0.46646 0.47488 0.48364 0.49564 0.50122 0.50989 0.52487 0.53443 0.53598 0.54236 0.56283 0.56579 0.57723 0.58015 0.58805 0.59597 0.60332 0.61210 0.61548 0.62210 0.62805 0.63458 0.64239 0.64673 0.65628 0.66268 0.66767 0.67487 0.68302 0.68980 0.69716 0.70908 0.71034 0.71925 0.72297 0.72725 0.73022 0.74293 0.75428 0.76406 0.77484 0.80822 0.81618 0.83066 0.83298 0.83825 0.84412 0.84529 0.85273 0.85374 0.85690 0.86147 0.86851 0.87513 0.87840 0.89061 0.90348 0.91483 0.92817 0.93170 0.94457 0.95124 0.95562 0.95883 0.96552 0.97990 0.99945 1.01138 1.04092 1.04682 1.07173 1.08706 1.09293 1.10860 1.12891 1.14697 1.16403 1.17928 1.18620 1.19195 1.20769 1.22112 1.23178 1.23607 1.24227 1.25426 1.26412 1.27835 1.29144 1.30534 1.31245 1.33643 1.35258 1.37728 1.41027 1.44438 1.44728 1.45107 1.46803 1.47391 1.49719 1.49792 1.50972 1.52347 1.53404 1.54683 1.55260 1.56197 1.58544 1.59267 1.59624 1.60102 1.62080 1.65051 1.65463 1.66819 1.68245 1.68633 1.69091 1.69952 1.71230 1.73169 1.74564 1.76791 1.77251 1.79747 1.80626 1.81476 1.83696 1.87615 1.89088 1.89962 1.90326 1.91452 1.92429 1.93405 1.95351 1.96460 1.96643 1.98083 1.99587 2.01163 2.01561 2.04255 2.07032 2.07986 2.11678 2.13314 2.16283 2.17663 2.18723 2.24387 2.24815 2.25377 2.25880 2.26663 2.28855 2.29832 2.31689 2.38844 2.39610 2.40085 2.44559 2.46103 2.47861 2.49074 2.49134 2.51053 2.51657 2.52706 2.54035 2.54520 2.54836 2.56215 2.58520 2.61142 2.62840 2.63644 2.64004 2.65712 2.67469 2.69706 2.71240 2.71858 2.72478 2.73141 2.74025 2.74761 2.75444 2.77038 2.78555 2.80742 2.81302 2.83091 2.85550 2.87265 2.88128 2.90897 2.93920 2.94375 2.96287 2.96529 2.99939 3.01566 3.05013 3.05729 3.06749 3.12531 3.15404 3.16620 3.20073 3.20507 3.23330 3.24028 3.32460 3.33830 3.35000 3.37780 3.39350 3.48393 3.55196 3.59121 3.60577 3.65086 3.71251 3.77617 3.78298 3.80168 3.81633 3.83275 3.86861 3.91390 3.99482 4.09397 4.10570 4.21697 4.26282 4.30057 4.81378 4.81776 4.98573 5.10538 5.28216 5.79211 9.75723 9.78380 23.48718 23.55646 23.79316 23.85119 23.85801 23.92082 23.95277 23.98463 24.03688 24.04134 24.12862 25.14158 25.81498 25.82430 26.08278 26.16724 26.59480 26.59885 35.59678 50.03370 215.74601 215.77750 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 Cl Cl O N C C C C C C C C C C C C H H H H H H H H H H H 0.417087 0.415745 -0.252976 0.163979 0.092064 -0.532790 -0.430975 -0.865689 0.307534 1.323833 -1.287047 -0.373297 0.772589 1.140095 -1.070603 -1.701796 0.251509 0.157777 0.161290 0.168076 0.145926 0.196459 0.141795 0.154771 0.171628 0.173950 0.159064 -0.00000 -5.86985894e-01 1.04898692e+00 -5.75663180e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.4920 2.6663 -1.4632 3.3876 -103.3209 -109.9831 -110.2057 -5.0717 2.4726 3.7447 4.5157 -2.1466 -2.3692 -5.0717 2.4726 3.7447 -5.3007 -4.8437 0.6839 -14.8804 9.5903 -5.9219 -2.2937 -1.6435 -12.6559 -13.4995 -5651.6336 -1799.2099 -425.2075 7.3066 -12.6362 13.4652 29.0277 -4.7397 8.3180 -1236.8215 -1030.4708 -366.5103 52.1317 48.2754 21.9302 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1514.4636857 4.286E-9 1.277E-5 3.632093,-2.2482631,-1.3838299,3.6775786,1.2098368,-2.9563712 C01 [X(C12H11Cl2N1O1)] 0.6299656 1.0848083 0.4501649 -0.000004743 -0.000001860 0.000001031 -0.000001830 0.000005287 -0.000000893 0.000008739 0.000003514 0.000001367 -0.000004087 0.000041591 -0.000058938 0.000039352 -0.000003350 0.000001792 0.000000526 -0.000005647 -0.000012437 -0.000008962 -0.000003033 0.000014756 -0.000015680 -0.000026035 0.000031738 -0.000007285 0.000003817 -0.000006936 -0.000004942 0.000014516 -0.000006752 -0.000015154 -0.000005213 0.000002791 -0.000014838 0.000007992 -0.000008798 0.000016052 0.000002070 -0.000003944 -0.000000170 -0.000011270 0.000004745 0.000006193 0.000010462 -0.000000414 -0.000007275 -0.000009901 0.000000809 0.000013030 -0.000027665 0.000028816 -0.000001749 -0.000000976 0.000000905 -0.000000113 0.000002202 0.000004728 0.000004685 0.000000700 0.000002871 0.000004280 0.000000448 0.000001368 -0.000000253 -0.000001128 -0.000000299 -0.000001296 0.000000508 0.000001953 -0.000011772 0.000002141 -0.000005428 0.000004414 0.000000476 0.000001329 -0.000002151 -0.000000591 -0.000000938 0.000005026 0.000000947 0.000004778 245.0404999999999 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;1;2;4;3;17;18;19;20;21;22;23;24;25;26;27/rA:27nCl0Cl0O0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.5727,-2.34,.5325;-2.7295,2.9924,.0203;1.4989,-1.5796,-.972;2.0781,.4646,-.1337;3.5487,.3001,-.2066;4.1627,1.6274,.2829;3.987,.0271,-1.6598;1.1807,-.5119,-.4776;-.2683,-.1786,-.2107;3.9884,-.7921,.6798;-.755,1.1315,-.2057;-1.1357,-1.2523,.0014;-2.4787,-.9986,.2443;-2.1086,1.3492,.0296;-2.9881,.298,.2634;4.3742,-1.6576,1.4182;1.7561,1.1728,.5089;3.839,2.4472,-.3639;3.8662,1.8413,1.3134;5.2508,1.5647,.2524;5.0764,-.0312,-1.7054;3.5646,-.9085,-2.0189;3.6473,.8457,-2.2992;-.1096,1.9737,-.4175;-.7503,-2.2622,-.0322;-4.0375,.481,.4471;4.7026,-2.4393,2.0589; Gaussian 16 GINC-GARGANTA APULGAR Optimization propyzamide CONF2 gas EM64L-G16RevC.01 75 C1[X(C12H11Cl2NO)] 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 0 245.0404999999999 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;1;2;4;3;17;18;19;20;21;22;23;24;25;26;27/rA:27nCl0Cl0O0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.5727,-2.34,.5325;-2.7295,2.9924,.0203;1.4989,-1.5796,-.972;2.0781,.4646,-.1337;3.5487,.3001,-.2066;4.1627,1.6274,.2829;3.987,.0271,-1.6598;1.1807,-.5119,-.4776;-.2683,-.1786,-.2107;3.9884,-.7921,.6798;-.755,1.1315,-.2057;-1.1357,-1.2523,.0014;-2.4787,-.9986,.2443;-2.1086,1.3492,.0296;-2.9881,.298,.2634;4.3742,-1.6576,1.4182;1.7561,1.1728,.5089;3.839,2.4472,-.3639;3.8662,1.8413,1.3134;5.2508,1.5647,.2524;5.0764,-.0312,-1.7054;3.5646,-.9085,-2.0189;3.6473,.8457,-2.2992;-.1096,1.9737,-.4175;-.7503,-2.2622,-.0322;-4.0375,.481,.4471;4.7026,-2.4393,2.0589; Optimization propyzamide CONF2 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 35 35 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 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 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/3_herbicides/propyzamide/gaussian/gas/CONF2/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 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 9 9 10 11 11 12 12 13 14 15 16 13 14 8 5 8 17 6 7 10 18 19 20 21 22 23 9 11 12 16 14 24 13 25 15 15 26 27 1.7548 1.7567 1.2189 1.4816 1.37 1.009 1.5422 1.5422 1.4738 1.0932 1.0934 1.0903 1.0918 1.0875 1.0929 1.5105 1.3975 1.3965 1.2013 1.3911 1.082 1.3881 1.0815 1.3932 1.3904 1.081 1.0627 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 5 5 8 4 4 4 6 6 7 5 5 5 18 18 19 5 5 5 21 21 22 3 3 4 8 8 11 9 9 14 9 9 13 1 1 12 2 2 11 13 13 14 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 8 17 17 6 7 10 7 10 10 18 19 20 19 20 20 21 22 23 22 23 23 4 9 9 11 12 12 14 24 24 13 25 25 12 15 15 11 15 15 14 26 26 123.9676 115.2166 116.808 106.503 110.375 110.4132 109.7745 109.1542 110.5312 109.8572 111.0748 109.816 109.3006 108.7892 107.9511 109.4116 110.6762 109.2876 109.1359 109.0083 109.296 123.7157 121.0218 115.2613 122.7861 116.9365 120.2558 119.0894 121.4175 119.452 119.1439 119.4673 121.3878 119.487 118.7621 121.7507 119.3015 118.9846 121.7124 118.035 120.9895 120.974 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A43 A44 A45 A46 5 10 5 10 10 16 10 16 16 27 16 27 1 1 1 1 -1 -1 -2 -2 181.5534 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 179.1177 181.1406 178.9932 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 8 8 8 17 17 17 5 5 17 17 4 4 4 7 7 7 10 10 10 4 4 4 6 6 6 10 10 10 3 3 4 4 8 8 12 12 8 8 11 11 9 9 24 24 9 9 25 25 1 1 12 12 2 2 11 11 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 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 5 5 5 5 5 5 8 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 15 15 15 15 6 7 10 6 7 10 3 9 3 9 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 11 12 11 12 14 24 14 24 13 25 13 25 2 15 2 15 1 15 1 15 14 26 14 26 13 26 13 26 -179.3985 61.4947 -61.0131 -22.7151 -141.8219 95.6703 -5.6633 174.7381 -162.0093 18.3922 -60.4672 60.5827 179.9198 59.0307 -179.9194 -60.5823 -179.6764 -58.6265 60.7106 176.5955 -63.1074 57.3083 59.4959 179.793 -59.7913 -60.9659 59.3311 179.7468 -151.7147 26.5984 27.8956 -153.7913 179.0503 1.3962 0.7914 -176.8627 -179.6887 -0.0339 -1.3305 178.3242 -179.3587 0.1858 -1.6578 177.8868 -179.2185 0.9203 1.1337 -178.7276 -179.8294 -0.2827 0.0328 179.5796 178.9517 -0.5951 -0.5943 179.8589 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00252 0.00336 0.00418 0.00447 0.00795 0.01555 0.01708 0.01730 0.01807 0.02061 0.02327 0.02453 0.02472 0.02988 0.03081 0.03843 0.04369 0.04559 0.04580 0.04656 0.04713 0.05221 0.05273 0.06113 0.06703 0.08963 0.09131 0.11178 0.11779 0.11871 0.12155 0.12291 0.12713 0.13618 0.14671 0.15015 0.15529 0.15841 0.15978 0.18232 0.18669 0.19006 0.19961 0.20417 0.20709 0.21571 0.24445 0.24935 0.25807 0.26492 0.27840 0.28266 0.29993 0.30616 0.33330 0.33516 0.33644 0.33931 0.34443 0.34620 0.35387 0.36290 0.36512 0.36621 0.37644 0.41179 0.42151 0.42666 0.45035 0.46114 0.46507 0.46733 0.50508 0.80935 1.09158 Angle between quadratic step and forces= 70.81 degrees. 1 2 3 0.00146820 0.00000241 0.00000000 0.00000117 0.00000052 0.00000052 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 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 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 3.31609 3.31965 2.30339 2.79974 2.58902 1.90680 2.91426 2.91436 2.78510 2.06590 2.06623 2.06035 2.06326 2.05512 2.06520 2.85451 2.64095 2.63910 2.27019 2.62880 2.04463 2.62315 2.04369 2.63282 2.62746 2.04280 2.00823 2.16364 2.01091 2.03868 1.85883 1.92641 1.92707 1.91593 1.90510 1.92913 1.91737 1.93862 1.91665 1.90766 1.89873 1.88410 1.90959 1.93166 1.90743 1.90478 1.90255 1.90758 2.15925 2.11223 2.01169 2.14302 2.04093 2.09886 2.07850 2.11914 2.08483 2.07945 2.08510 2.11862 2.08544 2.07279 2.12495 2.08220 2.07667 2.12428 2.06010 2.11166 2.11139 3.16870 3.12619 3.16150 3.12402 -3.13109 1.07329 -1.06488 -0.39645 -2.47526 1.66976 -0.09884 3.04976 -2.82759 0.32101 -1.05535 1.05737 3.14019 1.03028 -3.14019 -1.05736 -3.13595 -1.02323 1.05960 3.08217 -1.10143 1.00022 1.03840 3.13798 -1.04355 -1.06406 1.03552 3.13717 -2.64792 0.46423 0.48687 -2.68416 3.12502 0.02437 0.01381 -3.08684 -3.13616 -0.00059 -0.02322 3.11234 -3.13040 0.00324 -0.02893 3.10471 -3.12795 0.01606 0.01979 -3.11938 -3.13862 -0.00493 0.00057 3.13426 3.12330 -0.01039 -0.01037 3.13913 0.00000 0.00001 -0.00000 0.00003 0.00003 -0.00001 -0.00000 -0.00002 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00001 0.00005 0.00004 -0.00002 -0.00002 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 0.00001 0.00002 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00003 -0.00004 0.00023 0.00028 0.00007 -0.00002 -0.00010 -0.00002 -0.00002 0.00003 0.00002 0.00001 -0.00002 -0.00000 0.00005 0.00001 0.00002 0.00002 -0.00000 -0.00001 -0.00004 0.00000 0.00000 -0.00003 0.00000 0.00001 -0.00034 -0.00065 -0.00068 -0.00005 -0.00004 -0.00001 -0.00005 0.00005 0.00009 -0.00004 0.00004 0.00003 -0.00005 0.00009 -0.00006 -0.00006 0.00009 -0.00004 0.00003 -0.00001 -0.00001 -0.00003 -0.00004 0.00007 0.00012 -0.00008 -0.00004 0.00001 0.00002 -0.00003 0.00003 -0.00005 0.00002 0.00002 -0.00002 0.00001 -0.00001 -0.00001 0.00002 -0.00002 -0.00001 0.00003 -0.00022 0.00025 0.00005 0.00011 0.00027 0.00039 0.00030 -0.00451 -0.00440 -0.00449 -0.00173 -0.00128 0.00312 0.00357 0.00013 0.00006 0.00003 0.00003 -0.00004 -0.00007 0.00014 0.00007 0.00004 -0.00057 -0.00051 -0.00049 -0.00045 -0.00039 -0.00038 -0.00054 -0.00048 -0.00046 -0.00071 -0.00068 -0.00115 -0.00111 0.00014 0.00017 0.00010 0.00014 -0.00008 0.00002 -0.00004 0.00005 -0.00004 -0.00009 -0.00008 -0.00012 -0.00001 -0.00003 -0.00010 -0.00013 0.00002 -0.00001 0.00005 0.00002 -0.00003 -0.00000 0.00001 0.00004 0.00003 0.00003 -0.00004 0.00023 0.00028 0.00007 -0.00002 -0.00010 -0.00002 -0.00002 0.00003 0.00002 0.00001 -0.00002 -0.00000 0.00005 0.00001 0.00002 0.00002 -0.00000 -0.00001 -0.00004 0.00000 0.00000 -0.00003 0.00000 0.00001 -0.00034 -0.00065 -0.00068 -0.00005 -0.00004 -0.00001 -0.00005 0.00005 0.00009 -0.00004 0.00004 0.00003 -0.00005 0.00009 -0.00006 -0.00006 0.00009 -0.00004 0.00003 -0.00001 -0.00001 -0.00003 -0.00004 0.00007 0.00012 -0.00008 -0.00004 0.00001 0.00002 -0.00003 0.00003 -0.00005 0.00002 0.00002 -0.00002 0.00001 -0.00001 -0.00001 0.00002 -0.00002 -0.00001 0.00003 -0.00022 0.00025 0.00005 0.00011 0.00027 0.00039 0.00030 -0.00451 -0.00440 -0.00449 -0.00173 -0.00128 0.00312 0.00357 0.00013 0.00006 0.00003 0.00003 -0.00004 -0.00007 0.00014 0.00007 0.00004 -0.00057 -0.00051 -0.00049 -0.00045 -0.00039 -0.00038 -0.00054 -0.00048 -0.00046 -0.00071 -0.00068 -0.00115 -0.00111 0.00014 0.00017 0.00010 0.00014 -0.00008 0.00002 -0.00004 0.00005 -0.00004 -0.00009 -0.00008 -0.00012 -0.00001 -0.00003 -0.00010 -0.00013 0.00002 -0.00001 0.00005 0.00002 -0.00003 -0.00000 0.00001 0.00004 3.31612 3.31968 2.30335 2.79997 2.58930 1.90686 2.91424 2.91426 2.78507 2.06588 2.06626 2.06037 2.06327 2.05510 2.06520 2.85456 2.64096 2.63911 2.27021 2.62880 2.04462 2.62312 2.04370 2.63283 2.62743 2.04280 2.00824 2.16330 2.01025 2.03801 1.85878 1.92637 1.92707 1.91588 1.90515 1.92923 1.91733 1.93866 1.91668 1.90760 1.89882 1.88404 1.90954 1.93176 1.90739 1.90481 1.90254 1.90756 2.15922 2.11219 2.01175 2.14314 2.04085 2.09882 2.07851 2.11916 2.08480 2.07948 2.08505 2.11864 2.08546 2.07277 2.12496 2.08219 2.07667 2.12430 2.06008 2.11166 2.11142 3.16848 3.12644 3.16155 3.12413 -3.13082 1.07367 -1.06458 -0.40096 -2.47966 1.66527 -0.10057 3.04847 -2.82447 0.32457 -1.05522 1.05743 3.14023 1.03031 -3.14022 -1.05743 -3.13580 -1.02315 1.05964 3.08160 -1.10194 0.99972 1.03795 3.13758 -1.04393 -1.06459 1.03504 3.13671 -2.64863 0.46355 0.48573 -2.68527 3.12516 0.02454 0.01391 -3.08670 -3.13624 -0.00058 -0.02327 3.11240 -3.13044 0.00316 -0.02901 3.10459 -3.12796 0.01603 0.01968 -3.11951 -3.13859 -0.00494 0.00062 3.13427 3.12327 -0.01039 -0.01036 3.13917 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000049 0.000010 0.006085 0.001469 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.732653e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 450 A 434 A 434 698 450 66 66 1213.7160216512 27 27 27 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 -0.0279609228 0.000000 5.422980 0.000000 5.344460 6.306127 0.000000 6.343605 5.433842 2.284000 0.000000 7.630937 6.834874 2.884537 1.481557 0.000000 8.697109 7.030994 4.353737 2.423085 1.542162 0.000000 8.219435 7.531784 3.040567 2.482831 1.542213 2.523085 0.000000 5.192026 5.274208 1.218904 1.370049 2.517985 3.747969 3.092538 0.000000 4.017907 4.020727 2.380177 2.434149 3.846879 4.810302 4.499973 1.510540 0.000000 7.719336 7.738715 3.089653 2.426996 1.473810 2.458024 2.478881 3.049816 4.391907 0.000000 4.531664 2.722689 3.607883 2.911388 4.383217 4.966728 5.081397 2.553642 1.397532 5.194595 0.000000 2.721057 4.534131 2.827704 3.646169 4.939336 6.036998 5.535250 2.478577 1.396550 5.189273 2.422858 0.000000 1.754797 4.005232 4.199761 4.800841 6.182177 7.141831 6.817841 3.761493 2.401124 6.485013 2.776878 1.388113 0.000000 4.000826 1.756682 4.753411 4.282272 5.758609 6.282639 6.462122 3.813143 2.403873 6.494740 1.391101 2.777582 2.386466 0.000000 2.715360 2.717763 5.018438 5.084486 6.553689 7.273402 7.240494 4.310871 2.801677 7.073435 2.429355 2.429679 1.393229 1.390390 0.000000 8.025186 8.604629 3.739832 3.490599 2.674774 3.482092 3.530199 3.886568 5.137488 1.201335 6.060081 5.703580 6.983863 7.279854 7.704660 0.000000 6.382508 4.865174 3.135991 1.009033 2.118247 2.459618 3.315566 2.035224 2.538113 2.978825 2.611054 3.808021 4.766363 3.898297 4.830415 3.961425 0.000000 8.868734 6.602277 4.696842 2.661665 2.172269 1.093226 2.749220 3.979384 4.877278 3.406538 4.781290 6.210271 7.221957 6.060935 7.184867 4.506838 2.593133 0.000000 8.569202 6.819109 4.746506 2.680816 2.187799 1.093403 3.485084 3.994623 4.847370 2.711336 4.915976 6.025872 7.033214 6.131002 7.103972 3.537200 2.355185 1.783494 0.000000 9.652954 8.110306 5.045992 3.380137 2.169561 1.090292 2.760082 4.627182 5.806349 2.707549 6.038766 6.984695 8.143428 7.365951 8.335729 3.537063 3.525964 1.775302 1.766099 0.000000 9.227413 8.547012 3.966523 3.421331 2.165586 2.745692 1.091829 4.112771 5.551645 2.729789 6.132294 6.556984 7.862285 7.519269 8.307830 3.590978 4.168539 3.077808 3.752801 2.531864 0.000000 7.713681 7.680625 2.411142 2.765737 2.178418 3.476618 1.087520 2.866439 4.300425 2.734279 5.109626 5.127704 6.453827 6.440457 7.042954 3.609775 3.740654 3.751677 4.330900 3.757520 1.775744 0.000000 8.384254 7.117030 3.501245 2.701301 2.164759 2.746634 1.092858 3.353424 4.554389 3.416600 4.883060 5.707145 6.884638 6.229558 7.134111 4.540267 3.401316 2.519341 3.753644 3.098237 1.778679 1.778348 0.000000 5.612819 2.844853 3.939601 2.672843 4.028466 4.343208 4.702684 2.801143 2.167989 5.064340 1.081972 3.411073 3.858129 2.141485 3.399622 6.054836 2.231672 3.977284 4.338280 5.417574 5.707235 4.936794 4.350598 0.000000 2.879354 5.615278 2.531493 3.930124 5.007781 6.274284 5.507520 2.644052 2.146134 5.012371 3.398134 1.081476 2.158748 3.858870 3.413145 5.360054 4.286517 6.584120 6.321578 7.123200 6.459682 4.939515 5.842739 4.301400 0.000000 2.860336 2.863677 6.075544 6.143188 7.616507 8.281649 8.308978 5.391717 3.882679 8.129621 3.409500 3.409339 2.158833 2.156107 1.081002 8.733512 5.835099 8.158667 8.066622 9.353371 9.378636 8.112060 8.168978 4.290031 4.308212 0.000000 8.415481 9.428449 4.493193 4.486429 3.737470 4.470316 4.519266 4.748960 5.913697 2.263899 6.903908 6.303019 7.545792 8.053791 8.358448 1.062709 4.912440 5.522077 4.424865 4.426735 4.484243 4.501866 5.558568 6.983169 5.842809 9.355000 0.000000 C12H11Cl2NO 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 0 245.0404999999999 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;1;2;4;3;17;18;19;20;21;22;23;24;25;26;27/rA:27nCl0Cl0O0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.6622,-2.4539,-.1452;2.9009,2.9153,-.156;-1.4579,-1.4822,1.0397;-1.9573,.486,-.0059;-3.4326,.3515,.0109;-3.9971,1.6381,-.625;-3.9432,.2183,1.46;-1.0961,-.4688,.4671;.3699,-.1834,.2412;-3.8521,-.8099,-.7937;.8819,1.1131,.1416;1.225,-1.2852,.1683;2.5825,-1.0753,-.0317;2.2491,1.2877,-.0471;3.1176,.2062,-.1429;-4.2202,-1.7328,-1.4689;-1.592,1.1279,-.6934;-3.6877,2.5081,-.0398;-3.649,1.753,-1.6551;-5.0865,1.5951,-.6412;-5.0344,.1811,1.4584;-3.5564,-.6872,1.9217;-3.6175,1.0863,2.0387;.2441,1.9809,.2455;.8187,-2.2818,.2742;4.1778,.3557,-.2919;-4.5338,-2.5644,-2.0516; 0.6073989 0.2187187 0.1723216 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= 434 RedAO= T EigKep= 1.08D-06 NBF= 434 NBsUse= 433 1.00D-06 EigRej= 5.18D-07 NBFU= 433 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= 445 445 445 445 445 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -1514.46368572827 -1514.46368572810 0.000000000170 -1514.46368573 2 1.509739946351e+03 -5.996366701979e+03 1.758475009172e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324207288 LenY= 11324004338 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= 27. Will process 28 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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. 8327 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=4501137010. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 94395 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 2.88D-14 1.19D-09 XBig12= 2.28D+02 5.39D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 2.88D-14 1.19D-09 XBig12= 7.10D+01 1.51D+00. 81 vectors produced by pass 2 Test12= 2.88D-14 1.19D-09 XBig12= 7.92D-01 8.54D-02. 81 vectors produced by pass 3 Test12= 2.88D-14 1.19D-09 XBig12= 4.01D-03 7.02D-03. 81 vectors produced by pass 4 Test12= 2.88D-14 1.19D-09 XBig12= 1.99D-05 5.05D-04. 77 vectors produced by pass 5 Test12= 2.88D-14 1.19D-09 XBig12= 3.43D-08 1.75D-05. 39 vectors produced by pass 6 Test12= 2.88D-14 1.19D-09 XBig12= 4.77D-11 7.24D-07. 5 vectors produced by pass 7 Test12= 2.88D-14 1.19D-09 XBig12= 6.15D-14 1.97D-08. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 526 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 177.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 215.183 1.207 197.837 -1.373 3.606 119.004 280.775 6.733 321.526 -5.766 3.868 183.058 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT9811.500S 2023-02-26T12:41:57.000 -101.57227 -101.56800 -19.10687 -14.35878 -10.29523 -10.26572 -10.26448 -10.26336 -10.22062 -10.21597 -10.21448 -10.20716 -10.18989 -10.18009 -10.17247 -10.17206 -9.48681 -9.48256 -7.25149 -7.24726 -7.24160 -7.24126 -7.23737 -7.23696 -1.06137 -0.95327 -0.92819 -0.89072 -0.85262 -0.82308 -0.78023 -0.75782 -0.74931 -0.71419 -0.67879 -0.63833 -0.62405 -0.60359 -0.56417 -0.54565 -0.52295 -0.51803 -0.50447 -0.47814 -0.46823 -0.45898 -0.44881 -0.44216 -0.42930 -0.42305 -0.41625 -0.40515 -0.39768 -0.39539 -0.39163 -0.37981 -0.37350 -0.33931 -0.33733 -0.32941 -0.30201 -0.28756 -0.28435 -0.28043 -0.27241 -0.26742 -0.06948 -0.04788 -0.01666 -0.01130 0.00512 0.00788 0.01391 0.01583 0.01835 0.02072 0.02507 0.02933 0.03390 0.03857 0.04511 0.04973 0.05148 0.05292 0.05913 0.06662 0.07313 0.07659 0.07770 0.08558 0.09235 0.09588 0.09808 0.09977 0.10321 0.10740 0.10889 0.11365 0.11943 0.12329 0.12401 0.12582 0.13207 0.13564 0.13929 0.14652 0.15392 0.15739 0.16068 0.16629 0.16885 0.17234 0.17511 0.17819 0.18259 0.18658 0.18801 0.19058 0.19632 0.19886 0.20608 0.20758 0.20892 0.21758 0.22081 0.22570 0.22833 0.23124 0.23870 0.24313 0.24523 0.24973 0.25227 0.25641 0.25991 0.26806 0.26997 0.27792 0.27936 0.28479 0.28668 0.29506 0.29961 0.30750 0.30907 0.31745 0.32031 0.32514 0.33027 0.33376 0.34461 0.34969 0.36744 0.37368 0.37977 0.40026 0.40422 0.42736 0.43487 0.44292 0.44407 0.45064 0.45473 0.46026 0.46177 0.46646 0.47488 0.48364 0.49564 0.50122 0.50989 0.52487 0.53443 0.53598 0.54236 0.56283 0.56579 0.57723 0.58015 0.58805 0.59597 0.60332 0.61210 0.61548 0.62210 0.62805 0.63458 0.64239 0.64673 0.65628 0.66268 0.66767 0.67487 0.68302 0.68980 0.69716 0.70908 0.71034 0.71925 0.72297 0.72725 0.73022 0.74293 0.75428 0.76406 0.77484 0.80822 0.81618 0.83066 0.83298 0.83825 0.84412 0.84529 0.85273 0.85374 0.85690 0.86147 0.86851 0.87513 0.87840 0.89061 0.90348 0.91483 0.92817 0.93170 0.94457 0.95124 0.95562 0.95883 0.96552 0.97990 0.99945 1.01138 1.04092 1.04682 1.07173 1.08706 1.09293 1.10860 1.12891 1.14697 1.16403 1.17928 1.18620 1.19195 1.20769 1.22112 1.23178 1.23607 1.24227 1.25426 1.26412 1.27835 1.29144 1.30534 1.31245 1.33643 1.35258 1.37728 1.41027 1.44438 1.44728 1.45107 1.46803 1.47391 1.49719 1.49792 1.50972 1.52347 1.53404 1.54683 1.55260 1.56197 1.58544 1.59267 1.59624 1.60102 1.62080 1.65051 1.65463 1.66819 1.68245 1.68633 1.69091 1.69952 1.71230 1.73169 1.74564 1.76791 1.77251 1.79747 1.80626 1.81476 1.83696 1.87615 1.89088 1.89962 1.90326 1.91452 1.92429 1.93405 1.95351 1.96460 1.96643 1.98083 1.99587 2.01163 2.01561 2.04255 2.07032 2.07986 2.11678 2.13314 2.16283 2.17663 2.18723 2.24387 2.24815 2.25377 2.25880 2.26663 2.28855 2.29832 2.31689 2.38844 2.39610 2.40085 2.44559 2.46103 2.47861 2.49074 2.49134 2.51053 2.51657 2.52706 2.54035 2.54520 2.54836 2.56215 2.58520 2.61142 2.62840 2.63644 2.64004 2.65712 2.67469 2.69706 2.71240 2.71858 2.72478 2.73141 2.74025 2.74761 2.75444 2.77038 2.78555 2.80742 2.81302 2.83091 2.85550 2.87265 2.88128 2.90897 2.93920 2.94375 2.96287 2.96529 2.99939 3.01566 3.05013 3.05729 3.06749 3.12531 3.15404 3.16620 3.20073 3.20507 3.23330 3.24028 3.32460 3.33830 3.35000 3.37780 3.39350 3.48393 3.55196 3.59121 3.60577 3.65086 3.71251 3.77617 3.78298 3.80168 3.81633 3.83275 3.86861 3.91390 3.99482 4.09397 4.10570 4.21697 4.26282 4.30057 4.81378 4.81776 4.98573 5.10538 5.28216 5.79211 9.75723 9.78380 23.48718 23.55646 23.79316 23.85119 23.85801 23.92082 23.95277 23.98463 24.03688 24.04134 24.12862 25.14158 25.81498 25.82430 26.08278 26.16724 26.59480 26.59885 35.59678 50.03370 215.74601 215.77750 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 Cl Cl O N C C C C C C C C C C C C H H H H H H H H H H H 0.417087 0.415745 -0.252976 0.163979 0.092064 -0.532790 -0.430975 -0.865689 0.307534 1.323833 -1.287047 -0.373297 0.772589 1.140095 -1.070603 -1.701796 0.251509 0.157777 0.161290 0.168076 0.145926 0.196459 0.141795 0.154771 0.171628 0.173950 0.159064 -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 Cl Cl O N C C C C C C C C C C C C 0.417087 0.415745 -0.252976 0.415489 0.092064 -0.045647 0.053205 -0.865689 0.307534 1.323833 -1.132275 -0.201669 0.772589 1.140095 -0.896653 -1.542732 0.00000 -5.86985938e-01 1.04898687e+00 -5.75663213e-01 2.15182507e+02 1.20686967e+00 1.97836638e+02 -1.37259597e+00 3.60573170e+00 1.19003802e+02 -0.0023 -0.0009 0.0022 0.6547 2.2558 3.6966 24.1941 37.6115 67.2211 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.1797 37.6103 67.2208 94.3221 123.9382 157.5021 174.5121 178.0398 198.6171 209.5168 216.6729 252.4678 269.2987 299.6170 353.9133 369.2874 391.1095 407.8690 417.0818 437.8083 472.0539 495.7750 537.4617 544.4970 561.3189 602.6578 675.5675 680.3222 703.1916 713.7411 771.4738 779.2131 803.9412 883.1248 899.6217 918.7002 921.9198 929.9218 957.3480 979.4859 1012.4913 1047.4966 1131.3431 1138.7575 1165.7586 1180.8749 1213.6632 1246.0182 1277.6391 1280.9979 1333.0275 1401.5529 1423.2493 1442.3092 1455.3240 1480.2820 1492.1381 1500.7000 1520.4319 1529.1534 1598.4355 1622.0979 1739.4628 2214.6957 3029.2952 3040.6699 3098.0454 3108.1642 3124.2471 3155.0933 3199.8605 3215.3754 3216.4136 3474.7033 3612.5520 5.2231 6.0357 6.1770 6.4357 7.7124 4.7532 5.5889 3.5132 4.7818 4.6675 5.0479 1.1405 4.3046 1.1334 5.3277 4.7554 3.0791 4.6306 3.8246 7.6538 2.9863 1.6546 5.4009 5.7014 4.3993 4.6725 1.2731 2.8689 1.2812 5.1016 4.6447 4.9865 9.7970 1.5588 1.4788 3.8868 1.9268 1.7951 1.5153 2.4963 6.0363 1.3459 1.5486 1.7084 3.9995 2.8844 2.5946 2.6915 2.2430 2.0922 2.9766 1.2100 1.2174 2.8986 2.9081 1.0721 1.0578 1.0498 1.1386 1.5043 6.3463 6.2715 10.1021 5.8858 1.0357 1.0377 1.1035 1.1025 1.1008 1.1001 1.0915 1.0921 1.0931 1.1632 1.0772 0.0018 0.0050 0.0164 0.0337 0.0698 0.0695 0.1003 0.0656 0.1111 0.1207 0.1396 0.0428 0.1839 0.0599 0.3932 0.3821 0.2775 0.4539 0.3920 0.8644 0.3921 0.2396 0.9192 0.9959 0.8167 0.9999 0.3423 0.7823 0.3733 1.5312 1.6287 1.7838 3.7307 0.7163 0.7051 1.9328 0.9649 0.9146 0.8183 1.4110 3.6459 0.8701 1.1679 1.3053 3.2024 2.3698 2.2517 2.4620 2.1572 2.0228 3.1164 1.4004 1.4529 3.5527 3.6289 1.3842 1.3876 1.3929 1.5508 2.0724 9.5535 9.7224 18.0091 17.0093 5.5998 5.6525 6.2401 6.2756 6.3306 6.4520 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0.000004415 0.000000474 0.000001329 -0.000002151 -0.000000591 -0.000000938 0.000005024 0.000000951 0.000004775 245.0404999999999 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;1;2;4;3;17;18;19;20;21;22;23;24;25;26;27/rA:27nCl0Cl0O0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.5727,-2.34,.5325;-2.7295,2.9924,.0203;1.4989,-1.5796,-.972;2.0781,.4646,-.1337;3.5487,.3001,-.2066;4.1627,1.6274,.2829;3.987,.0271,-1.6598;1.1807,-.5119,-.4776;-.2683,-.1786,-.2107;3.9884,-.7921,.6798;-.755,1.1315,-.2057;-1.1357,-1.2523,.0014;-2.4787,-.9986,.2443;-2.1086,1.3492,.0296;-2.9881,.298,.2634;4.3742,-1.6576,1.4182;1.7561,1.1728,.5089;3.839,2.4472,-.3639;3.8662,1.8413,1.3134;5.2508,1.5647,.2524;5.0764,-.0312,-1.7054;3.5646,-.9085,-2.0189;3.6473,.8457,-2.2992;-.1096,1.9737,-.4175;-.7503,-2.2622,-.0322;-4.0375,.481,.4471;4.7026,-2.4393,2.0589; Gaussian 16 26-Feb-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 75 C1[X(C12H11Cl2NO)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 245.0404999999999 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;1;2;4;3;17;18;19;20;21;22;23;24;25;26;27/rA:27nCl0Cl0O0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.5727,-2.34,.5325;-2.7295,2.9924,.0203;1.4989,-1.5796,-.972;2.0781,.4646,-.1337;3.5487,.3001,-.2066;4.1627,1.6274,.2829;3.987,.0271,-1.6598;1.1807,-.5119,-.4776;-.2683,-.1786,-.2107;3.9884,-.7921,.6798;-.755,1.1315,-.2057;-1.1357,-1.2523,.0014;-2.4787,-.9986,.2443;-2.1086,1.3492,.0296;-2.9881,.298,.2634;4.3742,-1.6576,1.4182;1.7561,1.1728,.5089;3.839,2.4472,-.3639;3.8662,1.8413,1.3134;5.2508,1.5647,.2524;5.0764,-.0312,-1.7054;3.5646,-.9085,-2.0189;3.6473,.8457,-2.2992;-.1096,1.9737,-.4175;-.7503,-2.2622,-.0322;-4.0375,.481,.4471;4.7026,-2.4393,2.0589; oldchk=/home/apulgar/almacen/pesticidas/3_herbicides/propyzamide/gaussian/gas/C #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read ou 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction propyzamide CONF2 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 35 35 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 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 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 450 A 434 A 434 698 450 66 66 1213.7160216512 27 27 27 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 -0.0279609228 0.000000 5.422980 0.000000 5.344460 6.306127 0.000000 6.343605 5.433842 2.284000 0.000000 7.630937 6.834874 2.884537 1.481557 0.000000 8.697109 7.030994 4.353737 2.423085 1.542162 0.000000 8.219435 7.531784 3.040567 2.482831 1.542213 2.523085 0.000000 5.192026 5.274208 1.218904 1.370049 2.517985 3.747969 3.092538 0.000000 4.017907 4.020727 2.380177 2.434149 3.846879 4.810302 4.499973 1.510540 0.000000 7.719336 7.738715 3.089653 2.426996 1.473810 2.458024 2.478881 3.049816 4.391907 0.000000 4.531664 2.722689 3.607883 2.911388 4.383217 4.966728 5.081397 2.553642 1.397532 5.194595 0.000000 2.721057 4.534131 2.827704 3.646169 4.939336 6.036998 5.535250 2.478577 1.396550 5.189273 2.422858 0.000000 1.754797 4.005232 4.199761 4.800841 6.182177 7.141831 6.817841 3.761493 2.401124 6.485013 2.776878 1.388113 0.000000 4.000826 1.756682 4.753411 4.282272 5.758609 6.282639 6.462122 3.813143 2.403873 6.494740 1.391101 2.777582 2.386466 0.000000 2.715360 2.717763 5.018438 5.084486 6.553689 7.273402 7.240494 4.310871 2.801677 7.073435 2.429355 2.429679 1.393229 1.390390 0.000000 8.025186 8.604629 3.739832 3.490599 2.674774 3.482092 3.530199 3.886568 5.137488 1.201335 6.060081 5.703580 6.983863 7.279854 7.704660 0.000000 6.382508 4.865174 3.135991 1.009033 2.118247 2.459618 3.315566 2.035224 2.538113 2.978825 2.611054 3.808021 4.766363 3.898297 4.830415 3.961425 0.000000 8.868734 6.602277 4.696842 2.661665 2.172269 1.093226 2.749220 3.979384 4.877278 3.406538 4.781290 6.210271 7.221957 6.060935 7.184867 4.506838 2.593133 0.000000 8.569202 6.819109 4.746506 2.680816 2.187799 1.093403 3.485084 3.994623 4.847370 2.711336 4.915976 6.025872 7.033214 6.131002 7.103972 3.537200 2.355185 1.783494 0.000000 9.652954 8.110306 5.045992 3.380137 2.169561 1.090292 2.760082 4.627182 5.806349 2.707549 6.038766 6.984695 8.143428 7.365951 8.335729 3.537063 3.525964 1.775302 1.766099 0.000000 9.227413 8.547012 3.966523 3.421331 2.165586 2.745692 1.091829 4.112771 5.551645 2.729789 6.132294 6.556984 7.862285 7.519269 8.307830 3.590978 4.168539 3.077808 3.752801 2.531864 0.000000 7.713681 7.680625 2.411142 2.765737 2.178418 3.476618 1.087520 2.866439 4.300425 2.734279 5.109626 5.127704 6.453827 6.440457 7.042954 3.609775 3.740654 3.751677 4.330900 3.757520 1.775744 0.000000 8.384254 7.117030 3.501245 2.701301 2.164759 2.746634 1.092858 3.353424 4.554389 3.416600 4.883060 5.707145 6.884638 6.229558 7.134111 4.540267 3.401316 2.519341 3.753644 3.098237 1.778679 1.778348 0.000000 5.612819 2.844853 3.939601 2.672843 4.028466 4.343208 4.702684 2.801143 2.167989 5.064340 1.081972 3.411073 3.858129 2.141485 3.399622 6.054836 2.231672 3.977284 4.338280 5.417574 5.707235 4.936794 4.350598 0.000000 2.879354 5.615278 2.531493 3.930124 5.007781 6.274284 5.507520 2.644052 2.146134 5.012371 3.398134 1.081476 2.158748 3.858870 3.413145 5.360054 4.286517 6.584120 6.321578 7.123200 6.459682 4.939515 5.842739 4.301400 0.000000 2.860336 2.863677 6.075544 6.143188 7.616507 8.281649 8.308978 5.391717 3.882679 8.129621 3.409500 3.409339 2.158833 2.156107 1.081002 8.733512 5.835099 8.158667 8.066622 9.353371 9.378636 8.112060 8.168978 4.290031 4.308212 0.000000 8.415481 9.428449 4.493193 4.486429 3.737470 4.470316 4.519266 4.748960 5.913697 2.263899 6.903908 6.303019 7.545792 8.053791 8.358448 1.062709 4.912440 5.522077 4.424865 4.426735 4.484243 4.501866 5.558568 6.983169 5.842809 9.355000 0.000000 C12H11Cl2NO 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 0 245.0404999999999 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;1;2;4;3;17;18;19;20;21;22;23;24;25;26;27/rA:27nCl0Cl0O0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.6622,-2.4539,-.1452;2.9009,2.9153,-.156;-1.4579,-1.4822,1.0397;-1.9573,.486,-.0059;-3.4326,.3515,.0109;-3.9971,1.6381,-.625;-3.9432,.2183,1.46;-1.0961,-.4688,.4671;.3699,-.1834,.2412;-3.8521,-.8099,-.7937;.8819,1.1131,.1416;1.225,-1.2852,.1683;2.5825,-1.0753,-.0317;2.2491,1.2877,-.0471;3.1176,.2062,-.1429;-4.2202,-1.7328,-1.4689;-1.592,1.1279,-.6934;-3.6877,2.5081,-.0398;-3.649,1.753,-1.6551;-5.0865,1.5951,-.6412;-5.0344,.1811,1.4584;-3.5564,-.6872,1.9217;-3.6175,1.0863,2.0387;.2441,1.9809,.2455;.8187,-2.2818,.2742;4.1778,.3557,-.2919;-4.5338,-2.5644,-2.0516; 0.6073989 0.2187187 0.1723216 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= 434 RedAO= T EigKep= 1.08D-06 NBF= 434 NBsUse= 433 1.00D-06 EigRej= 5.18D-07 NBFU= 433 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= 445 445 445 445 445 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -1514.46368572813 -1514.46368573 1 1.509739946488e+03 -5.996366701490e+03 1.758475008546e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324207288 LenY= 11324004338 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. PT95.500S 2023-02-26T12:42:09.000 -101.57227 -101.56800 -19.10687 -14.35878 -10.29523 -10.26572 -10.26448 -10.26336 -10.22062 -10.21597 -10.21448 -10.20716 -10.18989 -10.18009 -10.17247 -10.17206 -9.48681 -9.48256 -7.25149 -7.24726 -7.24160 -7.24126 -7.23737 -7.23696 -1.06137 -0.95327 -0.92819 -0.89072 -0.85262 -0.82308 -0.78023 -0.75782 -0.74931 -0.71419 -0.67879 -0.63833 -0.62405 -0.60359 -0.56417 -0.54565 -0.52295 -0.51803 -0.50447 -0.47814 -0.46823 -0.45898 -0.44881 -0.44216 -0.42930 -0.42305 -0.41625 -0.40515 -0.39768 -0.39539 -0.39163 -0.37981 -0.37350 -0.33931 -0.33733 -0.32941 -0.30201 -0.28756 -0.28435 -0.28043 -0.27241 -0.26742 -0.06948 -0.04788 -0.01666 -0.01130 0.00512 0.00788 0.01391 0.01583 0.01835 0.02072 0.02507 0.02933 0.03390 0.03857 0.04511 0.04973 0.05148 0.05292 0.05913 0.06662 0.07313 0.07659 0.07770 0.08558 0.09235 0.09588 0.09808 0.09977 0.10321 0.10740 0.10889 0.11365 0.11943 0.12329 0.12401 0.12582 0.13207 0.13564 0.13929 0.14652 0.15392 0.15739 0.16068 0.16629 0.16885 0.17234 0.17511 0.17819 0.18259 0.18658 0.18801 0.19058 0.19632 0.19886 0.20608 0.20758 0.20892 0.21758 0.22081 0.22570 0.22833 0.23124 0.23870 0.24313 0.24523 0.24973 0.25227 0.25641 0.25991 0.26806 0.26997 0.27792 0.27936 0.28479 0.28668 0.29506 0.29961 0.30750 0.30907 0.31745 0.32031 0.32514 0.33027 0.33376 0.34461 0.34969 0.36744 0.37368 0.37977 0.40026 0.40422 0.42736 0.43487 0.44292 0.44407 0.45064 0.45473 0.46026 0.46177 0.46646 0.47488 0.48364 0.49564 0.50122 0.50989 0.52487 0.53443 0.53598 0.54236 0.56283 0.56579 0.57723 0.58015 0.58805 0.59597 0.60332 0.61210 0.61548 0.62210 0.62805 0.63458 0.64239 0.64673 0.65628 0.66268 0.66767 0.67487 0.68302 0.68980 0.69716 0.70908 0.71034 0.71925 0.72297 0.72725 0.73022 0.74293 0.75428 0.76406 0.77484 0.80822 0.81618 0.83066 0.83298 0.83825 0.84412 0.84529 0.85273 0.85374 0.85690 0.86147 0.86851 0.87513 0.87840 0.89061 0.90348 0.91483 0.92817 0.93170 0.94457 0.95124 0.95562 0.95883 0.96552 0.97990 0.99945 1.01138 1.04092 1.04682 1.07173 1.08706 1.09293 1.10860 1.12891 1.14697 1.16403 1.17928 1.18620 1.19195 1.20769 1.22112 1.23178 1.23607 1.24227 1.25426 1.26412 1.27835 1.29144 1.30534 1.31245 1.33643 1.35258 1.37728 1.41027 1.44438 1.44728 1.45107 1.46803 1.47391 1.49719 1.49792 1.50972 1.52347 1.53404 1.54683 1.55260 1.56197 1.58544 1.59267 1.59624 1.60102 1.62080 1.65051 1.65463 1.66819 1.68245 1.68633 1.69091 1.69952 1.71230 1.73169 1.74564 1.76791 1.77251 1.79747 1.80626 1.81476 1.83696 1.87615 1.89088 1.89962 1.90326 1.91452 1.92429 1.93405 1.95351 1.96460 1.96643 1.98083 1.99587 2.01163 2.01561 2.04255 2.07032 2.07986 2.11678 2.13314 2.16283 2.17663 2.18723 2.24387 2.24815 2.25377 2.25880 2.26663 2.28855 2.29832 2.31689 2.38844 2.39610 2.40085 2.44559 2.46103 2.47861 2.49074 2.49134 2.51053 2.51657 2.52706 2.54035 2.54520 2.54836 2.56215 2.58520 2.61142 2.62840 2.63644 2.64004 2.65712 2.67469 2.69706 2.71240 2.71858 2.72478 2.73141 2.74025 2.74761 2.75444 2.77038 2.78555 2.80742 2.81302 2.83091 2.85550 2.87265 2.88128 2.90897 2.93920 2.94375 2.96287 2.96529 2.99939 3.01566 3.05013 3.05729 3.06749 3.12531 3.15404 3.16620 3.20073 3.20507 3.23330 3.24028 3.32460 3.33830 3.35000 3.37780 3.39350 3.48393 3.55196 3.59121 3.60577 3.65086 3.71251 3.77617 3.78298 3.80168 3.81633 3.83275 3.86861 3.91390 3.99482 4.09397 4.10570 4.21697 4.26282 4.30057 4.81378 4.81776 4.98573 5.10538 5.28216 5.79211 9.75723 9.78380 23.48718 23.55646 23.79316 23.85119 23.85801 23.92082 23.95277 23.98463 24.03688 24.04134 24.12862 25.14158 25.81498 25.82430 26.08278 26.16724 26.59480 26.59885 35.59678 50.03370 215.74601 215.77750 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 Cl Cl O N C C C C C C C C C C C C H H H H H H H H H H H 0.417087 0.415745 -0.252976 0.163979 0.092064 -0.532790 -0.430975 -0.865689 0.307534 1.323833 -1.287047 -0.373297 0.772589 1.140095 -1.070603 -1.701796 0.251509 0.157777 0.161290 0.168076 0.145926 0.196459 0.141795 0.154771 0.171628 0.173950 0.159064 -0.00000 -1.4920 2.6663 -1.4632 3.3876 -103.3209 -109.9831 -110.2057 -5.0717 2.4726 3.7447 4.5157 -2.1466 -2.3692 -5.0717 2.4726 3.7447 -5.3007 -4.8438 0.6839 -14.8804 9.5903 -5.9219 -2.2937 -1.6435 -12.6559 -13.4995 -5651.6335 -1799.2099 -425.2075 7.3067 -12.6362 13.4652 29.0277 -4.7396 8.3180 -1236.8215 -1030.4708 -366.5103 52.1317 48.2755 21.9302 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTA APULGAR 2023-02-26T00:00:00.000 0 Wavefunction propyzamide CONF2 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1514.4636857 RMSD=3.001e-09 Dipole=0.6299657,1.0848081,0.450165 Quadrupole=3.6320934,-2.2482633,-1.3838301,3.6775773,1.209838,-2.9563719 PG=C01 [X(C12H11Cl2N1O1)] 0 -3.5727090299 -2.3400293713 0.5325096634 0 -2.729472284 2.9924487556 0.0203157388 0 1.4989246134 -1.5795598273 -0.9719745876 0 2.0781029881 0.4645765803 -0.1336941796 0 3.5486977903 0.3001300022 -0.2066301419 0 4.1627339723 1.6273777814 0.2828963354 0 3.9870349471 0.0270649901 -1.6598049036 0 1.1806754293 -0.5118531292 -0.47755922 0 -0.2682781208 -0.1785735453 -0.2107433405 0 3.9884027 -0.7921161015 0.6798084425 0 -0.7549600791 1.1314683333 -0.2057157758 0 -1.1357137518 -1.2523029353 0.0014174953 0 -2.4786715775 -0.9986443162 0.2442736476 0 -2.1086270659 1.3491603192 0.0295691066 0 -2.9881154715 0.2979623816 0.2633802089 0 4.3742067973 -1.6576333087 1.4182132092 0 1.7560725425 1.1727953625 0.5088553285 0 3.8390222374 2.4471605515 -0.3638730094 0 3.8662254892 1.8413302514 1.3133509361 0 5.2507961584 1.5646902904 0.2524362533 0 5.0763550708 -0.0312007011 -1.7053787212 0 3.5646462322 -0.9085210479 -2.0189247938 0 3.6473002851 0.8456548429 -2.2992027848 0 -0.1096158672 1.9736934746 -0.4174979283 0 -0.7503428755 -2.2622286878 -0.0321795062 0 -4.0375426822 0.4809920425 0.4471423689 0 4.7025954514 -2.4393368152 2.0588771293 Gaussian 16 26-Feb-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 75 C1[X(C12H11Cl2NO)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=checkguess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 245.0404999999999 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;1;2;4;3;17;18;19;20;21;22;23;24;25;26;27/rA:27nCl0Cl0O0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.5727,-2.34,.5325;-2.7295,2.9924,.0203;1.4989,-1.5796,-.972;2.0781,.4646,-.1337;3.5487,.3001,-.2066;4.1627,1.6274,.2829;3.987,.0271,-1.6598;1.1807,-.5119,-.4776;-.2683,-.1786,-.2107;3.9884,-.7921,.6798;-.755,1.1315,-.2057;-1.1357,-1.2523,.0014;-2.4787,-.9986,.2443;-2.1086,1.3492,.0296;-2.9881,.298,.2634;4.3742,-1.6576,1.4182;1.7561,1.1728,.5089;3.839,2.4472,-.3639;3.8662,1.8413,1.3134;5.2508,1.5647,.2524;5.0764,-.0312,-1.7054;3.5646,-.9085,-2.0189;3.6473,.8457,-2.2992;-.1096,1.9737,-.4175;-.7503,-2.2622,-.0322;-4.0375,.481,.4471;4.7026,-2.4393,2.0589; oldchk=/home/apulgar/almacen/pesticidas/3_herbicides/propyzamide/gaussian/gas/C #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum propyzamide CONF2 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 35 35 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 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 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 450 A 434 A 434 698 450 66 66 1213.7160216512 27 27 27 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 -0.0279609228 0.000000 5.422980 0.000000 5.344460 6.306127 0.000000 6.343605 5.433842 2.284000 0.000000 7.630937 6.834874 2.884537 1.481557 0.000000 8.697109 7.030994 4.353737 2.423085 1.542162 0.000000 8.219435 7.531784 3.040567 2.482831 1.542213 2.523085 0.000000 5.192026 5.274208 1.218904 1.370049 2.517985 3.747969 3.092538 0.000000 4.017907 4.020727 2.380177 2.434149 3.846879 4.810302 4.499973 1.510540 0.000000 7.719336 7.738715 3.089653 2.426996 1.473810 2.458024 2.478881 3.049816 4.391907 0.000000 4.531664 2.722689 3.607883 2.911388 4.383217 4.966728 5.081397 2.553642 1.397532 5.194595 0.000000 2.721057 4.534131 2.827704 3.646169 4.939336 6.036998 5.535250 2.478577 1.396550 5.189273 2.422858 0.000000 1.754797 4.005232 4.199761 4.800841 6.182177 7.141831 6.817841 3.761493 2.401124 6.485013 2.776878 1.388113 0.000000 4.000826 1.756682 4.753411 4.282272 5.758609 6.282639 6.462122 3.813143 2.403873 6.494740 1.391101 2.777582 2.386466 0.000000 2.715360 2.717763 5.018438 5.084486 6.553689 7.273402 7.240494 4.310871 2.801677 7.073435 2.429355 2.429679 1.393229 1.390390 0.000000 8.025186 8.604629 3.739832 3.490599 2.674774 3.482092 3.530199 3.886568 5.137488 1.201335 6.060081 5.703580 6.983863 7.279854 7.704660 0.000000 6.382508 4.865174 3.135991 1.009033 2.118247 2.459618 3.315566 2.035224 2.538113 2.978825 2.611054 3.808021 4.766363 3.898297 4.830415 3.961425 0.000000 8.868734 6.602277 4.696842 2.661665 2.172269 1.093226 2.749220 3.979384 4.877278 3.406538 4.781290 6.210271 7.221957 6.060935 7.184867 4.506838 2.593133 0.000000 8.569202 6.819109 4.746506 2.680816 2.187799 1.093403 3.485084 3.994623 4.847370 2.711336 4.915976 6.025872 7.033214 6.131002 7.103972 3.537200 2.355185 1.783494 0.000000 9.652954 8.110306 5.045992 3.380137 2.169561 1.090292 2.760082 4.627182 5.806349 2.707549 6.038766 6.984695 8.143428 7.365951 8.335729 3.537063 3.525964 1.775302 1.766099 0.000000 9.227413 8.547012 3.966523 3.421331 2.165586 2.745692 1.091829 4.112771 5.551645 2.729789 6.132294 6.556984 7.862285 7.519269 8.307830 3.590978 4.168539 3.077808 3.752801 2.531864 0.000000 7.713681 7.680625 2.411142 2.765737 2.178418 3.476618 1.087520 2.866439 4.300425 2.734279 5.109626 5.127704 6.453827 6.440457 7.042954 3.609775 3.740654 3.751677 4.330900 3.757520 1.775744 0.000000 8.384254 7.117030 3.501245 2.701301 2.164759 2.746634 1.092858 3.353424 4.554389 3.416600 4.883060 5.707145 6.884638 6.229558 7.134111 4.540267 3.401316 2.519341 3.753644 3.098237 1.778679 1.778348 0.000000 5.612819 2.844853 3.939601 2.672843 4.028466 4.343208 4.702684 2.801143 2.167989 5.064340 1.081972 3.411073 3.858129 2.141485 3.399622 6.054836 2.231672 3.977284 4.338280 5.417574 5.707235 4.936794 4.350598 0.000000 2.879354 5.615278 2.531493 3.930124 5.007781 6.274284 5.507520 2.644052 2.146134 5.012371 3.398134 1.081476 2.158748 3.858870 3.413145 5.360054 4.286517 6.584120 6.321578 7.123200 6.459682 4.939515 5.842739 4.301400 0.000000 2.860336 2.863677 6.075544 6.143188 7.616507 8.281649 8.308978 5.391717 3.882679 8.129621 3.409500 3.409339 2.158833 2.156107 1.081002 8.733512 5.835099 8.158667 8.066622 9.353371 9.378636 8.112060 8.168978 4.290031 4.308212 0.000000 8.415481 9.428449 4.493193 4.486429 3.737470 4.470316 4.519266 4.748960 5.913697 2.263899 6.903908 6.303019 7.545792 8.053791 8.358448 1.062709 4.912440 5.522077 4.424865 4.426735 4.484243 4.501866 5.558568 6.983169 5.842809 9.355000 0.000000 C12H11Cl2NO 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 0 245.0404999999999 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;1;2;4;3;17;18;19;20;21;22;23;24;25;26;27/rA:27nCl0Cl0O0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.6622,-2.4539,-.1452;2.9009,2.9153,-.156;-1.4579,-1.4822,1.0397;-1.9573,.486,-.0059;-3.4326,.3515,.0109;-3.9971,1.6381,-.625;-3.9432,.2183,1.46;-1.0961,-.4688,.4671;.3699,-.1834,.2412;-3.8521,-.8099,-.7937;.8819,1.1131,.1416;1.225,-1.2852,.1683;2.5825,-1.0753,-.0317;2.2491,1.2877,-.0471;3.1176,.2062,-.1429;-4.2202,-1.7328,-1.4689;-1.592,1.1279,-.6934;-3.6877,2.5081,-.0398;-3.649,1.753,-1.6551;-5.0865,1.5951,-.6412;-5.0344,.1811,1.4584;-3.5564,-.6872,1.9217;-3.6175,1.0863,2.0387;.2441,1.9809,.2455;.8187,-2.2818,.2742;4.1778,.3557,-.2919;-4.5338,-2.5644,-2.0516; 0.6073989 0.2187187 0.1723216 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= 434 RedAO= T EigKep= 1.08D-06 NBF= 434 NBsUse= 433 1.00D-06 EigRej= 5.18D-07 NBFU= 433 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= 445 445 445 445 445 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -1514.46368572813 -1514.46368573 1 1.509739946488e+03 -5.996366701490e+03 1.758475008546e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324207288 LenY= 11324004338 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.3851 282.74 0.0068 0.000 61 67 0.11820 62 67 -0.17855 63 67 0.10292 64 67 -0.10874 65 67 0.38160 66 67 0.51320 -1514.30253485 2 Singlet-A 4.6765 265.12 0.0186 0.000 63 68 -0.21652 64 68 0.10717 65 67 0.47841 65 68 0.15959 66 67 -0.39341 3 Singlet-A 5.1289 241.74 0.0716 0.000 63 67 0.11128 64 67 0.66443 65 67 0.17107 4 Singlet-A 5.2743 235.07 0.0018 0.000 62 67 0.20140 62 68 -0.11317 63 67 -0.31610 64 68 -0.13429 65 68 0.21133 66 68 0.51204 5 Singlet-A 5.2903 234.36 0.0017 0.000 62 67 0.62676 63 67 0.19534 64 67 -0.11747 65 67 0.15147 66 68 -0.10709 6 Singlet-A 5.3872 230.15 0.0266 0.000 62 68 -0.10303 63 67 0.49119 64 68 -0.11749 65 67 -0.13601 65 68 0.43597 7 Singlet-A 5.6692 218.70 0.0071 0.000 61 67 0.48207 63 68 -0.14650 64 68 -0.45370 8 Singlet-A 5.6900 217.90 0.0277 0.000 61 67 0.47544 63 68 0.23378 64 68 0.39073 65 68 0.17605 9 Singlet-A 5.8492 211.97 0.2558 0.000 63 67 0.22145 64 68 0.15324 65 68 -0.33671 65 69 -0.10255 66 68 0.34220 66 69 0.29906 66 70 -0.19287 10 Singlet-A 5.8790 210.89 0.1295 0.000 63 67 -0.14681 65 68 0.20678 65 69 -0.26517 65 70 0.14384 66 68 -0.22329 66 69 0.47012 66 70 -0.18351 PT5929.500S 2023-02-26T12:54:31.000 -101.57227 -101.56800 -19.10687 -14.35878 -10.29523 -10.26572 -10.26448 -10.26336 -10.22062 -10.21597 -10.21448 -10.20716 -10.18989 -10.18009 -10.17247 -10.17206 -9.48681 -9.48256 -7.25149 -7.24726 -7.24160 -7.24126 -7.23737 -7.23696 -1.06137 -0.95327 -0.92819 -0.89072 -0.85262 -0.82308 -0.78023 -0.75782 -0.74931 -0.71419 -0.67879 -0.63833 -0.62405 -0.60359 -0.56417 -0.54565 -0.52295 -0.51803 -0.50447 -0.47814 -0.46823 -0.45898 -0.44881 -0.44216 -0.42930 -0.42305 -0.41625 -0.40515 -0.39768 -0.39539 -0.39163 -0.37981 -0.37350 -0.33931 -0.33733 -0.32941 -0.30201 -0.28756 -0.28435 -0.28043 -0.27241 -0.26742 -0.06948 -0.04788 -0.01666 -0.01130 0.00512 0.00788 0.01391 0.01583 0.01835 0.02072 0.02507 0.02933 0.03390 0.03857 0.04511 0.04973 0.05148 0.05292 0.05913 0.06662 0.07313 0.07659 0.07770 0.08558 0.09235 0.09588 0.09808 0.09977 0.10321 0.10740 0.10889 0.11365 0.11943 0.12329 0.12401 0.12582 0.13207 0.13564 0.13929 0.14652 0.15392 0.15739 0.16068 0.16629 0.16885 0.17234 0.17511 0.17819 0.18259 0.18658 0.18801 0.19058 0.19632 0.19886 0.20608 0.20758 0.20892 0.21758 0.22081 0.22570 0.22833 0.23124 0.23870 0.24313 0.24523 0.24973 0.25227 0.25641 0.25991 0.26806 0.26997 0.27792 0.27936 0.28479 0.28668 0.29506 0.29961 0.30750 0.30907 0.31745 0.32031 0.32514 0.33027 0.33376 0.34461 0.34969 0.36744 0.37368 0.37977 0.40026 0.40422 0.42736 0.43487 0.44292 0.44407 0.45064 0.45473 0.46026 0.46177 0.46646 0.47488 0.48364 0.49564 0.50122 0.50989 0.52487 0.53443 0.53598 0.54236 0.56283 0.56579 0.57723 0.58015 0.58805 0.59597 0.60332 0.61210 0.61548 0.62210 0.62805 0.63458 0.64239 0.64673 0.65628 0.66268 0.66767 0.67487 0.68302 0.68980 0.69716 0.70908 0.71034 0.71925 0.72297 0.72725 0.73022 0.74293 0.75428 0.76406 0.77484 0.80822 0.81618 0.83066 0.83298 0.83825 0.84412 0.84529 0.85273 0.85374 0.85690 0.86147 0.86851 0.87513 0.87840 0.89061 0.90348 0.91483 0.92817 0.93170 0.94457 0.95124 0.95562 0.95883 0.96552 0.97990 0.99945 1.01138 1.04092 1.04682 1.07173 1.08706 1.09293 1.10860 1.12891 1.14697 1.16403 1.17928 1.18620 1.19195 1.20769 1.22112 1.23178 1.23607 1.24227 1.25426 1.26412 1.27835 1.29144 1.30534 1.31245 1.33643 1.35258 1.37728 1.41027 1.44438 1.44728 1.45107 1.46803 1.47391 1.49719 1.49792 1.50972 1.52347 1.53404 1.54683 1.55260 1.56197 1.58544 1.59267 1.59624 1.60102 1.62080 1.65051 1.65463 1.66819 1.68245 1.68633 1.69091 1.69952 1.71230 1.73169 1.74564 1.76791 1.77251 1.79747 1.80626 1.81476 1.83696 1.87615 1.89088 1.89962 1.90326 1.91452 1.92429 1.93405 1.95351 1.96460 1.96643 1.98083 1.99587 2.01163 2.01561 2.04255 2.07032 2.07986 2.11678 2.13314 2.16283 2.17663 2.18723 2.24387 2.24815 2.25377 2.25880 2.26663 2.28855 2.29832 2.31689 2.38844 2.39610 2.40085 2.44559 2.46103 2.47861 2.49074 2.49134 2.51053 2.51657 2.52706 2.54035 2.54520 2.54836 2.56215 2.58520 2.61142 2.62840 2.63644 2.64004 2.65712 2.67469 2.69706 2.71240 2.71858 2.72478 2.73141 2.74025 2.74761 2.75444 2.77038 2.78555 2.80742 2.81302 2.83091 2.85550 2.87265 2.88128 2.90897 2.93920 2.94375 2.96287 2.96529 2.99939 3.01566 3.05013 3.05729 3.06749 3.12531 3.15404 3.16620 3.20073 3.20507 3.23330 3.24028 3.32460 3.33830 3.35000 3.37780 3.39350 3.48393 3.55196 3.59121 3.60577 3.65086 3.71251 3.77617 3.78298 3.80168 3.81633 3.83275 3.86861 3.91390 3.99482 4.09397 4.10570 4.21697 4.26282 4.30057 4.81378 4.81776 4.98573 5.10538 5.28216 5.79211 9.75723 9.78380 23.48718 23.55646 23.79316 23.85119 23.85801 23.92082 23.95277 23.98463 24.03688 24.04134 24.12862 25.14158 25.81498 25.82430 26.08278 26.16724 26.59480 26.59885 35.59678 50.03370 215.74601 215.77750 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 Cl Cl O N C C C C C C C C C C C C H H H H H H H H H H H 0.417087 0.415745 -0.252976 0.163979 0.092064 -0.532790 -0.430975 -0.865689 0.307534 1.323833 -1.287047 -0.373297 0.772589 1.140095 -1.070603 -1.701796 0.251509 0.157777 0.161290 0.168076 0.145926 0.196459 0.141795 0.154771 0.171628 0.173950 0.159064 -0.00000 -1.4920 2.6663 -1.4632 3.3876 -103.3209 -109.9831 -110.2057 -5.0717 2.4726 3.7447 4.5157 -2.1466 -2.3692 -5.0717 2.4726 3.7447 -5.3007 -4.8438 0.6839 -14.8804 9.5903 -5.9219 -2.2937 -1.6435 -12.6559 -13.4995 -5651.6335 -1799.2099 -425.2075 7.3067 -12.6362 13.4652 29.0277 -4.7396 8.3180 -1236.8215 -1030.4708 -366.5103 52.1317 48.2755 21.9302 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTA APULGAR 2023-02-26T00:00:00.000 0 Electronic spectrum propyzamideCONF2 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1514.4636857 RMSD=7.158e-09 PG=C01 [X(C12H11Cl2N1O1)] 0 -3.5727090299 -2.3400293713 0.5325096634 0 -2.729472284 2.9924487556 0.0203157388 0 1.4989246134 -1.5795598273 -0.9719745876 0 2.0781029881 0.4645765803 -0.1336941796 0 3.5486977903 0.3001300022 -0.2066301419 0 4.1627339723 1.6273777814 0.2828963354 0 3.9870349471 0.0270649901 -1.6598049036 0 1.1806754293 -0.5118531292 -0.47755922 0 -0.2682781208 -0.1785735453 -0.2107433405 0 3.9884027 -0.7921161015 0.6798084425 0 -0.7549600791 1.1314683333 -0.2057157758 0 -1.1357137518 -1.2523029353 0.0014174953 0 -2.4786715775 -0.9986443162 0.2442736476 0 -2.1086270659 1.3491603192 0.0295691066 0 -2.9881154715 0.2979623816 0.2633802089 0 4.3742067973 -1.6576333087 1.4182132092 0 1.7560725425 1.1727953625 0.5088553285 0 3.8390222374 2.4471605515 -0.3638730094 0 3.8662254892 1.8413302514 1.3133509361 0 5.2507961584 1.5646902904 0.2524362533 0 5.0763550708 -0.0312007011 -1.7053787212 0 3.5646462322 -0.9085210479 -2.0189247938 0 3.6473002851 0.8456548429 -2.2992027848 0 -0.1096158672 1.9736934746 -0.4174979283 0 -0.7503428755 -2.2622286878 -0.0321795062 0 -4.0375426822 0.4809920425 0.4471423689 0 4.7025954514 -2.4393368152 2.0588771293 Gaussian 16 26-Feb-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 75 C1[X(C12H11Cl2NO)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=checkguess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 245.0404999999999 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;1;2;4;3;17;18;19;20;21;22;23;24;25;26;27/rA:27nCl0Cl0O0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.5727,-2.34,.5325;-2.7295,2.9924,.0203;1.4989,-1.5796,-.972;2.0781,.4646,-.1337;3.5487,.3001,-.2066;4.1627,1.6274,.2829;3.987,.0271,-1.6598;1.1807,-.5119,-.4776;-.2683,-.1786,-.2107;3.9884,-.7921,.6798;-.755,1.1315,-.2057;-1.1357,-1.2523,.0014;-2.4787,-.9986,.2443;-2.1086,1.3492,.0296;-2.9881,.298,.2634;4.3742,-1.6576,1.4182;1.7561,1.1728,.5089;3.839,2.4472,-.3639;3.8662,1.8413,1.3134;5.2508,1.5647,.2524;5.0764,-.0312,-1.7054;3.5646,-.9085,-2.0189;3.6473,.8457,-2.2992;-.1096,1.9737,-.4175;-.7503,-2.2622,-.0322;-4.0375,.481,.4471;4.7026,-2.4393,2.0589; oldchk=/home/apulgar/almacen/pesticidas/3_herbicides/propyzamide/gaussian/gas/C #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point propyzamide CONF2 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 35 35 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 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 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 835 A 739 A 739 1083 835 66 66 1213.7160216512 27 27 27 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 -0.0279609228 0.000000 5.422980 0.000000 5.344460 6.306127 0.000000 6.343605 5.433842 2.284000 0.000000 7.630937 6.834874 2.884537 1.481557 0.000000 8.697109 7.030994 4.353737 2.423085 1.542162 0.000000 8.219435 7.531784 3.040567 2.482831 1.542213 2.523085 0.000000 5.192026 5.274208 1.218904 1.370049 2.517985 3.747969 3.092538 0.000000 4.017907 4.020727 2.380177 2.434149 3.846879 4.810302 4.499973 1.510540 0.000000 7.719336 7.738715 3.089653 2.426996 1.473810 2.458024 2.478881 3.049816 4.391907 0.000000 4.531664 2.722689 3.607883 2.911388 4.383217 4.966728 5.081397 2.553642 1.397532 5.194595 0.000000 2.721057 4.534131 2.827704 3.646169 4.939336 6.036998 5.535250 2.478577 1.396550 5.189273 2.422858 0.000000 1.754797 4.005232 4.199761 4.800841 6.182177 7.141831 6.817841 3.761493 2.401124 6.485013 2.776878 1.388113 0.000000 4.000826 1.756682 4.753411 4.282272 5.758609 6.282639 6.462122 3.813143 2.403873 6.494740 1.391101 2.777582 2.386466 0.000000 2.715360 2.717763 5.018438 5.084486 6.553689 7.273402 7.240494 4.310871 2.801677 7.073435 2.429355 2.429679 1.393229 1.390390 0.000000 8.025186 8.604629 3.739832 3.490599 2.674774 3.482092 3.530199 3.886568 5.137488 1.201335 6.060081 5.703580 6.983863 7.279854 7.704660 0.000000 6.382508 4.865174 3.135991 1.009033 2.118247 2.459618 3.315566 2.035224 2.538113 2.978825 2.611054 3.808021 4.766363 3.898297 4.830415 3.961425 0.000000 8.868734 6.602277 4.696842 2.661665 2.172269 1.093226 2.749220 3.979384 4.877278 3.406538 4.781290 6.210271 7.221957 6.060935 7.184867 4.506838 2.593133 0.000000 8.569202 6.819109 4.746506 2.680816 2.187799 1.093403 3.485084 3.994623 4.847370 2.711336 4.915976 6.025872 7.033214 6.131002 7.103972 3.537200 2.355185 1.783494 0.000000 9.652954 8.110306 5.045992 3.380137 2.169561 1.090292 2.760082 4.627182 5.806349 2.707549 6.038766 6.984695 8.143428 7.365951 8.335729 3.537063 3.525964 1.775302 1.766099 0.000000 9.227413 8.547012 3.966523 3.421331 2.165586 2.745692 1.091829 4.112771 5.551645 2.729789 6.132294 6.556984 7.862285 7.519269 8.307830 3.590978 4.168539 3.077808 3.752801 2.531864 0.000000 7.713681 7.680625 2.411142 2.765737 2.178418 3.476618 1.087520 2.866439 4.300425 2.734279 5.109626 5.127704 6.453827 6.440457 7.042954 3.609775 3.740654 3.751677 4.330900 3.757520 1.775744 0.000000 8.384254 7.117030 3.501245 2.701301 2.164759 2.746634 1.092858 3.353424 4.554389 3.416600 4.883060 5.707145 6.884638 6.229558 7.134111 4.540267 3.401316 2.519341 3.753644 3.098237 1.778679 1.778348 0.000000 5.612819 2.844853 3.939601 2.672843 4.028466 4.343208 4.702684 2.801143 2.167989 5.064340 1.081972 3.411073 3.858129 2.141485 3.399622 6.054836 2.231672 3.977284 4.338280 5.417574 5.707235 4.936794 4.350598 0.000000 2.879354 5.615278 2.531493 3.930124 5.007781 6.274284 5.507520 2.644052 2.146134 5.012371 3.398134 1.081476 2.158748 3.858870 3.413145 5.360054 4.286517 6.584120 6.321578 7.123200 6.459682 4.939515 5.842739 4.301400 0.000000 2.860336 2.863677 6.075544 6.143188 7.616507 8.281649 8.308978 5.391717 3.882679 8.129621 3.409500 3.409339 2.158833 2.156107 1.081002 8.733512 5.835099 8.158667 8.066622 9.353371 9.378636 8.112060 8.168978 4.290031 4.308212 0.000000 8.415481 9.428449 4.493193 4.486429 3.737470 4.470316 4.519266 4.748960 5.913697 2.263899 6.903908 6.303019 7.545792 8.053791 8.358448 1.062709 4.912440 5.522077 4.424865 4.426735 4.484243 4.501866 5.558568 6.983169 5.842809 9.355000 0.000000 C12H11Cl2NO 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 0 245.0404999999999 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;1;2;4;3;17;18;19;20;21;22;23;24;25;26;27/rA:27nCl0Cl0O0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.6622,-2.4539,-.1452;2.9009,2.9153,-.156;-1.4579,-1.4822,1.0397;-1.9573,.486,-.0059;-3.4326,.3515,.0109;-3.9971,1.6381,-.625;-3.9432,.2183,1.46;-1.0961,-.4688,.4671;.3699,-.1834,.2412;-3.8521,-.8099,-.7937;.8819,1.1131,.1416;1.225,-1.2852,.1683;2.5825,-1.0753,-.0317;2.2491,1.2877,-.0471;3.1176,.2062,-.1429;-4.2202,-1.7328,-1.4689;-1.592,1.1279,-.6934;-3.6877,2.5081,-.0398;-3.649,1.753,-1.6551;-5.0865,1.5951,-.6412;-5.0344,.1811,1.4584;-3.5564,-.6872,1.9217;-3.6175,1.0863,2.0387;.2441,1.9809,.2455;.8187,-2.2818,.2742;4.1778,.3557,-.2919;-4.5338,-2.5644,-2.0516; 0.6073989 0.2187187 0.1723216 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= 739 RedAO= T EigKep= 1.20D-06 NBF= 739 NBsUse= 736 1.00D-06 EigRej= 9.24D-07 NBFU= 736 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= 822 822 822 822 822 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -1514.46713499653 -1514.51418467733 -0.047049680796 -1514.51400596117 0.000178716159 -1514.51451336258 -0.000507401403 -1514.51453555629 -0.000022193719 -1514.51454105513 -0.000005498838 -1514.51454227848 -0.000001223349 -1514.51454233169 -0.000000053209 -1514.51454234725 -0.000000015561 -1514.51454234803 -0.000000000779 -1514.51454234804 -0.000000000005 -1514.51454234803 0.000000000008 -1514.51454234817 -0.000000000140 -1514.51454235 13 1.509519153368e+03 -5.996464110386e+03 1.758742353942e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323212084 LenY= 11322514024 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. PT5723.300S 2023-02-26T13:06:28.000 -101.57009 -101.56598 -19.10566 -14.35744 -10.29226 -10.26341 -10.26287 -10.26115 -10.21885 -10.21369 -10.21244 -10.20520 -10.18821 -10.17995 -10.17194 -10.17107 -9.48479 -9.48070 -7.24872 -7.24465 -7.23998 -7.23961 -7.23592 -7.23548 -1.05752 -0.95092 -0.92491 -0.88729 -0.85005 -0.82123 -0.77787 -0.75556 -0.74747 -0.71326 -0.67666 -0.63659 -0.62195 -0.60148 -0.56215 -0.54392 -0.52085 -0.51591 -0.50261 -0.47667 -0.46638 -0.45665 -0.44752 -0.44122 -0.42831 -0.42217 -0.41500 -0.40363 -0.39628 -0.39380 -0.39054 -0.37938 -0.37288 -0.33839 -0.33684 -0.32855 -0.30152 -0.28715 -0.28372 -0.28011 -0.27171 -0.26665 -0.06952 -0.04875 -0.01862 -0.01188 0.00448 0.00702 0.01322 0.01410 0.01796 0.02035 0.02471 0.02832 0.03254 0.03679 0.04406 0.04822 0.05012 0.05255 0.05929 0.06470 0.07186 0.07564 0.07683 0.08414 0.09153 0.09482 0.09580 0.09744 0.10106 0.10554 0.10652 0.11105 0.11772 0.12013 0.12175 0.12365 0.13024 0.13276 0.13781 0.14274 0.14890 0.15432 0.16013 0.16222 0.16866 0.17226 0.17372 0.17437 0.17795 0.18023 0.18235 0.18940 0.19152 0.19536 0.19867 0.19933 0.20665 0.20988 0.21533 0.21748 0.21993 0.22579 0.22964 0.23267 0.23458 0.24070 0.24432 0.24572 0.25152 0.25759 0.26109 0.26300 0.26497 0.26851 0.27575 0.27833 0.27900 0.28636 0.28748 0.29450 0.29827 0.30218 0.30899 0.31601 0.31774 0.32029 0.32838 0.33660 0.33992 0.34393 0.34882 0.34974 0.35844 0.35951 0.36633 0.37515 0.38249 0.38487 0.39270 0.39744 0.40042 0.40259 0.40871 0.40930 0.41714 0.42086 0.42468 0.42910 0.42988 0.43915 0.44299 0.44522 0.44896 0.45377 0.46031 0.46530 0.47013 0.47671 0.48024 0.49039 0.49267 0.49860 0.50042 0.50811 0.51114 0.52322 0.52856 0.53458 0.53869 0.54484 0.55320 0.55730 0.55752 0.55959 0.56453 0.56806 0.57150 0.57388 0.58443 0.58943 0.59546 0.59737 0.59915 0.60757 0.60810 0.61053 0.61559 0.62304 0.63196 0.63326 0.63901 0.64655 0.65600 0.65904 0.66558 0.66817 0.67876 0.68227 0.68720 0.69338 0.69850 0.70387 0.70569 0.71986 0.72407 0.72784 0.73605 0.75665 0.76106 0.77132 0.77283 0.77918 0.77995 0.79187 0.79392 0.80895 0.81575 0.82926 0.83732 0.84612 0.85567 0.86303 0.86963 0.87437 0.87910 0.88659 0.89148 0.89627 0.90744 0.91778 0.92606 0.93829 0.94206 0.95088 0.95966 0.96472 0.96960 0.97772 0.98508 0.99376 1.01534 1.02611 1.03277 1.03508 1.04578 1.06560 1.07077 1.07256 1.08134 1.08542 1.09558 1.10161 1.10468 1.11330 1.11773 1.12311 1.12618 1.13897 1.14872 1.15177 1.15610 1.16163 1.16479 1.16860 1.17121 1.17958 1.18385 1.19042 1.19326 1.19620 1.20636 1.21410 1.21595 1.21973 1.23170 1.23717 1.24234 1.25001 1.25301 1.25826 1.26785 1.27469 1.27868 1.27975 1.28706 1.29230 1.30007 1.30931 1.31198 1.31664 1.32471 1.33151 1.34130 1.34597 1.34833 1.35698 1.37451 1.38247 1.38361 1.38869 1.40308 1.41069 1.41446 1.42484 1.42639 1.44372 1.44613 1.45040 1.46177 1.47350 1.47848 1.48401 1.49109 1.49515 1.51242 1.52971 1.53185 1.53858 1.54445 1.55386 1.56401 1.58408 1.59430 1.60438 1.61234 1.62108 1.62503 1.63893 1.64120 1.64598 1.66127 1.67047 1.68828 1.69318 1.73821 1.74540 1.76279 1.76782 1.77728 1.78415 1.78976 1.80493 1.80800 1.82348 1.84159 1.85320 1.85732 1.87659 1.87876 1.89224 1.90272 1.91079 1.92853 1.93218 1.94776 1.95999 1.97709 1.98736 1.99225 2.01012 2.02319 2.03550 2.05224 2.06469 2.07088 2.08953 2.09116 2.09742 2.11777 2.12234 2.12491 2.12835 2.14111 2.16663 2.17245 2.18380 2.19676 2.20408 2.20540 2.21676 2.22377 2.23225 2.25460 2.26362 2.26885 2.27510 2.30438 2.31241 2.32948 2.35091 2.36769 2.38929 2.39647 2.40059 2.42573 2.43211 2.44406 2.45773 2.48471 2.51083 2.52743 2.53581 2.55614 2.55774 2.57147 2.60088 2.61606 2.62747 2.65305 2.67426 2.68301 2.71880 2.73039 2.74437 2.75009 2.77560 2.78876 2.79587 2.80274 2.80716 2.81501 2.81878 2.82690 2.83588 2.84810 2.85488 2.85861 2.86960 2.87467 2.88354 2.89027 2.89902 2.91016 2.91284 2.92243 2.92486 2.93583 2.94074 2.94357 2.95192 2.96854 2.97518 2.98443 3.00895 3.02507 3.03675 3.04719 3.05426 3.06513 3.07526 3.08451 3.10522 3.12340 3.12543 3.13110 3.15162 3.16200 3.17614 3.18278 3.19106 3.19757 3.20449 3.22169 3.23429 3.24614 3.24987 3.26022 3.27661 3.28025 3.29267 3.30773 3.31912 3.32797 3.33932 3.35694 3.36846 3.37742 3.38489 3.39812 3.41334 3.42471 3.43431 3.45433 3.46738 3.46889 3.48941 3.50084 3.51719 3.53764 3.55705 3.58274 3.59560 3.61516 3.62628 3.64620 3.67726 3.68094 3.69626 3.71029 3.72022 3.72803 3.74561 3.76782 3.78135 3.79729 3.80455 3.82121 3.84195 3.84634 3.86741 3.88455 3.89595 3.90988 3.91957 3.94681 3.95296 3.98100 4.00926 4.01282 4.04419 4.06795 4.08715 4.12171 4.14056 4.15008 4.17409 4.20663 4.21970 4.24012 4.24578 4.24827 4.25462 4.28301 4.30259 4.31097 4.31373 4.32326 4.32948 4.33603 4.34363 4.35138 4.36033 4.36811 4.37716 4.40908 4.43041 4.43910 4.46200 4.47685 4.51068 4.52555 4.53262 4.54110 4.55592 4.57057 4.58530 4.59198 4.60901 4.61689 4.63384 4.65471 4.65987 4.69082 4.72838 4.73843 4.76566 4.79462 4.81750 4.89686 4.91547 4.93236 4.95768 4.97863 5.00516 5.12228 5.14451 5.14949 5.15492 5.17761 5.19434 5.19932 5.23216 5.23359 5.25305 5.26557 5.35940 5.37890 5.40466 5.43047 5.45705 5.50335 5.58474 5.60658 5.62840 5.67772 5.73580 5.75468 5.77562 5.80373 5.80713 5.82503 5.83249 5.87117 5.88526 5.89353 5.91516 5.95529 5.98072 6.02148 6.13935 6.32497 6.32905 6.39310 6.51112 6.81640 6.91159 7.02875 7.03728 7.09027 7.09997 7.11890 7.12570 7.16695 7.18013 7.18916 7.20437 7.24347 7.25459 7.25834 7.26424 7.28305 7.30415 7.33393 7.34572 7.36006 7.38605 7.41310 7.41792 7.42324 7.42831 7.44151 7.49472 7.52282 7.57084 7.59037 7.61107 7.62852 7.63160 7.66550 7.69550 7.70799 7.77865 7.83077 7.83333 7.87225 7.89947 7.91198 7.94293 7.95002 7.95888 8.00480 8.09643 8.11633 8.21565 8.24005 8.24746 8.26590 8.29073 8.38419 8.43534 8.47364 8.58585 8.68815 8.75486 8.81496 9.35044 10.01732 10.02164 10.41557 10.62138 10.83485 11.20717 11.38815 14.44474 14.48669 14.69859 14.87104 15.09864 23.96803 24.01064 24.35284 24.38751 24.63357 24.89166 24.95820 25.17231 25.34942 25.37055 25.76154 26.01202 26.06837 26.99554 27.05609 27.17753 28.10590 28.20185 36.12267 50.47457 216.01867 216.03181 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 Cl Cl O N C C C C C C C C C C C C H H H H H H H H H H H -0.260237 -0.277698 -0.744661 -0.561258 -0.389496 -0.372863 -0.305137 0.523744 0.912936 0.047291 -0.962642 -0.848395 1.105617 1.254732 -1.094097 0.050903 0.221008 0.161697 0.167557 0.159358 0.154955 0.187369 0.142109 0.160475 0.174725 0.159670 0.232339 -0.00000 -1.4521 2.6250 -1.4090 3.3143 -103.3410 -109.6762 -109.8044 -5.0581 2.3884 3.6875 4.2662 -2.0690 -2.1973 -5.0581 2.3884 3.6875 -3.4755 -5.0662 0.8926 -14.5048 9.6999 -5.3015 -1.4917 -1.5364 -12.3436 -13.1996 -5651.4820 -1796.1759 -424.3266 6.6782 -13.8947 12.7858 28.3158 -5.5586 7.8696 -1234.9259 -1028.5703 -365.3597 50.6805 47.5459 21.2062 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTA APULGAR 2023-02-26T00:00:00.000 0 Single Point propyzamide CONF2 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1514.5145423 RMSD=5.486e-09 Dipole=0.6130362,1.0670478,0.4311711 Quadrupole=3.4411343,-2.1818643,-1.25927,3.6691271,1.163781,-2.9065761 PG=C01 [X(C12H11Cl2N1O1)] 0 -3.5727090299 -2.3400293713 0.5325096634 0 -2.729472284 2.9924487556 0.0203157388 0 1.4989246134 -1.5795598273 -0.9719745876 0 2.0781029881 0.4645765803 -0.1336941796 0 3.5486977903 0.3001300022 -0.2066301419 0 4.1627339723 1.6273777814 0.2828963354 0 3.9870349471 0.0270649901 -1.6598049036 0 1.1806754293 -0.5118531292 -0.47755922 0 -0.2682781208 -0.1785735453 -0.2107433405 0 3.9884027 -0.7921161015 0.6798084425 0 -0.7549600791 1.1314683333 -0.2057157758 0 -1.1357137518 -1.2523029353 0.0014174953 0 -2.4786715775 -0.9986443162 0.2442736476 0 -2.1086270659 1.3491603192 0.0295691066 0 -2.9881154715 0.2979623816 0.2633802089 0 4.3742067973 -1.6576333087 1.4182132092 0 1.7560725425 1.1727953625 0.5088553285 0 3.8390222374 2.4471605515 -0.3638730094 0 3.8662254892 1.8413302514 1.3133509361 0 5.2507961584 1.5646902904 0.2524362533 0 5.0763550708 -0.0312007011 -1.7053787212 0 3.5646462322 -0.9085210479 -2.0189247938 0 3.6473002851 0.8456548429 -2.2992027848 0 -0.1096158672 1.9736934746 -0.4174979283 0 -0.7503428755 -2.2622286878 -0.0321795062 0 -4.0375426822 0.4809920425 0.4471423689 0 4.7025954514 -2.4393368152 2.0588771293