Gaussian 16 GINC-FUENTIDUENYA APULGAR Optimization propamocarb CONF66 gas EM64L-G16RevC.01 16-Dec-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 33 33 52 52 406 (5D, 7F) 6-311+G(d,p) 93 93 C1[X(C9H20N2O2)] C1[X(C9H20N2O2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 168.10849999999994 0 1 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;3;4;1;2;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33/rA:33nO0O0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6353,-.5432,.352;-1.6902,1.7158,.3506;2.731,-.9451,.3041;.2634,.5715,.1479;2.4842,1.4395,-.413;3.2942,.3982,.3533;1.1149,1.7352,.1842;3.2416,-1.7769,1.3716;2.9271,-1.5766,-.9833;-3.0485,-.5948,.4925;-3.7858,-.4087,-.8215;-1.0727,.6783,.2923;-5.2896,-.543,-.6246;3.0584,2.3693,-.4093;2.3759,1.1602,-1.4642;3.3332,.706,1.4025;4.3371,.4032,-.0059;1.2404,2.106,1.2099;.639,2.5405,-.376;.7241,-.3209,.2834;2.7638,-2.7566,1.3408;3.0122,-1.3287,2.3388;4.3301,-1.9327,1.3202;3.9901,-1.715,-1.2347;2.468,-.9895,-1.7776;2.4503,-2.557,-.9911;-3.3897,.1421,1.2239;-3.2548,-1.5871,.899;-3.5547,.5746,-1.2335;-3.436,-1.1512,-1.5433;-5.6688,.2107,.0672;-5.8222,-.4177,-1.5666;-5.5582,-1.5226,-.2249; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-4606994/Gau-17593.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-4606994/" chk=/home/apulgar/almacen/pesticidas/F2-F4/propamocarb/gaussian/gas/CONF66/opt- #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 propamocarb CONF66 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 2 3 3 3 4 4 4 5 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 13 13 13 10 12 12 6 8 9 7 12 20 6 7 14 15 16 17 18 19 21 22 23 24 25 26 11 27 28 13 29 30 31 32 33 1.4211 1.3461 1.2088 1.4574 1.4465 1.4473 1.4424 1.3481 1.0134 1.5256 1.5229 1.0928 1.093 1.0941 1.103 1.0979 1.0903 1.0904 1.0904 1.1007 1.1011 1.0893 1.0902 1.5182 1.0929 1.0919 1.5225 1.0908 1.093 1.091 1.0894 1.0917 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 10 6 6 8 7 7 12 6 6 6 7 7 14 3 3 3 5 5 16 4 4 4 5 5 18 3 3 3 21 21 22 3 3 3 24 24 25 1 1 1 11 11 27 10 10 10 13 13 29 1 1 2 11 11 11 31 31 32 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 12 8 9 9 12 20 20 7 14 15 14 15 15 5 16 17 16 17 17 5 18 19 18 19 19 21 22 23 22 23 23 24 25 26 25 26 26 11 27 28 27 28 28 13 29 30 29 30 30 2 4 4 31 32 33 32 33 33 116.9329 111.6379 112.3276 110.9572 121.2305 116.0166 120.3999 114.3891 107.464 111.1803 107.8159 109.73 105.8227 114.014 107.7876 111.0076 107.9745 109.5908 106.1003 111.3675 111.3147 108.984 109.2133 109.5383 106.2837 109.9468 110.1161 113.3278 107.5897 107.7452 107.9198 112.8747 110.8762 109.8493 107.9467 107.9149 107.1683 113.137 110.6182 104.9365 110.1738 109.9886 107.7364 110.9124 109.5462 109.4424 109.7316 109.972 107.1581 124.2767 110.3081 125.4128 111.3679 111.1587 111.6894 107.3939 107.5899 107.4244 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 12 12 12 10 10 8 8 8 9 9 9 6 6 6 9 9 9 6 6 6 8 8 8 12 12 12 20 20 20 7 7 20 20 7 7 7 14 14 14 15 15 15 6 6 6 14 14 14 15 15 15 1 1 1 27 27 27 28 28 28 10 10 10 29 29 29 30 30 30 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 10 10 10 12 12 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 7 7 7 7 7 7 12 12 12 12 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 11 27 28 2 4 5 16 17 5 16 17 21 22 23 21 22 23 24 25 26 24 25 26 5 18 19 5 18 19 1 2 1 2 3 16 17 3 16 17 3 16 17 4 18 19 4 18 19 4 18 19 13 29 30 13 29 30 13 29 30 31 32 33 31 32 33 31 32 33 81.2528 -42.9044 -158.832 0.011 -179.4545 -160.5383 -40.6884 75.1084 74.0891 -166.061 -50.2642 177.01 58.6314 -62.3523 -56.8621 -175.2406 63.7756 62.2184 -59.0358 -177.3009 -63.5254 175.2204 56.9554 -162.5502 75.3108 -41.5948 34.8052 -87.3339 155.7606 -174.1116 6.4303 -12.2191 168.3228 67.1292 -52.6154 -167.7615 -173.2135 67.0419 -48.1042 -57.8443 -177.5889 67.265 -63.758 59.5877 175.6117 176.782 -59.8723 56.1516 61.9781 -174.6763 -58.6523 177.1296 -61.5929 55.6202 -58.4707 62.8068 -179.9801 60.1491 -178.5734 -61.3603 60.73 -179.558 -59.5912 -60.4384 59.2736 179.2404 -178.072 -58.36 61.6069 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 419 A 406 A 628 419 857.3812699229 33 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= 406 RedAO= T EigKep= 1.90D-05 NBF= 406 NBsUse= 406 1.00D-06 EigRej= -1.00D+00 NBFU= 406 Berny optimization. local minimum Step number 17 out of a maximum of 169 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00030 0.00241 0.00465 0.00525 0.00613 0.00626 0.00801 0.01067 0.01082 0.01663 0.01870 0.02368 0.02865 0.03763 0.03798 0.04497 0.04699 0.04920 0.05008 0.05228 0.05444 0.05537 0.05567 0.05579 0.05821 0.06872 0.07291 0.07309 0.07616 0.07636 0.08171 0.08645 0.09438 0.09819 0.11750 0.12095 0.12585 0.13115 0.13967 0.14126 0.15599 0.15712 0.15980 0.16000 0.16003 0.16004 0.16007 0.16032 0.16078 0.16629 0.17460 0.18542 0.20798 0.21880 0.22052 0.22470 0.24041 0.25081 0.26872 0.27773 0.29360 0.30108 0.30407 0.30495 0.33385 0.33582 0.33675 0.34039 0.34356 0.34473 0.34504 0.34533 0.34573 0.34590 0.34665 0.34715 0.34768 0.34771 0.34784 0.34808 0.34901 0.34988 0.35736 0.38035 0.38824 0.39092 0.40086 0.42395 0.45860 0.53061 0.56095 0.56940 1.01933 -3.91173000e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 2.72550 2.58148 2.30027 2.78149 2.75979 2.76312 2.74743 2.55709 1.91622 2.89885 2.89491 2.07010 2.06740 2.06953 2.09054 2.07751 2.06125 2.06443 2.06446 2.08845 2.08800 2.06092 2.06397 2.87928 2.06464 2.06381 2.89408 2.06570 2.06959 2.06786 2.06493 2.06921 2.02736 1.93872 1.95994 1.93562 2.14309 2.03855 2.09659 1.99278 1.87401 1.93664 1.88859 1.90957 1.85632 1.99766 1.87198 1.92810 1.88802 1.91099 1.86138 1.95156 1.92458 1.87668 1.90982 1.93025 1.86901 1.91534 1.91825 1.96509 1.88627 1.88724 1.88970 1.96021 1.92803 1.91108 1.89320 1.89111 1.87802 1.95277 1.90840 1.82291 1.93313 1.93891 1.90424 1.94713 1.89203 1.89796 1.92327 1.92590 1.87573 2.16372 1.91867 2.20077 1.93935 1.93853 1.94440 1.87890 1.88087 1.87892 1.43087 -0.71733 -2.75336 0.04384 -3.09056 -2.87594 -0.78141 1.24077 1.22832 -2.96033 -0.93816 3.09783 1.02575 -1.08239 -0.99280 -3.06488 1.11017 1.05176 -1.06441 -3.12969 -1.12888 3.03815 0.97286 -2.45712 1.69701 -0.33506 0.79137 -1.33769 2.91343 -3.08955 0.05942 -0.05828 3.09069 1.09685 -0.98871 -3.01077 -3.09269 1.10493 -0.91712 -1.07085 3.12676 1.10471 -1.14289 0.99462 3.04943 3.05484 -1.09083 0.96397 1.03924 -3.10644 -1.05163 3.09574 -1.06662 0.96765 -1.05331 1.06751 3.10178 1.06593 -3.09643 -1.06216 1.05687 -3.13520 -1.04068 -1.04574 1.04538 3.13989 -3.11444 -1.02332 1.07120 0.00000 0.00001 0.00002 -0.00001 0.00000 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0.00046 0.00009 0.00009 0.00009 -0.00013 -0.00018 0.00025 0.00021 -0.00000 -0.00002 -0.00003 -0.00001 -0.00002 -0.00004 0.00001 -0.00000 -0.00002 -0.00005 -0.00006 -0.00003 -0.00003 -0.00004 -0.00002 -0.00006 -0.00007 -0.00005 -0.00001 -0.00002 0.00001 0.00004 0.00003 0.00006 0.00002 0.00001 0.00004 0.00002 0.00001 0.00002 0.00003 0.00003 0.00003 -0.00002 -0.00002 -0.00002 2.72549 2.58148 2.30029 2.78147 2.75979 2.76311 2.74743 2.55705 1.91621 2.89887 2.89492 2.07010 2.06740 2.06952 2.09054 2.07750 2.06124 2.06443 2.06446 2.08845 2.08800 2.06092 2.06397 2.87931 2.06464 2.06380 2.89408 2.06569 2.06959 2.06786 2.06493 2.06921 2.02738 1.93874 1.95992 1.93562 2.14310 2.03856 2.09660 1.99276 1.87400 1.93664 1.88860 1.90957 1.85635 1.99764 1.87200 1.92809 1.88803 1.91097 1.86139 1.95157 1.92457 1.87667 1.90982 1.93026 1.86902 1.91533 1.91825 1.96509 1.88628 1.88723 1.88970 1.96021 1.92802 1.91109 1.89319 1.89111 1.87804 1.95281 1.90842 1.82289 1.93312 1.93886 1.90425 1.94710 1.89203 1.89794 1.92328 1.92590 1.87576 2.16372 1.91867 2.20078 1.93934 1.93854 1.94439 1.87890 1.88088 1.87892 1.43061 -0.71763 -2.75367 0.04401 -3.09043 -2.87594 -0.78139 1.24081 1.22831 -2.96033 -0.93812 3.09782 1.02573 -1.08241 -0.99282 -3.06491 1.11014 1.05178 -1.06437 -3.12967 -1.12887 3.03817 0.97287 -2.45666 1.69747 -0.33460 0.79146 -1.33760 2.91352 -3.08968 0.05925 -0.05803 3.09089 1.09685 -0.98873 -3.01080 -3.09269 1.10491 -0.91716 -1.07084 3.12676 1.10469 -1.14294 0.99456 3.04939 3.05481 -1.09087 0.96396 1.03918 -3.10651 -1.05168 3.09573 -1.06664 0.96766 -1.05328 1.06754 3.10184 1.06595 -3.09642 -1.06212 1.05688 -3.13519 -1.04067 -1.04571 1.04540 3.13992 -3.11446 -1.02334 1.07118 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000003 0.000976 0.000315 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.801902e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 2 3 3 3 4 4 4 5 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 13 13 13 10 12 12 6 8 9 7 12 20 6 7 14 15 16 17 18 19 21 22 23 24 25 26 11 27 28 13 29 30 31 32 33 1.4423 1.3661 1.2173 1.4719 1.4604 1.4622 1.4539 1.3532 1.014 1.534 1.5319 1.0955 1.094 1.0951 1.1063 1.0994 1.0908 1.0924 1.0925 1.1052 1.1049 1.0906 1.0922 1.5236 1.0926 1.0921 1.5315 1.0931 1.0952 1.0943 1.0927 1.095 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 10 6 6 8 7 7 12 6 6 6 7 7 14 3 3 3 5 5 16 4 4 4 5 5 18 3 3 3 21 21 22 3 3 3 24 24 25 1 1 1 11 11 27 10 10 10 13 13 29 1 1 2 11 11 11 31 31 32 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 12 8 9 9 12 20 20 7 14 15 14 15 15 5 16 17 16 17 17 5 18 19 18 19 19 21 22 23 22 23 23 24 25 26 25 26 26 11 27 28 27 28 28 13 29 30 29 30 30 2 4 4 31 32 33 32 33 33 116.1594 111.0804 112.2962 110.9026 122.79 116.8 120.1258 114.1777 107.3731 110.9615 108.2083 109.4102 106.3595 114.4575 107.2565 110.4719 108.1758 109.4916 106.649 111.8164 110.2703 107.5259 109.4248 110.5954 107.0862 109.7407 109.9078 112.5913 108.0756 108.1307 108.2721 112.3116 110.468 109.4971 108.4722 108.3529 107.6026 111.8856 109.3432 104.4452 110.7599 111.0912 109.1051 111.5625 108.4055 108.7449 110.1955 110.3457 107.4713 123.9722 109.9315 126.0949 111.1167 111.0699 111.4057 107.6529 107.7662 107.6541 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 12 12 12 10 10 8 8 8 9 9 9 6 6 6 9 9 9 6 6 6 8 8 8 12 12 12 20 20 20 7 7 20 20 7 7 7 14 14 14 15 15 15 6 6 6 14 14 14 15 15 15 1 1 1 27 27 27 28 28 28 10 10 10 29 29 29 30 30 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 10 10 10 12 12 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 7 7 7 7 7 7 12 12 12 12 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 11 27 28 2 4 5 16 17 5 16 17 21 22 23 21 22 23 24 25 26 24 25 26 5 18 19 5 18 19 1 2 1 2 3 16 17 3 16 17 3 16 17 4 18 19 4 18 19 4 18 19 13 29 30 13 29 30 13 29 30 31 32 33 31 32 33 31 32 81.9831 -41.0997 -157.7558 2.5121 -177.076 -164.7794 -44.7714 71.0906 70.3774 -169.6146 -53.7526 177.4924 58.7709 -62.0165 -56.8831 -175.6046 63.608 60.2613 -60.986 -179.3179 -64.6798 174.0729 55.741 -140.7825 97.2313 -19.1975 45.3422 -76.6441 166.9272 -177.018 3.4048 -3.3394 177.0834 62.8451 -56.6491 -172.5041 -177.1979 63.3079 -52.5471 -61.3554 179.1504 63.2954 -65.4828 56.9875 174.7193 175.0296 -62.5001 55.2317 59.544 -177.9857 -60.2539 177.3729 -61.1128 55.4425 -60.3504 61.1639 177.7192 61.0733 -177.4124 -60.8571 60.5541 -179.6337 -59.6267 -59.9166 59.8957 179.9027 -178.4442 -58.6319 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0287454737 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.10849999999994 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;3;4;1;2;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33/rA:33nO0O0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6353,-.5432,.352;-1.6902,1.7158,.3506;2.731,-.9451,.3041;.2634,.5715,.1479;2.4843,1.4395,-.413;3.2942,.3982,.3533;1.1149,1.7352,.1842;3.2416,-1.7769,1.3716;2.9271,-1.5766,-.9833;-3.0485,-.5949,.4925;-3.7858,-.4087,-.8215;-1.0727,.6783,.2923;-5.2895,-.543,-.6246;3.0584,2.3693,-.4093;2.3759,1.1602,-1.4642;3.3332,.7061,1.4025;4.3371,.4032,-.0059;1.2404,2.106,1.2099;.639,2.5405,-.376;.7241,-.3209,.2834;2.7638,-2.7566,1.3408;3.0122,-1.3287,2.3388;4.3301,-1.9328,1.3202;3.9901,-1.715,-1.2347;2.468,-.9895,-1.7776;2.4504,-2.557,-.9911;-3.3897,.1421,1.2239;-3.2548,-1.587,.899;-3.5547,.5746,-1.2335;-3.436,-1.1512,-1.5433;-5.6688,.2107,.0672;-5.8222,-.4177,-1.5666;-5.5582,-1.5226,-.2249; 0.000000 2.259688 0.000000 4.384997 5.160401 0.000000 2.211117 2.273111 2.900634 0.000000 4.635394 4.252718 2.502264 2.449565 0.000000 5.018567 5.155625 1.457426 3.042735 1.525617 0.000000 3.575268 2.810108 3.132078 1.442412 1.522875 2.562304 0.000000 5.132793 6.129007 1.446472 3.985304 3.755519 2.402304 4.274095 0.000000 4.864796 5.825728 1.447312 3.604094 3.101377 2.412777 3.951596 2.384231 0.000000 1.421112 2.684044 5.793154 3.528084 5.964026 6.421458 4.780962 6.460282 6.232936 0.000000 2.453551 3.205999 6.635018 4.277376 6.549513 7.222024 5.442787 7.487733 6.815677 1.518176 0.000000 1.346143 1.208806 4.135640 1.348069 3.705231 4.376284 2.431910 5.079971 4.765514 2.358952 3.127757 0.000000 3.782525 4.359818 8.084158 5.716068 8.025393 8.690394 6.845482 8.848058 8.289189 2.504601 1.522521 4.484862 0.000000 5.576103 4.853247 3.406047 3.369694 1.092772 2.126571 2.128762 4.516257 3.989612 6.847879 7.397971 4.518604 8.843971 0.000000 4.721228 4.487265 2.772225 2.721804 1.093037 2.174218 2.153543 4.173501 2.832945 6.027697 6.390728 3.900059 7.897173 1.743628 0.000000 5.229725 5.230784 2.072504 3.319071 2.134158 1.094061 2.732109 2.484871 3.326785 6.576196 7.541147 4.543707 8.945452 2.474796 3.056211 0.000000 6.057455 6.178870 2.119756 4.080096 2.161634 1.103028 3.491822 2.801884 2.619751 7.469334 8.203991 5.424961 9.692783 2.379772 2.558487 1.755838 0.000000 4.002964 3.078852 3.514413 2.106457 2.150567 2.804991 1.097889 4.371256 4.606132 5.118949 5.976000 2.868925 7.281657 2.448727 3.055209 2.525206 3.737218 0.000000 3.900193 2.575513 4.121660 2.071822 2.149058 3.488716 1.090286 5.335513 4.749212 4.917530 5.336185 2.616165 6.687092 2.425678 2.471073 3.713056 4.287276 1.750815 0.000000 2.370829 3.159369 2.101831 1.013398 2.584947 2.669716 2.095198 3.105185 2.834520 3.788301 4.644096 2.055938 6.085871 3.628465 2.824195 3.019014 3.696145 2.648507 2.937577 0.000000 5.022809 6.389155 2.087433 4.330296 4.556437 3.348035 4.922666 1.090395 2.611547 6.259023 7.285975 5.255126 8.580180 5.424424 4.833195 3.509693 3.777954 5.097292 5.959954 3.348315 0.000000 5.114964 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0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.10849999999994 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;3;4;1;2;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33/rA:33nO0O0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.5836,-.4185,-.7301;1.7002,1.7962,-.1939;-2.7536,-.8455,-.0933;-.3047,.6954,-.3416;-2.3361,1.4665,.8395;-3.3278,.4728,.2212;-1.1655,1.8367,-.0766;-3.6283,-1.5999,-.9868;-2.4455,-1.6175,1.1096;3.0239,-.483,-.7683;3.6209,-.6747,.6203;1.0435,.7928,-.4029;5.1457,-.807,.5641;-2.8918,2.3816,1.0716;-1.9485,1.0915,1.7913;-3.6974,.8985,-.7178;-4.2048,.3641,.8867;-1.5545,2.2473,-1.0193;-.5505,2.6126,.3812;-.7631,-.1781,-.5768;-3.1615,-2.5543,-1.2411;-3.7848,-1.0418,-1.9128;-4.616,-1.8091,-.5372;-3.3421,-1.8091,1.7262;-1.7108,-1.0931,1.7217;-2.0122,-2.5788,.8248;3.4145,.4238,-1.236;3.2413,-1.3388,-1.4111;3.339,.1816,1.2385;3.1777,-1.5677,1.0738;5.6038,.0907,.138;5.5646,-.9506,1.5631;5.4503,-1.6611,-.0496; 1.3736708 0.3206595 0.2871556 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= 418 418 418 418 418 MxSgAt= 33 MxSgA2= 33. 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= 406 RedAO= T EigKep= 1.86D-05 NBF= 406 NBsUse= 406 1.00D-06 EigRej= -1.00D+00 NBFU= 406 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= 417 417 417 417 417 MxSgAt= 33 MxSgA2= 33. 1 -1.15159870e+00 -7.79931145e-01 1.40700143e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 8 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.003080168 -0.012475120 0.000372664 -0.008411089 0.012903778 0.000585760 -0.003801021 -0.000369947 0.000848171 0.003562229 -0.002962061 -0.001449519 0.001994148 0.002927599 -0.002878350 0.003133171 0.005709924 0.002282711 0.003127595 0.006736578 -0.000345046 -0.000021024 -0.004588343 0.006955401 -0.001872528 -0.003559998 -0.007824553 -0.010761298 -0.002582254 0.003310764 0.000327831 0.000904709 -0.003187901 0.006093839 0.000317832 -0.000391990 -0.003583175 -0.000251092 -0.000337288 0.000860522 0.001533964 0.000063311 -0.000297618 -0.001071234 -0.000704312 -0.000284858 0.000009764 0.000939429 0.001957058 -0.000871513 -0.000933558 -0.000439658 -0.000110046 0.001982408 -0.002029673 0.000360747 -0.000227620 -0.000182592 -0.002409991 0.000330721 -0.000769570 -0.001543096 -0.000306273 -0.000403387 0.000897660 0.001415749 0.003047394 0.000226903 -0.001108838 0.003036921 0.000159043 0.000198993 -0.000560577 0.000959977 -0.000693883 -0.000843699 -0.001490532 0.000261816 0.001947981 0.001854960 0.000039727 0.000900992 -0.001112667 0.000187853 0.001643139 0.001483728 0.000560809 0.001471841 -0.001338541 -0.000353844 -0.000526939 0.001679145 0.001542767 -0.001079251 0.000254143 -0.002058135 -0.000316871 -0.002184021 0.000922054 0.012903778 0.003176255 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -615.186245959780 -615.186246623931 -0.000000664152 -615.186246627924 -0.000000003992 -615.186246631603 -0.000000003680 -615.186246632047 -0.000000000443 -615.186246632080 -0.000000000033 -615.186246632069 0.000000000011 -615.186246632 7 6.125058978975e+02 -3.145330638268e+03 1.061986923224e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324261300 LenY= 11324085298 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) PT15430.500S 2022-12-16T13:41:25.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 O O N N C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.090114 -0.348333 -0.122295 -0.352905 -0.411966 -0.201655 -0.295756 -0.322931 -0.360477 -0.103402 -0.071994 0.155167 -0.544505 0.156207 0.149506 0.140055 0.131861 0.143182 0.170684 0.363703 0.135316 0.138240 0.123776 0.127807 0.139249 0.136952 0.158677 0.142302 0.166420 0.137882 0.138007 0.140896 0.130445 -0.00000 -19.14807 -19.08211 -14.32289 -14.32173 -10.30448 -10.21616 -10.20595 -10.20403 -10.19806 -10.19642 -10.17921 -10.16337 -10.16019 -1.09331 -1.00272 -0.93953 -0.91826 -0.79373 -0.77881 -0.71906 -0.71457 -0.68345 -0.63680 -0.60456 -0.58394 -0.57764 -0.53935 -0.50306 -0.48811 -0.47992 -0.47072 -0.46039 -0.45583 -0.44794 -0.43357 -0.42460 -0.41131 -0.40711 -0.39941 -0.39379 -0.38140 -0.37395 -0.37017 -0.35586 -0.35347 -0.35102 -0.34744 -0.33012 -0.28830 -0.27266 -0.24982 -0.23738 -0.00433 0.01002 0.01162 0.01578 0.02179 0.03281 0.03740 0.04041 0.04330 0.04542 0.04666 0.05366 0.05926 0.06485 0.06697 0.07376 0.07706 0.08052 0.08130 0.08486 0.08885 0.09351 0.10359 0.10920 0.11082 0.11641 0.12086 0.12511 0.12876 0.13250 0.14220 0.14558 0.15233 0.15404 0.16039 0.16771 0.17434 0.17516 0.17958 0.18347 0.18726 0.19408 0.19797 0.20123 0.20610 0.21368 0.21575 0.21829 0.22268 0.22733 0.23065 0.23450 0.23730 0.23881 0.24203 0.24874 0.25174 0.25480 0.25951 0.26467 0.26587 0.27062 0.27479 0.28041 0.28117 0.28805 0.29451 0.29868 0.30722 0.31147 0.31819 0.32605 0.33159 0.34135 0.34293 0.35251 0.35485 0.36957 0.37729 0.39296 0.39757 0.41196 0.41298 0.42250 0.43685 0.44519 0.44673 0.45333 0.46479 0.48228 0.49178 0.49839 0.51098 0.51424 0.52544 0.54209 0.54482 0.55265 0.56165 0.56942 0.57704 0.58946 0.59618 0.60355 0.61657 0.62661 0.62973 0.63555 0.64248 0.64595 0.65463 0.65944 0.66265 0.67433 0.67643 0.68745 0.69268 0.70282 0.71927 0.72141 0.72488 0.72905 0.73080 0.73364 0.74663 0.75167 0.76216 0.76547 0.77942 0.78225 0.79292 0.80488 0.84252 0.86823 0.87052 0.88752 0.92042 0.93444 0.95175 0.95342 0.95800 0.98265 0.98752 1.00733 1.03020 1.05712 1.06792 1.07610 1.10042 1.12307 1.13341 1.15095 1.15881 1.17989 1.19159 1.19687 1.22400 1.24310 1.25314 1.26486 1.28069 1.28420 1.33320 1.34301 1.35477 1.38859 1.39578 1.42338 1.43279 1.44080 1.45137 1.46370 1.47050 1.47956 1.49560 1.50230 1.53186 1.53757 1.53998 1.55178 1.55483 1.56412 1.56882 1.57673 1.58017 1.59479 1.60096 1.60925 1.61269 1.61745 1.61954 1.63023 1.65456 1.66789 1.68105 1.68541 1.69119 1.69489 1.70029 1.70905 1.71763 1.73716 1.73902 1.75230 1.76144 1.77330 1.77715 1.78178 1.80446 1.81092 1.82732 1.84521 1.86517 1.87146 1.87729 1.90282 1.90852 1.95252 1.96667 1.97478 1.99623 2.02280 2.03524 2.04466 2.06254 2.07494 2.10767 2.11700 2.12599 2.13539 2.15420 2.16506 2.17924 2.18204 2.19100 2.19881 2.24135 2.27203 2.28371 2.31351 2.32553 2.34407 2.36252 2.38788 2.41729 2.42123 2.42424 2.45136 2.45254 2.46156 2.48674 2.48908 2.49631 2.51293 2.52065 2.52631 2.54441 2.55383 2.57123 2.58769 2.59686 2.59910 2.60404 2.62235 2.62666 2.64020 2.64612 2.65491 2.66153 2.66633 2.68761 2.70080 2.70947 2.73612 2.73856 2.74986 2.75745 2.76392 2.78383 2.79169 2.80386 2.81435 2.83774 2.85125 2.87430 2.87980 2.89057 2.91163 2.91328 2.95762 2.97135 2.99401 3.00202 3.05645 3.06685 3.08085 3.08874 3.12435 3.14507 3.19663 3.21069 3.35641 3.36174 3.38915 3.41236 3.43086 3.53082 3.61370 3.63392 3.67662 3.70854 3.75342 3.76340 3.78712 3.79045 3.80223 3.80950 3.81668 3.82943 3.83883 3.85923 3.86702 3.92221 4.00496 4.01832 4.09312 4.14046 4.16692 4.23881 4.30824 4.35361 4.84936 4.85639 4.86039 4.95692 5.06445 5.09547 5.23755 5.43149 5.72382 5.88572 23.82896 23.85050 23.88722 23.89638 23.90933 23.92650 23.93045 23.95517 23.97572 35.51528 35.63694 49.93698 50.05007 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 O O N N C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.102658 -0.348996 -0.106041 -0.364328 -0.348939 -0.244653 -0.299015 -0.301419 -0.389974 -0.108596 -0.070487 0.141640 -0.549872 0.154364 0.152726 0.141702 0.133735 0.142138 0.182818 0.351061 0.136272 0.137600 0.121662 0.130901 0.145580 0.138100 0.163875 0.144798 0.164495 0.138488 0.139545 0.141426 0.132055 -0.00000 -1.11688954e+00 -7.98824880e-01 1.31577981e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.8388 -2.0304 0.3344 3.5062 -75.3435 -85.2539 -81.8228 -6.1707 0.2870 0.4605 5.4632 -4.4471 -1.0161 -6.1707 0.2870 0.4605 6.9130 -9.3755 -5.0472 -16.8538 -9.8603 -7.7753 1.8026 1.2708 -1.0730 -0.1426 -4315.6159 -873.1175 -377.4835 -13.2943 3.4936 -23.5109 12.6865 5.9488 0.1431 -875.5942 -770.1413 -206.4337 6.7181 -0.6607 1.3309 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -615.1862466 4.38E-9 5.77E-6 4.1607852,-3.4641208,-0.6966645,4.3855303,1.0186034,-0.2029833 C01 [X(C9H20N2O2)] 1.1087295 -0.8137445 -0.106841 -0.000006395 -0.000003569 0.000008506 -0.000009093 0.000020751 -0.000001311 -0.000001638 0.000003901 -0.000000516 -0.000018122 -0.000003032 -0.000001492 -0.000004792 0.000003416 -0.000006681 0.000005962 -0.000006008 0.000007393 0.000002559 0.000005807 0.000001456 -0.000001210 -0.000000501 0.000003984 0.000000140 0.000000686 -0.000000141 0.000005823 0.000003594 0.000009929 -0.000002535 0.000002006 -0.000017847 0.000033491 -0.000016481 -0.000004907 -0.000002668 -0.000000561 0.000001888 0.000000474 -0.000002578 0.000001865 -0.000000653 -0.000003080 0.000000161 -0.000000492 -0.000000258 -0.000000985 -0.000002999 -0.000000294 -0.000001228 -0.000000076 -0.000001031 -0.000001636 -0.000000039 -0.000001316 -0.000000170 0.000000098 0.000001347 0.000001486 -0.000000839 0.000000704 0.000000191 0.000000395 0.000000658 -0.000000762 0.000000500 -0.000001091 0.000000825 0.000000503 -0.000000919 0.000000618 0.000000558 0.000002266 0.000000771 0.000001280 -0.000000291 0.000001491 -0.000002030 -0.000000987 -0.000001368 0.000001166 -0.000000941 -0.000005224 -0.000001455 -0.000001833 0.000003719 -0.000000842 -0.000001323 0.000002431 0.000001586 0.000000607 -0.000001248 0.000000264 -0.000000023 -0.000000666 0.000001080 0.000000374 -0.000000531 168.10849999999994 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;3;4;1;2;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33/rA:33nO0O0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6756,-.4517,.6705;-1.7033,1.8035,.3244;2.6915,-.9366,.3674;.2601,.6412,.5431;2.4003,1.4576,-.3891;3.3158,.3882,.2205;1.162,1.7781,.4539;3.4712,-1.7885,1.2614;2.4741,-1.5933,-.9208;-3.1148,-.4811,.581;-3.5929,-.536,-.8647;-1.0863,.7687,.4986;-5.119,-.6323,-.9495;2.9912,2.3743,-.4916;2.0894,1.1768,-1.3997;3.6107,.7211,1.2213;4.2448,.3143,-.3755;1.4758,2.095,1.4587;.6038,2.6067,.0162;.6797,-.2611,.738;2.9661,-2.7486,1.3898;3.5575,-1.3169,2.2431;4.4899,-1.9841,.8802;3.417,-1.7545,-1.474;1.8053,-.9986,-1.544;1.9997,-2.5638,-.7598;-3.5271,.3919,1.0923;-3.4032,-1.3832,1.1248;-3.2423,.3628,-1.3786;-3.1291,-1.3978,-1.3563;-5.5952,.237,-.4859;-5.4526,-.6777,-1.9891;-5.4918,-1.5279,-.4417; Gaussian 16 GINC-FUENTIDUENYA APULGAR Optimization propamocarb CONF66 gas EM64L-G16RevC.01 93 C1[X(C9H20N2O2)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.10849999999994 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;3;4;1;2;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33/rA:33nO0O0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6756,-.4517,.6705;-1.7033,1.8035,.3244;2.6915,-.9366,.3674;.2601,.6412,.5431;2.4003,1.4576,-.3891;3.3158,.3882,.2205;1.162,1.7781,.4539;3.4712,-1.7885,1.2614;2.4741,-1.5933,-.9208;-3.1148,-.4811,.581;-3.5929,-.536,-.8647;-1.0863,.7687,.4986;-5.119,-.6323,-.9495;2.9912,2.3743,-.4916;2.0894,1.1768,-1.3997;3.6107,.7211,1.2213;4.2448,.3143,-.3755;1.4758,2.095,1.4587;.6038,2.6067,.0162;.6797,-.2611,.738;2.9661,-2.7486,1.3898;3.5575,-1.3169,2.2431;4.4899,-1.9841,.8802;3.417,-1.7545,-1.474;1.8053,-.9986,-1.544;1.9997,-2.5638,-.7598;-3.5271,.3919,1.0923;-3.4032,-1.3832,1.1248;-3.2423,.3628,-1.3786;-3.1291,-1.3978,-1.3563;-5.5952,.237,-.4859;-5.4526,-.6777,-1.9891;-5.4918,-1.5279,-.4417; Optimization propamocarb CONF66 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/apulgar/almacen/pesticidas/F2-F4/propamocarb/gaussian/gas/CONF66/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 2 3 3 3 4 4 4 5 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 13 13 13 10 12 12 6 8 9 7 12 20 6 7 14 15 16 17 18 19 21 22 23 24 25 26 11 27 28 13 29 30 31 32 33 1.4423 1.3661 1.2173 1.4719 1.4604 1.4622 1.4539 1.3532 1.014 1.534 1.5319 1.0955 1.094 1.0951 1.1063 1.0994 1.0908 1.0924 1.0925 1.1052 1.1049 1.0906 1.0922 1.5236 1.0926 1.0921 1.5315 1.0931 1.0952 1.0943 1.0927 1.095 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 10 6 6 8 7 7 12 6 6 6 7 7 14 3 3 3 5 5 16 4 4 4 5 5 18 3 3 3 21 21 22 3 3 3 24 24 25 1 1 1 11 11 27 10 10 10 13 13 29 1 1 2 11 11 11 31 31 32 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 12 8 9 9 12 20 20 7 14 15 14 15 15 5 16 17 16 17 17 5 18 19 18 19 19 21 22 23 22 23 23 24 25 26 25 26 26 11 27 28 27 28 28 13 29 30 29 30 30 2 4 4 31 32 33 32 33 33 116.1594 111.0804 112.2962 110.9026 122.79 116.8 120.1258 114.1777 107.3731 110.9615 108.2083 109.4102 106.3595 114.4575 107.2565 110.4719 108.1758 109.4916 106.649 111.8164 110.2703 107.5259 109.4248 110.5954 107.0862 109.7407 109.9078 112.5913 108.0756 108.1307 108.2721 112.3116 110.468 109.4971 108.4722 108.3529 107.6026 111.8856 109.3432 104.4452 110.7599 111.0912 109.1051 111.5625 108.4055 108.7449 110.1955 110.3457 107.4713 123.9722 109.9315 126.0949 111.1167 111.0699 111.4057 107.6529 107.7662 107.6541 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 12 12 12 10 10 8 8 8 9 9 9 6 6 6 9 9 9 6 6 6 8 8 8 12 12 12 20 20 20 7 7 20 20 7 7 7 14 14 14 15 15 15 6 6 6 14 14 14 15 15 15 1 1 1 27 27 27 28 28 28 10 10 10 29 29 29 30 30 30 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 10 10 10 12 12 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 7 7 7 7 7 7 12 12 12 12 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 11 27 28 2 4 5 16 17 5 16 17 21 22 23 21 22 23 24 25 26 24 25 26 5 18 19 5 18 19 1 2 1 2 3 16 17 3 16 17 3 16 17 4 18 19 4 18 19 4 18 19 13 29 30 13 29 30 13 29 30 31 32 33 31 32 33 31 32 33 81.9831 -41.0997 -157.7558 2.5121 -177.076 -164.7794 -44.7714 71.0906 70.3774 -169.6146 -53.7526 177.4924 58.7709 -62.0165 -56.8831 -175.6046 63.608 60.2613 -60.986 -179.3179 -64.6798 174.0729 55.741 -140.7825 97.2313 -19.1975 45.3422 -76.6441 166.9272 -177.018 3.4048 -3.3394 177.0834 62.8451 -56.6491 -172.5041 -177.1979 63.3079 -52.5471 -61.3554 179.1504 63.2954 -65.4828 56.9875 174.7193 175.0296 -62.5001 55.2317 59.544 -177.9857 -60.2539 177.3729 -61.1128 55.4425 -60.3504 61.1639 177.7192 61.0733 -177.4124 -60.8571 60.5541 -179.6337 -59.6267 -59.9166 59.8957 179.9027 -178.4442 -58.6319 61.3751 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00016 0.00212 0.00220 0.00294 0.00327 0.00467 0.00505 0.00588 0.00612 0.01146 0.01826 0.01890 0.02515 0.03608 0.03823 0.03877 0.03911 0.04493 0.04557 0.04593 0.04597 0.04647 0.04813 0.05613 0.06058 0.06165 0.06191 0.06232 0.06279 0.06838 0.07296 0.08076 0.08367 0.08784 0.09934 0.10475 0.10742 0.11805 0.12124 0.12464 0.12706 0.13263 0.13624 0.14362 0.14475 0.16081 0.16090 0.16266 0.16665 0.17069 0.17738 0.19335 0.19478 0.20250 0.21556 0.22502 0.23649 0.23766 0.24935 0.25946 0.27650 0.28251 0.29828 0.30009 0.30076 0.30292 0.30679 0.31176 0.32354 0.32616 0.32734 0.32902 0.33097 0.33236 0.33253 0.33394 0.33465 0.33569 0.33636 0.33654 0.33765 0.34079 0.34143 0.34898 0.35464 0.35908 0.36271 0.36680 0.44583 0.47344 0.49134 0.51278 0.81487 Angle between quadratic step and forces= 81.61 degrees. 1 2 0.00052772 0.00000019 0.00000007 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 2.72550 2.58148 2.30027 2.78149 2.75979 2.76312 2.74743 2.55709 1.91622 2.89885 2.89491 2.07010 2.06740 2.06953 2.09054 2.07751 2.06125 2.06443 2.06446 2.08845 2.08800 2.06092 2.06397 2.87928 2.06464 2.06381 2.89408 2.06570 2.06959 2.06786 2.06493 2.06921 2.02736 1.93872 1.95994 1.93562 2.14309 2.03855 2.09659 1.99278 1.87401 1.93664 1.88859 1.90957 1.85632 1.99766 1.87198 1.92810 1.88802 1.91099 1.86138 1.95156 1.92458 1.87668 1.90982 1.93025 1.86901 1.91534 1.91825 1.96509 1.88627 1.88724 1.88970 1.96021 1.92803 1.91108 1.89320 1.89111 1.87802 1.95277 1.90840 1.82291 1.93313 1.93891 1.90424 1.94713 1.89203 1.89796 1.92327 1.92590 1.87573 2.16372 1.91867 2.20077 1.93935 1.93853 1.94440 1.87890 1.88087 1.87892 1.43087 -0.71733 -2.75336 0.04384 -3.09056 -2.87594 -0.78141 1.24077 1.22832 -2.96033 -0.93816 3.09783 1.02575 -1.08239 -0.99280 -3.06488 1.11017 1.05176 -1.06441 -3.12969 -1.12888 3.03815 0.97286 -2.45712 1.69701 -0.33506 0.79137 -1.33769 2.91343 -3.08955 0.05942 -0.05828 3.09069 1.09685 -0.98871 -3.01077 -3.09269 1.10493 -0.91712 -1.07085 3.12676 1.10471 -1.14289 0.99462 3.04943 3.05484 -1.09083 0.96397 1.03924 -3.10644 -1.05163 3.09574 -1.06662 0.96765 -1.05331 1.06751 3.10178 1.06593 -3.09643 -1.06216 1.05687 -3.13520 -1.04068 -1.04574 1.04538 3.13989 -3.11444 -1.02332 1.07120 0.00000 0.00001 0.00002 -0.00001 0.00000 -0.00000 0.00000 -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 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00000 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 0.00001 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 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-0.00013 -0.00016 -0.00012 -0.00001 -0.00002 0.00003 0.00006 0.00005 0.00010 0.00004 0.00002 0.00007 0.00005 0.00005 0.00005 0.00007 0.00007 0.00007 0.00000 -0.00000 0.00000 -0.00002 0.00002 0.00003 -0.00002 0.00000 -0.00000 0.00001 -0.00005 -0.00001 0.00003 0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00005 0.00000 -0.00001 0.00000 -0.00002 -0.00000 -0.00000 0.00000 -0.00000 0.00002 0.00002 -0.00003 0.00000 0.00003 0.00000 0.00002 -0.00002 -0.00002 -0.00001 0.00002 -0.00000 0.00003 -0.00003 0.00002 0.00000 0.00001 -0.00002 0.00002 0.00001 -0.00003 -0.00002 0.00000 0.00002 0.00003 -0.00001 -0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00002 0.00006 0.00002 -0.00003 -0.00001 -0.00006 0.00002 -0.00005 0.00000 -0.00002 0.00001 0.00001 0.00005 -0.00001 0.00000 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00037 -0.00042 -0.00043 0.00016 0.00010 0.00001 0.00002 0.00006 0.00001 0.00002 0.00006 -0.00011 -0.00011 -0.00011 -0.00012 -0.00013 -0.00013 0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00080 0.00081 0.00081 0.00023 0.00024 0.00024 -0.00025 -0.00031 0.00033 0.00027 -0.00008 -0.00009 -0.00011 -0.00008 -0.00009 -0.00011 -0.00005 -0.00007 -0.00009 -0.00011 -0.00014 -0.00009 -0.00009 -0.00012 -0.00007 -0.00013 -0.00016 -0.00012 -0.00001 -0.00002 0.00003 0.00006 0.00005 0.00010 0.00004 0.00002 0.00007 0.00005 0.00005 0.00005 0.00007 0.00007 0.00007 0.00000 -0.00000 0.00000 2.72549 2.58150 2.30030 2.78147 2.75979 2.76312 2.74744 2.55704 1.91621 2.89888 2.89492 2.07010 2.06740 2.06952 2.09053 2.07750 2.06124 2.06443 2.06446 2.08845 2.08800 2.06092 2.06397 2.87933 2.06464 2.06380 2.89409 2.06568 2.06959 2.06786 2.06493 2.06921 2.02738 1.93874 1.95991 1.93562 2.14312 2.03855 2.09661 1.99276 1.87400 1.93664 1.88861 1.90956 1.85635 1.99763 1.87200 1.92810 1.88803 1.91097 1.86140 1.95157 1.92455 1.87666 1.90983 1.93027 1.86903 1.91533 1.91825 1.96509 1.88629 1.88724 1.88970 1.96020 1.92802 1.91109 1.89320 1.89111 1.87804 1.95284 1.90842 1.82288 1.93312 1.93884 1.90426 1.94708 1.89203 1.89794 1.92329 1.92590 1.87578 2.16371 1.91867 2.20078 1.93934 1.93854 1.94439 1.87890 1.88089 1.87892 1.43050 -0.71775 -2.75379 0.04401 -3.09046 -2.87593 -0.78139 1.24083 1.22833 -2.96031 -0.93810 3.09772 1.02563 -1.08250 -0.99292 -3.06501 1.11004 1.05177 -1.06439 -3.12969 -1.12888 3.03815 0.97285 -2.45632 1.69781 -0.33425 0.79160 -1.33745 2.91367 -3.08980 0.05911 -0.05795 3.09096 1.09678 -0.98881 -3.01088 -3.09276 1.10484 -0.91723 -1.07091 3.12670 1.10463 -1.14300 0.99448 3.04933 3.05475 -1.09095 0.96390 1.03910 -3.10660 -1.05175 3.09574 -1.06664 0.96769 -1.05325 1.06756 3.10188 1.06597 -3.09641 -1.06208 1.05692 -3.13515 -1.04063 -1.04567 1.04544 3.13997 -3.11444 -1.02332 1.07120 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000003 0.001751 0.000528 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.394827e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 2 3 3 3 4 4 4 5 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 13 13 13 10 12 12 6 8 9 7 12 20 6 7 14 15 16 17 18 19 21 22 23 24 25 26 11 27 28 13 29 30 31 32 33 1.4423 1.3661 1.2173 1.4719 1.4604 1.4622 1.4539 1.3532 1.014 1.534 1.5319 1.0955 1.094 1.0951 1.1063 1.0994 1.0908 1.0924 1.0925 1.1052 1.1049 1.0906 1.0922 1.5236 1.0926 1.0921 1.5315 1.0931 1.0952 1.0943 1.0927 1.095 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 10 6 6 8 7 7 12 6 6 6 7 7 14 3 3 3 5 5 16 4 4 4 5 5 18 3 3 3 21 21 22 3 3 3 24 24 25 1 1 1 11 11 27 10 10 10 13 13 29 1 1 2 11 11 11 31 31 32 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 12 8 9 9 12 20 20 7 14 15 14 15 15 5 16 17 16 17 17 5 18 19 18 19 19 21 22 23 22 23 23 24 25 26 25 26 26 11 27 28 27 28 28 13 29 30 29 30 30 2 4 4 31 32 33 32 33 33 116.1594 111.0804 112.2962 110.9026 122.79 116.8 120.1258 114.1777 107.3731 110.9615 108.2083 109.4102 106.3595 114.4575 107.2565 110.4719 108.1758 109.4916 106.649 111.8164 110.2703 107.5259 109.4248 110.5954 107.0862 109.7407 109.9078 112.5913 108.0756 108.1307 108.2721 112.3116 110.468 109.4971 108.4722 108.3529 107.6026 111.8856 109.3432 104.4452 110.7599 111.0912 109.1051 111.5625 108.4055 108.7449 110.1955 110.3457 107.4713 123.9722 109.9315 126.0949 111.1167 111.0699 111.4057 107.6529 107.7662 107.6541 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 12 12 12 10 10 8 8 8 9 9 9 6 6 6 9 9 9 6 6 6 8 8 8 12 12 12 20 20 20 7 7 20 20 7 7 7 14 14 14 15 15 15 6 6 6 14 14 14 15 15 15 1 1 1 27 27 27 28 28 28 10 10 10 29 29 29 30 30 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 10 10 10 12 12 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 7 7 7 7 7 7 12 12 12 12 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 11 27 28 2 4 5 16 17 5 16 17 21 22 23 21 22 23 24 25 26 24 25 26 5 18 19 5 18 19 1 2 1 2 3 16 17 3 16 17 3 16 17 4 18 19 4 18 19 4 18 19 13 29 30 13 29 30 13 29 30 31 32 33 31 32 33 31 32 81.9831 -41.0997 -157.7558 2.5121 -177.076 -164.7794 -44.7714 71.0906 70.3774 -169.6146 -53.7526 177.4924 58.7709 -62.0165 -56.8831 -175.6046 63.608 60.2613 -60.986 -179.3179 -64.6798 174.0729 55.741 -140.7825 97.2313 -19.1975 45.3422 -76.6441 166.9272 -177.018 3.4048 -3.3394 177.0834 62.8451 -56.6491 -172.5041 -177.1979 63.3079 -52.5471 -61.3554 179.1504 63.2954 -65.4828 56.9875 174.7193 175.0296 -62.5001 55.2317 59.544 -177.9857 -60.2539 177.3729 -61.1128 55.4425 -60.3504 61.1639 177.7192 61.0733 -177.4124 -60.8571 60.5541 -179.6337 -59.6267 -59.9166 59.8957 179.9027 -178.4442 -58.6319 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 419 A 406 A 406 628 419 52 52 855.6805286226 33 33 33 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 -0.0289581085 0.000000 2.281703 0.000000 4.404416 5.179247 0.000000 2.226528 2.292040 2.903886 0.000000 4.623940 4.179507 2.527705 2.473050 0.000000 5.081494 5.215820 1.471899 3.083079 1.534007 0.000000 3.615294 2.868316 3.117139 1.453879 1.531923 2.573892 0.000000 5.350307 6.368318 1.460419 4.090329 3.795754 2.417774 4.324882 0.000000 4.588648 5.526260 1.462180 3.469616 3.097768 2.436701 3.870108 2.407182 0.000000 1.442275 2.697673 5.828077 3.556786 5.925854 6.499055 4.838459 6.748888 5.893060 0.000000 2.457628 3.233877 6.416590 4.267698 6.333987 7.054198 5.450023 7.482682 6.158706 1.523648 0.000000 1.366059 1.217250 4.147011 1.353153 3.663205 4.427253 2.464881 5.281310 4.502294 2.384010 3.137489 0.000000 3.809736 4.384390 7.926623 5.725746 7.824431 8.576469 6.872419 8.945206 7.653747 2.526281 1.531482 4.508022 0.000000 5.578124 4.798982 3.433606 3.396052 1.095451 2.134647 2.143723 4.542203 4.024104 6.825464 7.208337 4.492733 8.661704 0.000000 4.594868 4.213084 2.819857 2.721728 1.094022 2.179635 2.158151 4.217054 2.837371 5.809941 5.958934 3.722281 7.445591 1.752717 0.000000 5.442768 5.496762 2.078991 3.419508 2.144900 1.095147 2.775271 2.513790 3.352177 6.862038 7.604187 4.752540 9.096802 2.459741 3.064538 0.000000 6.060680 6.171508 2.128217 4.102297 2.170136 1.106266 3.512039 2.774809 2.659241 7.463981 7.898857 5.421394 9.429013 2.414223 2.537416 1.765614 0.000000 4.127714 3.387932 3.443876 2.104727 2.162314 2.798598 1.099371 4.370623 4.501452 5.336674 6.165410 3.040610 7.531855 2.485622 3.064405 2.549907 3.768734 0.000000 3.869999 2.462252 4.127583 2.063647 2.170745 3.509712 1.090764 5.393492 4.692110 4.866307 5.316457 2.543056 6.646321 2.451890 2.501299 3.748193 4.320360 1.761543 0.000000 2.363929 3.179943 2.154369 1.014021 2.680428 2.763767 2.114575 3.224823 2.783259 3.804077 4.571557 2.058301 6.050633 3.714864 2.936770 3.128775 3.779035 2.589319 2.958159 0.000000 5.228659 6.607564 2.098577 4.419340 4.601799 3.365888 4.961991 1.092449 2.629826 6.540122 7.280046 5.439502 8.678746 5.457467 4.894759 3.533110 3.759348 5.068202 6.012169 3.440987 0.000000 5.532385 6.410484 2.100676 4.194933 3.995636 2.656446 4.303307 1.092467 3.355678 6.926831 7.835603 5.381312 9.270579 4.628560 4.652271 2.280458 3.160728 4.073114 5.392390 3.414976 1.768481 0.000000 6.356551 7.280809 2.143420 4.989726 4.221651 2.727911 5.040864 1.105159 2.731269 7.757571 8.394840 6.230403 9.874539 4.808605 4.577238 2.864855 2.630440 5.104795 6.076442 4.184110 1.779389 1.780994 0.000000 5.677136 6.489220 2.141382 4.446761 3.539455 2.733585 4.613049 2.736118 1.104922 6.964746 7.140998 5.526014 8.625365 4.265299 3.218693 3.664735 2.484250 5.214175 5.399428 3.823027 3.064774 3.745334 2.597287 0.000000 4.161635 4.863364 2.107749 3.071225 2.778605 2.705235 3.480674 3.357025 1.090593 5.384226 5.460352 3.956842 6.959373 3.726971 2.198577 3.723396 3.006702 4.323823 4.107970 2.649193 3.607976 4.184933 3.749026 1.781531 0.000000 4.473767 5.827598 2.096880 3.872486 4.058282 3.377521 4.585494 2.617610 1.092205 5.682706 5.949785 4.713050 7.378524 5.043800 3.796001 4.160641 3.670373 5.186662 5.411523 3.047686 2.364126 3.605412 3.037587 1.781497 1.761461 0.000000 2.077910 2.430726 6.400172 3.834912 6.201969 6.898196 4.931175 7.332065 6.633899 1.092559 2.166861 2.540064 2.784269 6.994794 6.194481 7.146566 7.909692 5.297502 4.809082 4.271889 7.218967 7.378112 8.364395 7.707964 6.108814 6.535462 0.000000 2.014628 3.699340 6.157810 4.225644 6.636438 7.007134 5.593232 6.887668 6.226666 1.092119 2.170674 3.223463 2.794790 7.590763 6.564705 7.323383 7.976464 6.001126 5.762257 4.251871 6.519390 7.050267 7.919708 7.307914 5.864993 5.842652 1.779743 0.000000 2.704911 2.710029 6.320399 4.004623 5.832399 6.750273 4.975821 7.527873 6.059165 2.137328 1.093122 2.887336 2.167079 6.609842 5.393560 7.338352 7.554162 5.771584 4.666123 4.500122 7.475932 7.885153 8.390302 6.988406 5.230551 6.035448 2.487397 3.056363 0.000000 2.667515 3.886650 6.087990 4.387703 6.297894 6.871157 5.637073 7.111196 5.623523 2.143220 1.095180 3.508188 2.170521 7.241224 5.819257 7.520563 7.633338 6.428787 5.643949 4.492772 6.820377 7.594278 7.962101 6.556838 4.954054 5.293385 3.058940 2.496215 1.764421 0.000000 4.144253 4.272864 8.412827 5.958732 8.088726 8.940214 6.994117 9.452805 8.285727 2.793984 2.179532 4.645630 1.094264 8.848445 7.795631 9.375369 9.840933 7.565206 6.655430 6.412501 9.258973 9.676493 10.416771 9.282316 7.577143 8.099519 2.606085 3.166147 2.519686 3.084141 0.000000 4.624926 5.056237 8.482129 6.386375 8.293809 9.105074 7.466681 9.562087 8.050588 3.479798 2.177774 5.229212 1.092712 9.102478 7.788982 9.716279 9.880622 8.220542 7.175482 6.724211 9.304852 9.975060 10.430366 8.949494 7.278542 7.784916 3.787664 3.793970 2.518056 2.513474 1.765399 0.000000 4.118096 5.102727 8.244463 6.225673 8.438085 9.037884 7.483605 9.127103 7.980573 2.791388 2.183684 5.056365 1.094977 9.337631 8.106046 9.522563 9.909559 8.079869 7.379726 6.409651 8.739627 9.441558 10.079195 8.971214 7.398788 7.569453 3.146267 2.614837 3.084254 2.536835 1.768504 1.765989 0.000000 C9H20N2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.10849999999994 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;3;4;1;2;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33/rA:33nO0O0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.5836,-.4185,-.7301;1.7002,1.7962,-.1939;-2.7536,-.8455,-.0933;-.3047,.6954,-.3416;-2.3361,1.4665,.8395;-3.3278,.4728,.2212;-1.1655,1.8367,-.0766;-3.6283,-1.5999,-.9868;-2.4455,-1.6175,1.1096;3.0239,-.483,-.7683;3.6209,-.6747,.6203;1.0435,.7928,-.4029;5.1457,-.807,.5641;-2.8918,2.3816,1.0716;-1.9485,1.0915,1.7913;-3.6974,.8985,-.7178;-4.2048,.3641,.8867;-1.5545,2.2473,-1.0193;-.5505,2.6126,.3812;-.7631,-.1781,-.5768;-3.1615,-2.5543,-1.2411;-3.7848,-1.0418,-1.9128;-4.616,-1.8091,-.5372;-3.3421,-1.8091,1.7262;-1.7108,-1.0931,1.7217;-2.0122,-2.5788,.8248;3.4145,.4238,-1.236;3.2413,-1.3388,-1.4111;3.339,.1816,1.2385;3.1777,-1.5677,1.0738;5.6038,.0907,.138;5.5646,-.9506,1.5631;5.4503,-1.6611,-.0496; 1.3736708 0.3206595 0.2871556 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= 406 RedAO= T EigKep= 1.86D-05 NBF= 406 NBsUse= 406 1.00D-06 EigRej= -1.00D+00 NBFU= 406 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= 417 417 417 417 417 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 1 1 -615.186246632112 -615.186246632 1 6.125058976662e+02 -3.145330636440e+03 1.061986921628e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324261300 LenY= 11324085298 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= 33. Will process 34 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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. 10234 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=3450217575. 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= 82621 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 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.84D-14 1.00D-09 XBig12= 9.86D+01 2.61D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.84D-14 1.00D-09 XBig12= 1.16D+01 6.78D-01. 99 vectors produced by pass 2 Test12= 1.84D-14 1.00D-09 XBig12= 1.08D-01 4.41D-02. 99 vectors produced by pass 3 Test12= 1.84D-14 1.00D-09 XBig12= 2.62D-04 1.34D-03. 99 vectors produced by pass 4 Test12= 1.84D-14 1.00D-09 XBig12= 4.40D-07 4.77D-05. 70 vectors produced by pass 5 Test12= 1.84D-14 1.00D-09 XBig12= 5.06D-10 1.50D-06. 12 vectors produced by pass 6 Test12= 1.84D-14 1.00D-09 XBig12= 5.02D-13 6.26D-08. 3 vectors produced by pass 7 Test12= 1.84D-14 1.00D-09 XBig12= 5.08D-16 3.53D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 580 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 135.87 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 163.810 -1.977 130.030 -0.263 1.450 113.757 192.322 2.335 183.035 -1.249 3.355 164.422 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT9899.300S 2022-12-16T14:02:12.000 -19.14807 -19.08211 -14.32289 -14.32173 -10.30448 -10.21616 -10.20595 -10.20403 -10.19806 -10.19642 -10.17921 -10.16337 -10.16019 -1.09331 -1.00272 -0.93953 -0.91826 -0.79373 -0.77881 -0.71906 -0.71457 -0.68345 -0.63680 -0.60456 -0.58394 -0.57764 -0.53935 -0.50306 -0.48811 -0.47992 -0.47072 -0.46039 -0.45583 -0.44794 -0.43357 -0.42460 -0.41131 -0.40711 -0.39941 -0.39379 -0.38140 -0.37395 -0.37017 -0.35586 -0.35347 -0.35102 -0.34744 -0.33012 -0.28830 -0.27266 -0.24982 -0.23738 -0.00433 0.01002 0.01162 0.01578 0.02179 0.03281 0.03740 0.04041 0.04330 0.04542 0.04666 0.05366 0.05926 0.06485 0.06697 0.07376 0.07706 0.08052 0.08130 0.08486 0.08885 0.09351 0.10359 0.10920 0.11082 0.11641 0.12086 0.12511 0.12876 0.13250 0.14220 0.14558 0.15233 0.15404 0.16039 0.16771 0.17434 0.17516 0.17958 0.18347 0.18726 0.19408 0.19797 0.20123 0.20610 0.21368 0.21575 0.21829 0.22268 0.22733 0.23065 0.23450 0.23730 0.23881 0.24203 0.24874 0.25174 0.25480 0.25951 0.26467 0.26587 0.27062 0.27479 0.28041 0.28117 0.28805 0.29451 0.29868 0.30722 0.31147 0.31819 0.32605 0.33159 0.34135 0.34293 0.35251 0.35485 0.36957 0.37729 0.39296 0.39757 0.41196 0.41298 0.42250 0.43685 0.44519 0.44673 0.45333 0.46479 0.48228 0.49178 0.49839 0.51098 0.51424 0.52544 0.54209 0.54482 0.55265 0.56165 0.56942 0.57704 0.58946 0.59618 0.60355 0.61657 0.62661 0.62973 0.63555 0.64248 0.64595 0.65463 0.65944 0.66265 0.67433 0.67643 0.68745 0.69268 0.70282 0.71927 0.72141 0.72488 0.72905 0.73080 0.73364 0.74663 0.75167 0.76216 0.76547 0.77942 0.78225 0.79292 0.80488 0.84252 0.86823 0.87052 0.88752 0.92042 0.93444 0.95175 0.95342 0.95800 0.98265 0.98752 1.00733 1.03020 1.05712 1.06792 1.07610 1.10042 1.12307 1.13341 1.15095 1.15881 1.17989 1.19159 1.19687 1.22400 1.24310 1.25314 1.26486 1.28069 1.28420 1.33320 1.34301 1.35477 1.38859 1.39578 1.42338 1.43279 1.44080 1.45137 1.46370 1.47050 1.47956 1.49560 1.50230 1.53186 1.53757 1.53998 1.55178 1.55483 1.56412 1.56882 1.57673 1.58017 1.59479 1.60096 1.60925 1.61269 1.61745 1.61954 1.63023 1.65456 1.66789 1.68105 1.68541 1.69119 1.69489 1.70029 1.70905 1.71763 1.73716 1.73902 1.75230 1.76144 1.77330 1.77715 1.78178 1.80446 1.81092 1.82732 1.84521 1.86517 1.87146 1.87729 1.90282 1.90852 1.95252 1.96667 1.97478 1.99623 2.02280 2.03524 2.04466 2.06254 2.07494 2.10767 2.11700 2.12599 2.13539 2.15420 2.16506 2.17924 2.18204 2.19100 2.19881 2.24135 2.27203 2.28371 2.31351 2.32553 2.34407 2.36252 2.38788 2.41729 2.42123 2.42424 2.45136 2.45254 2.46156 2.48674 2.48908 2.49631 2.51293 2.52065 2.52631 2.54441 2.55383 2.57123 2.58769 2.59686 2.59910 2.60404 2.62235 2.62666 2.64020 2.64612 2.65491 2.66153 2.66633 2.68761 2.70080 2.70947 2.73612 2.73856 2.74986 2.75745 2.76392 2.78383 2.79169 2.80386 2.81435 2.83774 2.85125 2.87430 2.87980 2.89057 2.91163 2.91328 2.95762 2.97135 2.99401 3.00202 3.05645 3.06685 3.08085 3.08874 3.12435 3.14507 3.19663 3.21069 3.35641 3.36174 3.38915 3.41236 3.43086 3.53082 3.61370 3.63392 3.67662 3.70854 3.75342 3.76340 3.78712 3.79045 3.80223 3.80950 3.81668 3.82943 3.83883 3.85923 3.86702 3.92221 4.00496 4.01832 4.09312 4.14046 4.16692 4.23881 4.30824 4.35361 4.84936 4.85639 4.86039 4.95692 5.06445 5.09547 5.23755 5.43149 5.72382 5.88572 23.82896 23.85050 23.88722 23.89638 23.90933 23.92650 23.93045 23.95517 23.97572 35.51528 35.63694 49.93698 50.05007 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 O O N N C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.102658 -0.348995 -0.106042 -0.364328 -0.348939 -0.244653 -0.299015 -0.301419 -0.389974 -0.108596 -0.070487 0.141639 -0.549872 0.154364 0.152726 0.141702 0.133735 0.142138 0.182818 0.351061 0.136272 0.137600 0.121662 0.130901 0.145580 0.138100 0.163875 0.144798 0.164495 0.138488 0.139545 0.141426 0.132055 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O N N C C C C C C C C C -0.102658 -0.348995 -0.106042 -0.013267 -0.041850 0.030784 0.025940 0.094115 0.024607 0.200077 0.232496 0.141639 -0.136846 0.00000 -1.11688856e+00 -7.98823769e-01 1.31577139e-01 1.63809986e+02 -1.97682015e+00 1.30030490e+02 -2.63499316e-01 1.44997810e+00 1.13757052e+02 -4.0611 -0.0009 -0.0005 -0.0004 2.8546 5.1864 9.0504 40.9430 54.1168 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 8.8329 40.9410 54.1164 68.5384 79.1167 88.9885 102.2864 135.3294 198.9769 238.3273 244.3546 245.1554 281.5137 286.5719 319.0620 341.6442 385.2481 410.4040 416.5679 455.1182 531.2698 568.3438 691.2713 701.7026 773.1052 778.1629 789.8460 875.9616 879.5610 901.9676 916.1166 929.6027 975.8024 1010.0041 1037.9172 1054.5108 1063.8532 1084.7186 1104.1119 1120.4507 1134.1316 1159.4220 1183.1569 1196.5508 1196.8390 1246.6496 1275.9194 1280.9478 1293.9134 1303.1519 1332.2860 1337.1822 1343.8181 1379.3481 1404.0383 1414.1816 1415.8849 1425.3081 1444.4623 1471.6762 1480.5634 1489.5168 1491.0245 1494.8111 1497.9649 1502.7491 1503.3430 1507.2997 1509.6634 1512.8300 1516.5633 1552.8351 1765.8370 2904.8634 2918.6233 2928.3733 2978.1928 3017.4643 3028.2613 3030.7582 3037.2738 3050.2295 3056.5586 3063.3807 3067.8092 3071.9769 3082.3840 3090.3705 3098.3567 3099.1071 3105.8681 3112.0385 3528.7000 3.3369 3.2935 3.8119 2.7751 2.9100 3.6493 2.8505 2.9355 3.3297 1.2145 1.3697 1.1413 1.9011 2.9099 2.2288 3.4355 3.2611 2.6845 1.9614 2.3562 2.0631 4.0451 1.5875 2.1451 1.3839 1.9934 5.1057 2.4853 1.8096 1.7833 1.3266 1.7766 3.8856 2.4115 3.0579 2.1863 2.4551 2.2354 1.7535 1.3129 2.1529 3.5358 1.5208 1.7577 1.8187 1.7183 1.5825 1.8739 1.2194 1.6532 1.2478 1.2681 1.1286 1.3610 1.3754 1.3520 1.2473 1.3291 1.1525 1.1792 1.0718 1.0457 1.0921 1.0781 1.0466 1.0386 1.0905 1.0549 1.0873 1.0579 1.0745 1.9059 10.1432 1.0723 1.0604 1.0615 1.0736 1.0364 1.0635 1.0632 1.0873 1.0587 1.0711 1.0970 1.0804 1.0919 1.1029 1.1001 1.1024 1.0912 1.1090 1.1014 1.0791 0.0002 0.0033 0.0066 0.0077 0.0107 0.0170 0.0176 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6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.10849999999994 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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 propamocarb CONF66 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 419 A 406 A 406 628 419 52 52 855.6805286226 33 33 33 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 -0.0289581085 0.000000 2.281703 0.000000 4.404416 5.179247 0.000000 2.226528 2.292040 2.903886 0.000000 4.623940 4.179507 2.527705 2.473050 0.000000 5.081494 5.215820 1.471899 3.083079 1.534007 0.000000 3.615294 2.868316 3.117139 1.453879 1.531923 2.573892 0.000000 5.350307 6.368318 1.460419 4.090329 3.795754 2.417774 4.324882 0.000000 4.588648 5.526260 1.462180 3.469616 3.097768 2.436701 3.870108 2.407182 0.000000 1.442275 2.697673 5.828077 3.556786 5.925854 6.499055 4.838459 6.748888 5.893060 0.000000 2.457628 3.233877 6.416590 4.267698 6.333987 7.054198 5.450023 7.482682 6.158706 1.523648 0.000000 1.366059 1.217250 4.147011 1.353153 3.663205 4.427253 2.464881 5.281310 4.502294 2.384010 3.137489 0.000000 3.809736 4.384390 7.926623 5.725746 7.824431 8.576469 6.872419 8.945206 7.653747 2.526281 1.531482 4.508022 0.000000 5.578124 4.798982 3.433606 3.396052 1.095451 2.134647 2.143723 4.542203 4.024104 6.825464 7.208337 4.492733 8.661704 0.000000 4.594868 4.213084 2.819857 2.721728 1.094022 2.179635 2.158151 4.217054 2.837371 5.809941 5.958934 3.722281 7.445591 1.752717 0.000000 5.442768 5.496762 2.078991 3.419508 2.144900 1.095147 2.775271 2.513790 3.352177 6.862038 7.604187 4.752540 9.096802 2.459741 3.064538 0.000000 6.060680 6.171508 2.128217 4.102297 2.170136 1.106266 3.512039 2.774809 2.659241 7.463981 7.898857 5.421394 9.429013 2.414223 2.537416 1.765614 0.000000 4.127714 3.387932 3.443876 2.104727 2.162314 2.798598 1.099371 4.370623 4.501452 5.336674 6.165410 3.040610 7.531855 2.485622 3.064405 2.549907 3.768734 0.000000 3.869999 2.462252 4.127583 2.063647 2.170745 3.509712 1.090764 5.393492 4.692110 4.866307 5.316457 2.543056 6.646321 2.451890 2.501299 3.748193 4.320360 1.761543 0.000000 2.363929 3.179943 2.154369 1.014021 2.680428 2.763767 2.114575 3.224823 2.783259 3.804077 4.571557 2.058301 6.050633 3.714864 2.936770 3.128775 3.779035 2.589319 2.958159 0.000000 5.228659 6.607564 2.098577 4.419340 4.601799 3.365888 4.961991 1.092449 2.629826 6.540122 7.280046 5.439502 8.678746 5.457467 4.894759 3.533110 3.759348 5.068202 6.012169 3.440987 0.000000 5.532385 6.410484 2.100676 4.194933 3.995636 2.656446 4.303307 1.092467 3.355678 6.926831 7.835603 5.381312 9.270579 4.628560 4.652271 2.280458 3.160728 4.073114 5.392390 3.414976 1.768481 0.000000 6.356551 7.280809 2.143420 4.989726 4.221651 2.727911 5.040864 1.105159 2.731269 7.757571 8.394840 6.230403 9.874539 4.808605 4.577238 2.864855 2.630440 5.104795 6.076442 4.184110 1.779389 1.780994 0.000000 5.677136 6.489220 2.141382 4.446761 3.539455 2.733585 4.613049 2.736118 1.104922 6.964746 7.140998 5.526014 8.625365 4.265299 3.218693 3.664735 2.484250 5.214175 5.399428 3.823027 3.064774 3.745334 2.597287 0.000000 4.161635 4.863364 2.107749 3.071225 2.778605 2.705235 3.480674 3.357025 1.090593 5.384226 5.460352 3.956842 6.959373 3.726971 2.198577 3.723396 3.006702 4.323823 4.107970 2.649193 3.607976 4.184933 3.749026 1.781531 0.000000 4.473767 5.827598 2.096880 3.872486 4.058282 3.377521 4.585494 2.617610 1.092205 5.682706 5.949785 4.713050 7.378524 5.043800 3.796001 4.160641 3.670373 5.186662 5.411523 3.047686 2.364126 3.605412 3.037587 1.781497 1.761461 0.000000 2.077910 2.430726 6.400172 3.834912 6.201969 6.898196 4.931175 7.332065 6.633899 1.092559 2.166861 2.540064 2.784269 6.994794 6.194481 7.146566 7.909692 5.297502 4.809082 4.271889 7.218967 7.378112 8.364395 7.707964 6.108814 6.535462 0.000000 2.014628 3.699340 6.157810 4.225644 6.636438 7.007134 5.593232 6.887668 6.226666 1.092119 2.170674 3.223463 2.794790 7.590763 6.564705 7.323383 7.976464 6.001126 5.762257 4.251871 6.519390 7.050267 7.919708 7.307914 5.864993 5.842652 1.779743 0.000000 2.704911 2.710029 6.320399 4.004623 5.832399 6.750273 4.975821 7.527873 6.059165 2.137328 1.093122 2.887336 2.167079 6.609842 5.393560 7.338352 7.554162 5.771584 4.666123 4.500122 7.475932 7.885153 8.390302 6.988406 5.230551 6.035448 2.487397 3.056363 0.000000 2.667515 3.886650 6.087990 4.387703 6.297894 6.871157 5.637073 7.111196 5.623523 2.143220 1.095180 3.508188 2.170521 7.241224 5.819257 7.520563 7.633338 6.428787 5.643949 4.492772 6.820377 7.594278 7.962101 6.556838 4.954054 5.293385 3.058940 2.496215 1.764421 0.000000 4.144253 4.272864 8.412827 5.958732 8.088726 8.940214 6.994117 9.452805 8.285727 2.793984 2.179532 4.645630 1.094264 8.848445 7.795631 9.375369 9.840933 7.565206 6.655430 6.412501 9.258973 9.676493 10.416771 9.282316 7.577143 8.099519 2.606085 3.166147 2.519686 3.084141 0.000000 4.624926 5.056237 8.482129 6.386375 8.293809 9.105074 7.466681 9.562087 8.050588 3.479798 2.177774 5.229212 1.092712 9.102478 7.788982 9.716279 9.880622 8.220542 7.175482 6.724211 9.304852 9.975060 10.430366 8.949494 7.278542 7.784916 3.787664 3.793970 2.518056 2.513474 1.765399 0.000000 4.118096 5.102727 8.244463 6.225673 8.438085 9.037884 7.483605 9.127103 7.980573 2.791388 2.183684 5.056365 1.094977 9.337631 8.106046 9.522563 9.909559 8.079869 7.379726 6.409651 8.739627 9.441558 10.079195 8.971214 7.398788 7.569453 3.146267 2.614837 3.084254 2.536835 1.768504 1.765989 0.000000 C9H20N2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.10849999999994 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;3;4;1;2;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33/rA:33nO0O0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.5836,-.4185,-.7301;1.7002,1.7962,-.1939;-2.7536,-.8455,-.0933;-.3047,.6954,-.3416;-2.3361,1.4665,.8395;-3.3278,.4728,.2212;-1.1655,1.8367,-.0766;-3.6283,-1.5999,-.9868;-2.4455,-1.6175,1.1096;3.0239,-.483,-.7683;3.6209,-.6747,.6203;1.0435,.7928,-.4029;5.1457,-.807,.5641;-2.8918,2.3816,1.0716;-1.9485,1.0915,1.7913;-3.6974,.8985,-.7178;-4.2048,.3641,.8867;-1.5545,2.2473,-1.0193;-.5505,2.6126,.3812;-.7631,-.1781,-.5768;-3.1615,-2.5543,-1.2411;-3.7848,-1.0418,-1.9128;-4.616,-1.8091,-.5372;-3.3421,-1.8091,1.7262;-1.7108,-1.0931,1.7217;-2.0122,-2.5788,.8248;3.4145,.4238,-1.236;3.2413,-1.3388,-1.4111;3.339,.1816,1.2385;3.1777,-1.5677,1.0738;5.6038,.0907,.138;5.5646,-.9506,1.5631;5.4503,-1.6611,-.0496; 1.3736708 0.3206595 0.2871556 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= 406 RedAO= T EigKep= 1.86D-05 NBF= 406 NBsUse= 406 1.00D-06 EigRej= -1.00D+00 NBFU= 406 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= 417 417 417 417 417 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 1 1 -615.186246632084 -615.186246632 1 6.125058983167e+02 -3.145330638456e+03 1.061986922994e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324261300 LenY= 11324085298 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. PT87.400S 2022-12-16T14:02:23.000 -19.14807 -19.08211 -14.32289 -14.32173 -10.30448 -10.21616 -10.20595 -10.20403 -10.19806 -10.19642 -10.17921 -10.16337 -10.16019 -1.09331 -1.00272 -0.93953 -0.91826 -0.79373 -0.77881 -0.71906 -0.71457 -0.68345 -0.63680 -0.60456 -0.58394 -0.57764 -0.53935 -0.50306 -0.48811 -0.47992 -0.47072 -0.46039 -0.45583 -0.44794 -0.43357 -0.42460 -0.41131 -0.40711 -0.39941 -0.39379 -0.38140 -0.37395 -0.37017 -0.35586 -0.35347 -0.35102 -0.34744 -0.33012 -0.28830 -0.27266 -0.24982 -0.23738 -0.00433 0.01002 0.01162 0.01578 0.02179 0.03281 0.03740 0.04041 0.04330 0.04542 0.04666 0.05366 0.05926 0.06485 0.06697 0.07376 0.07706 0.08052 0.08130 0.08486 0.08885 0.09351 0.10359 0.10920 0.11082 0.11641 0.12086 0.12511 0.12876 0.13250 0.14220 0.14558 0.15233 0.15404 0.16039 0.16771 0.17434 0.17516 0.17958 0.18347 0.18726 0.19408 0.19797 0.20123 0.20610 0.21368 0.21575 0.21829 0.22268 0.22733 0.23065 0.23450 0.23730 0.23881 0.24203 0.24874 0.25174 0.25480 0.25951 0.26467 0.26587 0.27062 0.27479 0.28041 0.28117 0.28805 0.29451 0.29868 0.30722 0.31147 0.31819 0.32605 0.33159 0.34135 0.34293 0.35251 0.35485 0.36957 0.37729 0.39296 0.39757 0.41196 0.41298 0.42250 0.43685 0.44519 0.44673 0.45333 0.46479 0.48228 0.49178 0.49839 0.51098 0.51424 0.52544 0.54209 0.54482 0.55265 0.56165 0.56942 0.57704 0.58946 0.59618 0.60355 0.61657 0.62661 0.62973 0.63555 0.64248 0.64595 0.65463 0.65944 0.66265 0.67433 0.67643 0.68745 0.69268 0.70282 0.71927 0.72141 0.72488 0.72905 0.73080 0.73364 0.74663 0.75167 0.76216 0.76547 0.77942 0.78225 0.79292 0.80488 0.84252 0.86823 0.87052 0.88752 0.92042 0.93444 0.95175 0.95342 0.95800 0.98265 0.98752 1.00733 1.03020 1.05712 1.06792 1.07610 1.10042 1.12307 1.13341 1.15095 1.15881 1.17989 1.19159 1.19687 1.22400 1.24310 1.25314 1.26486 1.28069 1.28420 1.33320 1.34301 1.35477 1.38859 1.39578 1.42338 1.43279 1.44080 1.45137 1.46370 1.47050 1.47956 1.49560 1.50230 1.53186 1.53757 1.53998 1.55178 1.55483 1.56412 1.56882 1.57673 1.58017 1.59479 1.60096 1.60925 1.61269 1.61745 1.61954 1.63023 1.65456 1.66789 1.68105 1.68541 1.69119 1.69489 1.70029 1.70905 1.71763 1.73716 1.73902 1.75230 1.76144 1.77330 1.77715 1.78178 1.80446 1.81092 1.82732 1.84521 1.86517 1.87146 1.87729 1.90282 1.90852 1.95252 1.96667 1.97478 1.99623 2.02280 2.03524 2.04466 2.06254 2.07494 2.10767 2.11700 2.12599 2.13539 2.15420 2.16506 2.17924 2.18204 2.19100 2.19881 2.24135 2.27203 2.28371 2.31351 2.32553 2.34407 2.36252 2.38788 2.41729 2.42123 2.42424 2.45136 2.45254 2.46156 2.48674 2.48908 2.49631 2.51293 2.52065 2.52631 2.54441 2.55383 2.57123 2.58769 2.59686 2.59910 2.60404 2.62235 2.62666 2.64020 2.64612 2.65491 2.66153 2.66633 2.68761 2.70080 2.70947 2.73612 2.73856 2.74986 2.75745 2.76392 2.78383 2.79169 2.80386 2.81435 2.83774 2.85125 2.87430 2.87980 2.89057 2.91163 2.91328 2.95762 2.97135 2.99401 3.00202 3.05645 3.06685 3.08085 3.08874 3.12435 3.14507 3.19663 3.21069 3.35641 3.36174 3.38915 3.41236 3.43086 3.53082 3.61370 3.63392 3.67662 3.70854 3.75342 3.76340 3.78712 3.79045 3.80223 3.80950 3.81668 3.82943 3.83883 3.85923 3.86702 3.92221 4.00496 4.01832 4.09312 4.14046 4.16692 4.23881 4.30824 4.35361 4.84936 4.85639 4.86039 4.95692 5.06445 5.09547 5.23755 5.43149 5.72382 5.88572 23.82896 23.85050 23.88722 23.89638 23.90933 23.92650 23.93045 23.95517 23.97572 35.51528 35.63694 49.93698 50.05007 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 O O N N C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.102658 -0.348996 -0.106041 -0.364327 -0.348939 -0.244653 -0.299015 -0.301419 -0.389974 -0.108596 -0.070487 0.141640 -0.549872 0.154364 0.152726 0.141702 0.133735 0.142138 0.182818 0.351061 0.136272 0.137600 0.121662 0.130901 0.145580 0.138100 0.163875 0.144798 0.164495 0.138488 0.139545 0.141426 0.132055 -0.00000 -2.8389 -2.0304 0.3344 3.5062 -75.3435 -85.2539 -81.8228 -6.1707 0.2870 0.4605 5.4632 -4.4472 -1.0161 -6.1707 0.2870 0.4605 6.9130 -9.3755 -5.0472 -16.8538 -9.8603 -7.7753 1.8026 1.2708 -1.0730 -0.1425 -4315.6161 -873.1175 -377.4835 -13.2944 3.4936 -23.5110 12.6865 5.9488 0.1431 -875.5943 -770.1413 -206.4337 6.7181 -0.6607 1.3309 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTIDUENYA APULGAR 2022-12-16T00:00:00.000 0 Wavefunction propamocarb CONF66 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-615.1862466 RMSD=4.209e-09 Dipole=1.1087302,-0.8137459,-0.1068405 Quadrupole=4.1607815,-3.4641222,-0.6966592,4.385536,1.0186036,-0.2029834 PG=C01 [X(C9H20N2O2)] 0 -1.6755859702 -0.4516529153 0.6704756016 0 -1.7032885197 1.803483123 0.3244101009 0 2.6915406069 -0.936632226 0.3673597735 0 0.260077876 0.6412349459 0.5430847012 0 2.4003150299 1.4575847488 -0.389081992 0 3.3157769118 0.3882245562 0.2204890173 0 1.1619902485 1.7780575955 0.4539107882 0 3.4712121215 -1.7884592395 1.261410757 0 2.4741143489 -1.5933085694 -0.9208448393 0 -3.1147792232 -0.4810996694 0.5809596099 0 -3.5929020716 -0.5360420257 -0.8646836582 0 -1.0863201518 0.7687286021 0.4985695312 0 -5.1190026801 -0.6322732505 -0.9495072681 0 2.9912432436 2.3742725585 -0.4915577297 0 2.0894286058 1.1767767466 -1.3997162782 0 3.6107105633 0.721135709 1.2212539425 0 4.2448052885 0.3142732847 -0.3755488824 0 1.4757628199 2.0950431408 1.4587410112 0 0.6037869417 2.6066587168 0.0161947567 0 0.6796819046 -0.2610858323 0.7379883375 0 2.9661274116 -2.7485850507 1.3898353659 0 3.5575390181 -1.3168911051 2.2430704872 0 4.4899246624 -1.9840518312 0.8801711668 0 3.4169548267 -1.7544600814 -1.4739577776 0 1.8052505396 -0.9985776429 -1.5439900687 0 1.9996870262 -2.5638221817 -0.759803739 0 -3.5271051512 0.3919385403 1.0923066038 0 -3.4031660945 -1.3831858267 1.1248323867 0 -3.2423156928 0.3628101601 -1.3785613195 0 -3.1291189443 -1.3978343804 -1.3562506607 0 -5.5952065077 0.2370266343 -0.4858687636 0 -5.4525804503 -0.6776793757 -1.9890664608 0 -5.4917945144 -1.5278989043 -0.4417121636 Gaussian 16 16-Dec-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 93 C1[X(C9H20N2O2)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=checkguess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.10849999999994 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;3;4;1;2;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33/rA:33nO0O0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6756,-.4517,.6705;-1.7033,1.8035,.3244;2.6915,-.9366,.3674;.2601,.6412,.5431;2.4003,1.4576,-.3891;3.3158,.3882,.2205;1.162,1.7781,.4539;3.4712,-1.7885,1.2614;2.4741,-1.5933,-.9208;-3.1148,-.4811,.581;-3.5929,-.536,-.8647;-1.0863,.7687,.4986;-5.119,-.6323,-.9495;2.9912,2.3743,-.4916;2.0894,1.1768,-1.3997;3.6107,.7211,1.2213;4.2448,.3143,-.3755;1.4758,2.095,1.4587;.6038,2.6067,.0162;.6797,-.2611,.738;2.9661,-2.7486,1.3898;3.5575,-1.3169,2.2431;4.4899,-1.9841,.8802;3.417,-1.7545,-1.474;1.8053,-.9986,-1.544;1.9997,-2.5638,-.7598;-3.5271,.3919,1.0923;-3.4032,-1.3832,1.1248;-3.2423,.3628,-1.3786;-3.1291,-1.3978,-1.3563;-5.5952,.237,-.4859;-5.4526,-.6777,-1.9891;-5.4918,-1.5279,-.4417; oldchk=/home/apulgar/almacen/pesticidas/F2-F4/propamocarb/gaussian/gas/CONF66/o #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 propamocarb CONF66 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 419 A 406 A 406 628 419 52 52 855.6805286226 33 33 33 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 -0.0289581085 0.000000 2.281703 0.000000 4.404416 5.179247 0.000000 2.226528 2.292040 2.903886 0.000000 4.623940 4.179507 2.527705 2.473050 0.000000 5.081494 5.215820 1.471899 3.083079 1.534007 0.000000 3.615294 2.868316 3.117139 1.453879 1.531923 2.573892 0.000000 5.350307 6.368318 1.460419 4.090329 3.795754 2.417774 4.324882 0.000000 4.588648 5.526260 1.462180 3.469616 3.097768 2.436701 3.870108 2.407182 0.000000 1.442275 2.697673 5.828077 3.556786 5.925854 6.499055 4.838459 6.748888 5.893060 0.000000 2.457628 3.233877 6.416590 4.267698 6.333987 7.054198 5.450023 7.482682 6.158706 1.523648 0.000000 1.366059 1.217250 4.147011 1.353153 3.663205 4.427253 2.464881 5.281310 4.502294 2.384010 3.137489 0.000000 3.809736 4.384390 7.926623 5.725746 7.824431 8.576469 6.872419 8.945206 7.653747 2.526281 1.531482 4.508022 0.000000 5.578124 4.798982 3.433606 3.396052 1.095451 2.134647 2.143723 4.542203 4.024104 6.825464 7.208337 4.492733 8.661704 0.000000 4.594868 4.213084 2.819857 2.721728 1.094022 2.179635 2.158151 4.217054 2.837371 5.809941 5.958934 3.722281 7.445591 1.752717 0.000000 5.442768 5.496762 2.078991 3.419508 2.144900 1.095147 2.775271 2.513790 3.352177 6.862038 7.604187 4.752540 9.096802 2.459741 3.064538 0.000000 6.060680 6.171508 2.128217 4.102297 2.170136 1.106266 3.512039 2.774809 2.659241 7.463981 7.898857 5.421394 9.429013 2.414223 2.537416 1.765614 0.000000 4.127714 3.387932 3.443876 2.104727 2.162314 2.798598 1.099371 4.370623 4.501452 5.336674 6.165410 3.040610 7.531855 2.485622 3.064405 2.549907 3.768734 0.000000 3.869999 2.462252 4.127583 2.063647 2.170745 3.509712 1.090764 5.393492 4.692110 4.866307 5.316457 2.543056 6.646321 2.451890 2.501299 3.748193 4.320360 1.761543 0.000000 2.363929 3.179943 2.154369 1.014021 2.680428 2.763767 2.114575 3.224823 2.783259 3.804077 4.571557 2.058301 6.050633 3.714864 2.936770 3.128775 3.779035 2.589319 2.958159 0.000000 5.228659 6.607564 2.098577 4.419340 4.601799 3.365888 4.961991 1.092449 2.629826 6.540122 7.280046 5.439502 8.678746 5.457467 4.894759 3.533110 3.759348 5.068202 6.012169 3.440987 0.000000 5.532385 6.410484 2.100676 4.194933 3.995636 2.656446 4.303307 1.092467 3.355678 6.926831 7.835603 5.381312 9.270579 4.628560 4.652271 2.280458 3.160728 4.073114 5.392390 3.414976 1.768481 0.000000 6.356551 7.280809 2.143420 4.989726 4.221651 2.727911 5.040864 1.105159 2.731269 7.757571 8.394840 6.230403 9.874539 4.808605 4.577238 2.864855 2.630440 5.104795 6.076442 4.184110 1.779389 1.780994 0.000000 5.677136 6.489220 2.141382 4.446761 3.539455 2.733585 4.613049 2.736118 1.104922 6.964746 7.140998 5.526014 8.625365 4.265299 3.218693 3.664735 2.484250 5.214175 5.399428 3.823027 3.064774 3.745334 2.597287 0.000000 4.161635 4.863364 2.107749 3.071225 2.778605 2.705235 3.480674 3.357025 1.090593 5.384226 5.460352 3.956842 6.959373 3.726971 2.198577 3.723396 3.006702 4.323823 4.107970 2.649193 3.607976 4.184933 3.749026 1.781531 0.000000 4.473767 5.827598 2.096880 3.872486 4.058282 3.377521 4.585494 2.617610 1.092205 5.682706 5.949785 4.713050 7.378524 5.043800 3.796001 4.160641 3.670373 5.186662 5.411523 3.047686 2.364126 3.605412 3.037587 1.781497 1.761461 0.000000 2.077910 2.430726 6.400172 3.834912 6.201969 6.898196 4.931175 7.332065 6.633899 1.092559 2.166861 2.540064 2.784269 6.994794 6.194481 7.146566 7.909692 5.297502 4.809082 4.271889 7.218967 7.378112 8.364395 7.707964 6.108814 6.535462 0.000000 2.014628 3.699340 6.157810 4.225644 6.636438 7.007134 5.593232 6.887668 6.226666 1.092119 2.170674 3.223463 2.794790 7.590763 6.564705 7.323383 7.976464 6.001126 5.762257 4.251871 6.519390 7.050267 7.919708 7.307914 5.864993 5.842652 1.779743 0.000000 2.704911 2.710029 6.320399 4.004623 5.832399 6.750273 4.975821 7.527873 6.059165 2.137328 1.093122 2.887336 2.167079 6.609842 5.393560 7.338352 7.554162 5.771584 4.666123 4.500122 7.475932 7.885153 8.390302 6.988406 5.230551 6.035448 2.487397 3.056363 0.000000 2.667515 3.886650 6.087990 4.387703 6.297894 6.871157 5.637073 7.111196 5.623523 2.143220 1.095180 3.508188 2.170521 7.241224 5.819257 7.520563 7.633338 6.428787 5.643949 4.492772 6.820377 7.594278 7.962101 6.556838 4.954054 5.293385 3.058940 2.496215 1.764421 0.000000 4.144253 4.272864 8.412827 5.958732 8.088726 8.940214 6.994117 9.452805 8.285727 2.793984 2.179532 4.645630 1.094264 8.848445 7.795631 9.375369 9.840933 7.565206 6.655430 6.412501 9.258973 9.676493 10.416771 9.282316 7.577143 8.099519 2.606085 3.166147 2.519686 3.084141 0.000000 4.624926 5.056237 8.482129 6.386375 8.293809 9.105074 7.466681 9.562087 8.050588 3.479798 2.177774 5.229212 1.092712 9.102478 7.788982 9.716279 9.880622 8.220542 7.175482 6.724211 9.304852 9.975060 10.430366 8.949494 7.278542 7.784916 3.787664 3.793970 2.518056 2.513474 1.765399 0.000000 4.118096 5.102727 8.244463 6.225673 8.438085 9.037884 7.483605 9.127103 7.980573 2.791388 2.183684 5.056365 1.094977 9.337631 8.106046 9.522563 9.909559 8.079869 7.379726 6.409651 8.739627 9.441558 10.079195 8.971214 7.398788 7.569453 3.146267 2.614837 3.084254 2.536835 1.768504 1.765989 0.000000 C9H20N2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.10849999999994 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;3;4;1;2;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33/rA:33nO0O0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.5836,-.4185,-.7301;1.7002,1.7962,-.1939;-2.7536,-.8455,-.0933;-.3047,.6954,-.3416;-2.3361,1.4665,.8395;-3.3278,.4728,.2212;-1.1655,1.8367,-.0766;-3.6283,-1.5999,-.9868;-2.4455,-1.6175,1.1096;3.0239,-.483,-.7683;3.6209,-.6747,.6203;1.0435,.7928,-.4029;5.1457,-.807,.5641;-2.8918,2.3816,1.0716;-1.9485,1.0915,1.7913;-3.6974,.8985,-.7178;-4.2048,.3641,.8867;-1.5545,2.2473,-1.0193;-.5505,2.6126,.3812;-.7631,-.1781,-.5768;-3.1615,-2.5543,-1.2411;-3.7848,-1.0418,-1.9128;-4.616,-1.8091,-.5372;-3.3421,-1.8091,1.7262;-1.7108,-1.0931,1.7217;-2.0122,-2.5788,.8248;3.4145,.4238,-1.236;3.2413,-1.3388,-1.4111;3.339,.1816,1.2385;3.1777,-1.5677,1.0738;5.6038,.0907,.138;5.5646,-.9506,1.5631;5.4503,-1.6611,-.0496; 1.3736708 0.3206595 0.2871556 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= 406 RedAO= T EigKep= 1.86D-05 NBF= 406 NBsUse= 406 1.00D-06 EigRej= -1.00D+00 NBFU= 406 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= 417 417 417 417 417 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 1 1 -615.186246632084 -615.186246632 1 6.125058983167e+02 -3.145330638456e+03 1.061986922994e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324261300 LenY= 11324085298 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 5.5573 223.10 0.0283 0.000 52 53 0.69537 -614.982019029 2 Singlet-A 5.9835 207.21 0.0060 0.000 51 53 -0.33153 52 54 0.58847 52 55 0.14641 3 Singlet-A 6.0104 206.28 0.0244 0.000 51 53 0.59261 51 57 -0.12497 52 54 0.33817 4 Singlet-A 6.0758 204.06 0.0064 0.000 52 55 -0.42344 52 56 0.54753 5 Singlet-A 6.2631 197.96 0.0901 0.000 52 55 -0.36897 52 56 -0.31192 52 57 0.49700 6 Singlet-A 6.4210 193.09 0.0238 0.000 51 54 0.68397 51 57 0.10019 7 Singlet-A 6.4846 191.20 0.0043 0.000 51 55 0.51672 51 56 -0.35845 52 55 -0.16057 52 56 -0.10494 52 57 -0.20462 8 Singlet-A 6.5064 190.56 0.0159 0.000 51 55 0.19549 51 56 -0.22056 52 54 -0.11994 52 55 0.34791 52 56 0.27874 52 57 0.41760 52 62 -0.12261 9 Singlet-A 6.5755 188.55 0.0089 0.000 51 53 -0.15253 51 55 0.33852 51 56 0.45363 51 57 -0.36874 10 Singlet-A 6.6782 185.65 0.0161 0.000 50 53 -0.20299 52 58 0.49251 52 59 0.30468 52 62 0.16408 52 63 0.26236 PT5536.300S 2022-12-16T14:14:04.000 -19.14807 -19.08211 -14.32289 -14.32173 -10.30448 -10.21616 -10.20595 -10.20403 -10.19806 -10.19642 -10.17921 -10.16337 -10.16019 -1.09331 -1.00272 -0.93953 -0.91826 -0.79373 -0.77881 -0.71906 -0.71457 -0.68345 -0.63680 -0.60456 -0.58394 -0.57764 -0.53935 -0.50306 -0.48811 -0.47992 -0.47072 -0.46039 -0.45583 -0.44794 -0.43357 -0.42460 -0.41131 -0.40711 -0.39941 -0.39379 -0.38140 -0.37395 -0.37017 -0.35586 -0.35347 -0.35102 -0.34744 -0.33012 -0.28830 -0.27266 -0.24982 -0.23738 -0.00433 0.01002 0.01162 0.01578 0.02179 0.03281 0.03740 0.04041 0.04330 0.04542 0.04666 0.05366 0.05926 0.06485 0.06697 0.07376 0.07706 0.08052 0.08130 0.08486 0.08885 0.09351 0.10359 0.10920 0.11082 0.11641 0.12086 0.12511 0.12876 0.13250 0.14220 0.14558 0.15233 0.15404 0.16039 0.16771 0.17434 0.17516 0.17958 0.18347 0.18726 0.19408 0.19797 0.20123 0.20610 0.21368 0.21575 0.21829 0.22268 0.22733 0.23065 0.23450 0.23730 0.23881 0.24203 0.24874 0.25174 0.25480 0.25951 0.26467 0.26587 0.27062 0.27479 0.28041 0.28117 0.28805 0.29451 0.29868 0.30722 0.31147 0.31819 0.32605 0.33159 0.34135 0.34293 0.35251 0.35485 0.36957 0.37729 0.39296 0.39757 0.41196 0.41298 0.42250 0.43685 0.44519 0.44673 0.45333 0.46479 0.48228 0.49178 0.49839 0.51098 0.51424 0.52544 0.54209 0.54482 0.55265 0.56165 0.56942 0.57704 0.58946 0.59618 0.60355 0.61657 0.62661 0.62973 0.63555 0.64248 0.64595 0.65463 0.65944 0.66265 0.67433 0.67643 0.68745 0.69268 0.70282 0.71927 0.72141 0.72488 0.72905 0.73080 0.73364 0.74663 0.75167 0.76216 0.76547 0.77942 0.78225 0.79292 0.80488 0.84252 0.86823 0.87052 0.88752 0.92042 0.93444 0.95175 0.95342 0.95800 0.98265 0.98752 1.00733 1.03020 1.05712 1.06792 1.07610 1.10042 1.12307 1.13341 1.15095 1.15881 1.17989 1.19159 1.19687 1.22400 1.24310 1.25314 1.26486 1.28069 1.28420 1.33320 1.34301 1.35477 1.38859 1.39578 1.42338 1.43279 1.44080 1.45137 1.46370 1.47050 1.47956 1.49560 1.50230 1.53186 1.53757 1.53998 1.55178 1.55483 1.56412 1.56882 1.57673 1.58017 1.59479 1.60096 1.60925 1.61269 1.61745 1.61954 1.63023 1.65456 1.66789 1.68105 1.68541 1.69119 1.69489 1.70029 1.70905 1.71763 1.73716 1.73902 1.75230 1.76144 1.77330 1.77715 1.78178 1.80446 1.81092 1.82732 1.84521 1.86517 1.87146 1.87729 1.90282 1.90852 1.95252 1.96667 1.97478 1.99623 2.02280 2.03524 2.04466 2.06254 2.07494 2.10767 2.11700 2.12599 2.13539 2.15420 2.16506 2.17924 2.18204 2.19100 2.19881 2.24135 2.27203 2.28371 2.31351 2.32553 2.34407 2.36252 2.38788 2.41729 2.42123 2.42424 2.45136 2.45254 2.46156 2.48674 2.48908 2.49631 2.51293 2.52065 2.52631 2.54441 2.55383 2.57123 2.58769 2.59686 2.59910 2.60404 2.62235 2.62666 2.64020 2.64612 2.65491 2.66153 2.66633 2.68761 2.70080 2.70947 2.73612 2.73856 2.74986 2.75745 2.76392 2.78383 2.79169 2.80386 2.81435 2.83774 2.85125 2.87430 2.87980 2.89057 2.91163 2.91328 2.95762 2.97135 2.99401 3.00202 3.05645 3.06685 3.08085 3.08874 3.12435 3.14507 3.19663 3.21069 3.35641 3.36174 3.38915 3.41236 3.43086 3.53082 3.61370 3.63392 3.67662 3.70854 3.75342 3.76340 3.78712 3.79045 3.80223 3.80950 3.81668 3.82943 3.83883 3.85923 3.86702 3.92221 4.00496 4.01832 4.09312 4.14046 4.16692 4.23881 4.30824 4.35361 4.84936 4.85639 4.86039 4.95692 5.06445 5.09547 5.23755 5.43149 5.72382 5.88572 23.82896 23.85050 23.88722 23.89638 23.90933 23.92650 23.93045 23.95517 23.97572 35.51528 35.63694 49.93698 50.05007 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 O O N N C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.102658 -0.348996 -0.106041 -0.364327 -0.348939 -0.244653 -0.299015 -0.301419 -0.389974 -0.108596 -0.070487 0.141640 -0.549872 0.154364 0.152726 0.141702 0.133735 0.142138 0.182818 0.351061 0.136272 0.137600 0.121662 0.130901 0.145580 0.138100 0.163875 0.144798 0.164495 0.138488 0.139545 0.141426 0.132055 -0.00000 -2.8389 -2.0304 0.3344 3.5062 -75.3435 -85.2539 -81.8228 -6.1707 0.2870 0.4605 5.4632 -4.4472 -1.0161 -6.1707 0.2870 0.4605 6.9130 -9.3755 -5.0472 -16.8538 -9.8603 -7.7753 1.8026 1.2708 -1.0730 -0.1425 -4315.6161 -873.1175 -377.4835 -13.2944 3.4936 -23.5110 12.6865 5.9488 0.1431 -875.5943 -770.1413 -206.4337 6.7181 -0.6607 1.3309 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTIDUENYA APULGAR 2022-12-16T00:00:00.000 0 Electronic spectrum propamocarbCONF66 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-615.1862466 RMSD=4.209e-09 PG=C01 [X(C9H20N2O2)] 0 -1.6755859702 -0.4516529153 0.6704756016 0 -1.7032885197 1.803483123 0.3244101009 0 2.6915406069 -0.936632226 0.3673597735 0 0.260077876 0.6412349459 0.5430847012 0 2.4003150299 1.4575847488 -0.389081992 0 3.3157769118 0.3882245562 0.2204890173 0 1.1619902485 1.7780575955 0.4539107882 0 3.4712121215 -1.7884592395 1.261410757 0 2.4741143489 -1.5933085694 -0.9208448393 0 -3.1147792232 -0.4810996694 0.5809596099 0 -3.5929020716 -0.5360420257 -0.8646836582 0 -1.0863201518 0.7687286021 0.4985695312 0 -5.1190026801 -0.6322732505 -0.9495072681 0 2.9912432436 2.3742725585 -0.4915577297 0 2.0894286058 1.1767767466 -1.3997162782 0 3.6107105633 0.721135709 1.2212539425 0 4.2448052885 0.3142732847 -0.3755488824 0 1.4757628199 2.0950431408 1.4587410112 0 0.6037869417 2.6066587168 0.0161947567 0 0.6796819046 -0.2610858323 0.7379883375 0 2.9661274116 -2.7485850507 1.3898353659 0 3.5575390181 -1.3168911051 2.2430704872 0 4.4899246624 -1.9840518312 0.8801711668 0 3.4169548267 -1.7544600814 -1.4739577776 0 1.8052505396 -0.9985776429 -1.5439900687 0 1.9996870262 -2.5638221817 -0.759803739 0 -3.5271051512 0.3919385403 1.0923066038 0 -3.4031660945 -1.3831858267 1.1248323867 0 -3.2423156928 0.3628101601 -1.3785613195 0 -3.1291189443 -1.3978343804 -1.3562506607 0 -5.5952065077 0.2370266343 -0.4858687636 0 -5.4525804503 -0.6776793757 -1.9890664608 0 -5.4917945144 -1.5278989043 -0.4417121636 Gaussian 16 16-Dec-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 93 C1[X(C9H20N2O2)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=checkguess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.10849999999994 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;3;4;1;2;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33/rA:33nO0O0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6756,-.4517,.6705;-1.7033,1.8035,.3244;2.6915,-.9366,.3674;.2601,.6412,.5431;2.4003,1.4576,-.3891;3.3158,.3882,.2205;1.162,1.7781,.4539;3.4712,-1.7885,1.2614;2.4741,-1.5933,-.9208;-3.1148,-.4811,.581;-3.5929,-.536,-.8647;-1.0863,.7687,.4986;-5.119,-.6323,-.9495;2.9912,2.3743,-.4916;2.0894,1.1768,-1.3997;3.6107,.7211,1.2213;4.2448,.3143,-.3755;1.4758,2.095,1.4587;.6038,2.6067,.0162;.6797,-.2611,.738;2.9661,-2.7486,1.3898;3.5575,-1.3169,2.2431;4.4899,-1.9841,.8802;3.417,-1.7545,-1.474;1.8053,-.9986,-1.544;1.9997,-2.5638,-.7598;-3.5271,.3919,1.0923;-3.4032,-1.3832,1.1248;-3.2423,.3628,-1.3786;-3.1291,-1.3978,-1.3563;-5.5952,.237,-.4859;-5.4526,-.6777,-1.9891;-5.4918,-1.5279,-.4417; oldchk=/home/apulgar/almacen/pesticidas/F2-F4/propamocarb/gaussian/gas/CONF66/o #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 propamocarb CONF66 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 765 A 687 A 687 974 765 52 52 855.6805286226 33 33 33 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 -0.0289581085 0.000000 2.281703 0.000000 4.404416 5.179247 0.000000 2.226528 2.292040 2.903886 0.000000 4.623940 4.179507 2.527705 2.473050 0.000000 5.081494 5.215820 1.471899 3.083079 1.534007 0.000000 3.615294 2.868316 3.117139 1.453879 1.531923 2.573892 0.000000 5.350307 6.368318 1.460419 4.090329 3.795754 2.417774 4.324882 0.000000 4.588648 5.526260 1.462180 3.469616 3.097768 2.436701 3.870108 2.407182 0.000000 1.442275 2.697673 5.828077 3.556786 5.925854 6.499055 4.838459 6.748888 5.893060 0.000000 2.457628 3.233877 6.416590 4.267698 6.333987 7.054198 5.450023 7.482682 6.158706 1.523648 0.000000 1.366059 1.217250 4.147011 1.353153 3.663205 4.427253 2.464881 5.281310 4.502294 2.384010 3.137489 0.000000 3.809736 4.384390 7.926623 5.725746 7.824431 8.576469 6.872419 8.945206 7.653747 2.526281 1.531482 4.508022 0.000000 5.578124 4.798982 3.433606 3.396052 1.095451 2.134647 2.143723 4.542203 4.024104 6.825464 7.208337 4.492733 8.661704 0.000000 4.594868 4.213084 2.819857 2.721728 1.094022 2.179635 2.158151 4.217054 2.837371 5.809941 5.958934 3.722281 7.445591 1.752717 0.000000 5.442768 5.496762 2.078991 3.419508 2.144900 1.095147 2.775271 2.513790 3.352177 6.862038 7.604187 4.752540 9.096802 2.459741 3.064538 0.000000 6.060680 6.171508 2.128217 4.102297 2.170136 1.106266 3.512039 2.774809 2.659241 7.463981 7.898857 5.421394 9.429013 2.414223 2.537416 1.765614 0.000000 4.127714 3.387932 3.443876 2.104727 2.162314 2.798598 1.099371 4.370623 4.501452 5.336674 6.165410 3.040610 7.531855 2.485622 3.064405 2.549907 3.768734 0.000000 3.869999 2.462252 4.127583 2.063647 2.170745 3.509712 1.090764 5.393492 4.692110 4.866307 5.316457 2.543056 6.646321 2.451890 2.501299 3.748193 4.320360 1.761543 0.000000 2.363929 3.179943 2.154369 1.014021 2.680428 2.763767 2.114575 3.224823 2.783259 3.804077 4.571557 2.058301 6.050633 3.714864 2.936770 3.128775 3.779035 2.589319 2.958159 0.000000 5.228659 6.607564 2.098577 4.419340 4.601799 3.365888 4.961991 1.092449 2.629826 6.540122 7.280046 5.439502 8.678746 5.457467 4.894759 3.533110 3.759348 5.068202 6.012169 3.440987 0.000000 5.532385 6.410484 2.100676 4.194933 3.995636 2.656446 4.303307 1.092467 3.355678 6.926831 7.835603 5.381312 9.270579 4.628560 4.652271 2.280458 3.160728 4.073114 5.392390 3.414976 1.768481 0.000000 6.356551 7.280809 2.143420 4.989726 4.221651 2.727911 5.040864 1.105159 2.731269 7.757571 8.394840 6.230403 9.874539 4.808605 4.577238 2.864855 2.630440 5.104795 6.076442 4.184110 1.779389 1.780994 0.000000 5.677136 6.489220 2.141382 4.446761 3.539455 2.733585 4.613049 2.736118 1.104922 6.964746 7.140998 5.526014 8.625365 4.265299 3.218693 3.664735 2.484250 5.214175 5.399428 3.823027 3.064774 3.745334 2.597287 0.000000 4.161635 4.863364 2.107749 3.071225 2.778605 2.705235 3.480674 3.357025 1.090593 5.384226 5.460352 3.956842 6.959373 3.726971 2.198577 3.723396 3.006702 4.323823 4.107970 2.649193 3.607976 4.184933 3.749026 1.781531 0.000000 4.473767 5.827598 2.096880 3.872486 4.058282 3.377521 4.585494 2.617610 1.092205 5.682706 5.949785 4.713050 7.378524 5.043800 3.796001 4.160641 3.670373 5.186662 5.411523 3.047686 2.364126 3.605412 3.037587 1.781497 1.761461 0.000000 2.077910 2.430726 6.400172 3.834912 6.201969 6.898196 4.931175 7.332065 6.633899 1.092559 2.166861 2.540064 2.784269 6.994794 6.194481 7.146566 7.909692 5.297502 4.809082 4.271889 7.218967 7.378112 8.364395 7.707964 6.108814 6.535462 0.000000 2.014628 3.699340 6.157810 4.225644 6.636438 7.007134 5.593232 6.887668 6.226666 1.092119 2.170674 3.223463 2.794790 7.590763 6.564705 7.323383 7.976464 6.001126 5.762257 4.251871 6.519390 7.050267 7.919708 7.307914 5.864993 5.842652 1.779743 0.000000 2.704911 2.710029 6.320399 4.004623 5.832399 6.750273 4.975821 7.527873 6.059165 2.137328 1.093122 2.887336 2.167079 6.609842 5.393560 7.338352 7.554162 5.771584 4.666123 4.500122 7.475932 7.885153 8.390302 6.988406 5.230551 6.035448 2.487397 3.056363 0.000000 2.667515 3.886650 6.087990 4.387703 6.297894 6.871157 5.637073 7.111196 5.623523 2.143220 1.095180 3.508188 2.170521 7.241224 5.819257 7.520563 7.633338 6.428787 5.643949 4.492772 6.820377 7.594278 7.962101 6.556838 4.954054 5.293385 3.058940 2.496215 1.764421 0.000000 4.144253 4.272864 8.412827 5.958732 8.088726 8.940214 6.994117 9.452805 8.285727 2.793984 2.179532 4.645630 1.094264 8.848445 7.795631 9.375369 9.840933 7.565206 6.655430 6.412501 9.258973 9.676493 10.416771 9.282316 7.577143 8.099519 2.606085 3.166147 2.519686 3.084141 0.000000 4.624926 5.056237 8.482129 6.386375 8.293809 9.105074 7.466681 9.562087 8.050588 3.479798 2.177774 5.229212 1.092712 9.102478 7.788982 9.716279 9.880622 8.220542 7.175482 6.724211 9.304852 9.975060 10.430366 8.949494 7.278542 7.784916 3.787664 3.793970 2.518056 2.513474 1.765399 0.000000 4.118096 5.102727 8.244463 6.225673 8.438085 9.037884 7.483605 9.127103 7.980573 2.791388 2.183684 5.056365 1.094977 9.337631 8.106046 9.522563 9.909559 8.079869 7.379726 6.409651 8.739627 9.441558 10.079195 8.971214 7.398788 7.569453 3.146267 2.614837 3.084254 2.536835 1.768504 1.765989 0.000000 C9H20N2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.10849999999994 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;3;4;1;2;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33/rA:33nO0O0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.5836,-.4185,-.7301;1.7002,1.7962,-.1939;-2.7536,-.8455,-.0933;-.3047,.6954,-.3416;-2.3361,1.4665,.8395;-3.3278,.4728,.2212;-1.1655,1.8367,-.0766;-3.6283,-1.5999,-.9868;-2.4455,-1.6175,1.1096;3.0239,-.483,-.7683;3.6209,-.6747,.6203;1.0435,.7928,-.4029;5.1457,-.807,.5641;-2.8918,2.3816,1.0716;-1.9485,1.0915,1.7913;-3.6974,.8985,-.7178;-4.2048,.3641,.8867;-1.5545,2.2473,-1.0193;-.5505,2.6126,.3812;-.7631,-.1781,-.5768;-3.1615,-2.5543,-1.2411;-3.7848,-1.0418,-1.9128;-4.616,-1.8091,-.5372;-3.3421,-1.8091,1.7262;-1.7108,-1.0931,1.7217;-2.0122,-2.5788,.8248;3.4145,.4238,-1.236;3.2413,-1.3388,-1.4111;3.339,.1816,1.2385;3.1777,-1.5677,1.0738;5.6038,.0907,.138;5.5646,-.9506,1.5631;5.4503,-1.6611,-.0496; 1.3736708 0.3206595 0.2871556 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= 687 RedAO= T EigKep= 1.20D-05 NBF= 687 NBsUse= 687 1.00D-06 EigRej= -1.00D+00 NBFU= 687 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= 754 754 754 754 754 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 1 1 -615.191293378466 -615.226197956497 -0.034904578031 -615.226186911152 0.000011045345 -615.226367220088 -0.000180308936 -615.226374902921 -0.000007682833 -615.226377945855 -0.000003042934 -615.226378118444 -0.000000172590 -615.226378136489 -0.000000018045 -615.226378137023 -0.000000000534 -615.226378137220 -0.000000000197 -615.226378137 10 6.123674547506e+02 -3.145375972262e+03 1.062130568861e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323436788 LenY= 11322850798 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. PT3268.600S 2022-12-16T14:20:54.000 -19.14823 -19.08086 -14.32284 -14.32101 -10.30149 -10.21429 -10.20444 -10.20246 -10.19659 -10.19492 -10.17775 -10.16195 -10.15866 -1.08995 -0.99942 -0.93806 -0.91658 -0.79237 -0.77764 -0.71816 -0.71311 -0.68214 -0.63579 -0.60354 -0.58319 -0.57641 -0.53802 -0.50224 -0.48730 -0.47924 -0.46998 -0.45960 -0.45494 -0.44721 -0.43291 -0.42392 -0.41051 -0.40658 -0.39858 -0.39320 -0.38083 -0.37309 -0.36934 -0.35525 -0.35272 -0.35054 -0.34675 -0.32963 -0.28818 -0.27203 -0.25016 -0.23775 -0.00533 0.00891 0.01071 0.01444 0.02058 0.03118 0.03610 0.03930 0.04155 0.04446 0.04509 0.05248 0.05898 0.06335 0.06590 0.07191 0.07475 0.07868 0.07922 0.08286 0.08666 0.09111 0.10153 0.10655 0.10848 0.11348 0.11754 0.12263 0.12642 0.13018 0.13961 0.14294 0.14804 0.15069 0.15674 0.16227 0.16862 0.17058 0.17530 0.17881 0.18246 0.18578 0.19196 0.19429 0.20005 0.20686 0.21007 0.21291 0.21572 0.21928 0.22106 0.22390 0.22772 0.22990 0.23439 0.23923 0.24385 0.24663 0.24928 0.25362 0.25726 0.26077 0.26554 0.26909 0.27419 0.27624 0.28110 0.28512 0.29174 0.29834 0.30577 0.31063 0.31594 0.31756 0.32607 0.32758 0.33158 0.33427 0.33748 0.34522 0.35157 0.35956 0.36326 0.36676 0.36825 0.37771 0.38265 0.39048 0.39888 0.40719 0.40871 0.41594 0.42249 0.42451 0.42976 0.43618 0.44371 0.44968 0.46359 0.46675 0.46991 0.47879 0.48535 0.49730 0.50329 0.50789 0.50957 0.51182 0.51776 0.53152 0.53456 0.53620 0.54315 0.54967 0.55601 0.56344 0.57065 0.57714 0.57857 0.58542 0.59047 0.59525 0.60284 0.60946 0.61241 0.61486 0.61982 0.62285 0.63164 0.63726 0.64394 0.64896 0.65166 0.65689 0.66139 0.66875 0.67855 0.68444 0.68625 0.69471 0.70048 0.70248 0.70759 0.71259 0.72201 0.72523 0.73375 0.73603 0.74652 0.75235 0.75555 0.76299 0.77255 0.78100 0.79114 0.79893 0.80961 0.81642 0.82076 0.83601 0.84076 0.84833 0.85293 0.86277 0.86866 0.87643 0.88100 0.89419 0.89869 0.90489 0.91435 0.92620 0.93360 0.94731 0.95866 0.97593 0.97763 0.98758 1.00291 1.00786 1.01356 1.02814 1.03275 1.04342 1.05077 1.05699 1.06558 1.06995 1.07702 1.08396 1.08623 1.09427 1.09578 1.10585 1.11765 1.12342 1.12588 1.13160 1.13400 1.14510 1.14933 1.15246 1.15747 1.16675 1.16948 1.17362 1.17921 1.19010 1.19972 1.20448 1.21067 1.21545 1.22266 1.22891 1.24069 1.24465 1.24849 1.25040 1.25897 1.27327 1.27584 1.27726 1.28306 1.29207 1.30659 1.31436 1.32238 1.32886 1.33266 1.33953 1.35274 1.35323 1.36600 1.37081 1.37343 1.38034 1.38582 1.39913 1.40876 1.41181 1.41845 1.42414 1.42953 1.43452 1.44806 1.45640 1.46197 1.46773 1.48063 1.48633 1.49088 1.49595 1.50351 1.51303 1.51505 1.51588 1.52271 1.53212 1.54516 1.55931 1.56328 1.57513 1.58724 1.59520 1.60524 1.61694 1.62456 1.64058 1.64600 1.66058 1.68873 1.69776 1.70283 1.73678 1.74448 1.76074 1.76492 1.77777 1.79463 1.80762 1.83876 1.84702 1.85798 1.87346 1.88675 1.90038 1.91513 1.92222 1.92874 1.93362 1.94512 1.95850 1.96834 1.97708 1.98154 2.00539 2.01140 2.03120 2.03755 2.04315 2.06058 2.06240 2.07684 2.08671 2.10864 2.11870 2.13710 2.14266 2.17170 2.18923 2.19723 2.21890 2.22838 2.24676 2.26793 2.28296 2.29377 2.30477 2.31549 2.34171 2.36215 2.38209 2.40609 2.42876 2.44441 2.46160 2.46960 2.49280 2.51661 2.54510 2.56512 2.61415 2.64096 2.65914 2.67501 2.68328 2.72346 2.73567 2.76721 2.78165 2.79499 2.81800 2.83476 2.84727 2.85492 2.86881 2.88255 2.88438 2.89416 2.90598 2.91090 2.92069 2.93660 2.94935 2.95344 2.96324 2.97385 2.97963 2.99066 2.99378 3.00368 3.01950 3.02390 3.03646 3.05030 3.05120 3.07048 3.07642 3.08757 3.09768 3.10726 3.11905 3.12613 3.14104 3.15194 3.17904 3.18021 3.18611 3.20583 3.21450 3.22170 3.23064 3.24030 3.24667 3.25751 3.26734 3.27404 3.27850 3.28897 3.28960 3.31098 3.31269 3.32963 3.33378 3.34424 3.35738 3.37001 3.38373 3.39740 3.41458 3.41839 3.42513 3.44488 3.49698 3.51875 3.54813 3.55138 3.56503 3.57323 3.58175 3.58943 3.60370 3.62097 3.64581 3.65454 3.66602 3.67130 3.68025 3.70177 3.73605 3.74756 3.75610 3.77408 3.79677 3.79825 3.82646 3.83948 3.85115 3.87044 3.88429 3.89202 3.90109 3.90279 3.91054 3.94599 3.95753 3.97502 3.98574 4.00358 4.02269 4.04305 4.05775 4.07876 4.09167 4.09958 4.11896 4.13793 4.13837 4.16420 4.17846 4.21251 4.22967 4.25575 4.26625 4.28860 4.29294 4.29374 4.30294 4.30707 4.31186 4.31521 4.33503 4.34408 4.35402 4.36705 4.38158 4.39291 4.40021 4.41971 4.43650 4.44616 4.45042 4.46055 4.47043 4.48469 4.49538 4.52260 4.53016 4.55052 4.55313 4.55882 4.56319 4.56466 4.57148 4.59372 4.61015 4.61784 4.62971 4.63684 4.65698 4.66857 4.68140 4.68493 4.69604 4.71129 4.71966 4.74619 4.75651 4.77967 4.78148 4.79989 4.82381 4.84653 4.86708 4.91163 4.91887 4.95728 4.97209 5.00598 5.02033 5.03623 5.07932 5.11887 5.13103 5.17170 5.23246 5.25896 5.28407 5.31531 5.35337 5.40480 5.41305 5.47561 5.48569 5.51305 5.56620 5.57840 5.60647 5.62306 5.63508 5.67993 5.74206 5.74819 5.75642 5.76115 5.78729 5.78771 5.80220 5.80843 5.81507 5.82310 5.85046 5.85189 5.85858 5.89074 5.91270 5.93697 5.94901 6.02126 6.07788 6.16451 6.33701 6.37325 6.47325 6.76055 7.01871 7.12486 7.17757 7.20515 7.21029 7.23284 7.25394 7.29814 7.31405 7.31976 7.33657 7.35878 7.36656 7.38880 7.40241 7.41770 7.43353 7.49511 7.53646 7.56647 7.66083 7.72112 7.74534 7.75060 7.78266 7.81479 7.90605 7.94413 7.96749 7.97587 8.01837 8.03059 8.04531 8.07785 8.09378 8.12334 8.13439 8.16156 8.20492 8.22421 8.30699 8.34345 8.38513 8.44236 8.51447 8.57545 8.60907 10.41056 10.62708 10.63517 10.66512 10.74917 10.86247 11.22961 11.27526 11.32079 11.39805 14.42950 14.44109 14.48175 14.49362 14.58539 14.71386 14.84644 14.99995 15.12490 15.19867 24.23173 24.27230 24.34671 24.35998 24.40322 24.44831 24.52152 24.52735 25.22480 35.99068 36.17135 50.24110 50.52373 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 O O N N C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.590635 -0.748848 -0.541038 -0.896166 -0.149593 -0.120070 -0.059467 -0.121318 -0.327308 0.120733 -0.133922 1.096155 -0.580168 0.132877 0.143723 0.152741 0.125201 0.139713 0.170490 0.286801 0.138028 0.136625 0.122504 0.133035 0.149395 0.151307 0.174837 0.143465 0.164733 0.138135 0.156896 0.141227 0.149911 -0.00000 -2.8255 -2.0413 0.3076 3.4993 -75.6795 -85.1123 -81.6678 -6.0492 0.3021 0.4978 5.1404 -4.2925 -0.8480 -6.0492 0.3021 0.4978 6.2335 -9.0471 -5.2222 -16.1723 -9.3923 -7.5595 1.8205 1.3352 -1.1410 -0.0589 -4318.9584 -873.1005 -377.2576 -11.4380 3.3077 -22.4099 12.3392 5.3423 0.2172 -875.1062 -770.7270 -206.2792 6.7124 -0.8411 1.3670 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTIDUENYA APULGAR 2022-12-16T00:00:00.000 0 Single Point propamocarb CONF66 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-615.2263781 RMSD=4.621e-09 Dipole=1.102508,-0.8187765,-0.0971653 Quadrupole=3.9183649,-3.3396942,-0.5786708,4.3069476,0.9904763,-0.2379823 PG=C01 [X(C9H20N2O2)] 0 -1.6755859702 -0.4516529153 0.6704756016 0 -1.7032885197 1.803483123 0.3244101009 0 2.6915406069 -0.936632226 0.3673597735 0 0.260077876 0.6412349459 0.5430847012 0 2.4003150299 1.4575847488 -0.389081992 0 3.3157769118 0.3882245562 0.2204890173 0 1.1619902485 1.7780575955 0.4539107882 0 3.4712121215 -1.7884592395 1.261410757 0 2.4741143489 -1.5933085694 -0.9208448393 0 -3.1147792232 -0.4810996694 0.5809596099 0 -3.5929020716 -0.5360420257 -0.8646836582 0 -1.0863201518 0.7687286021 0.4985695312 0 -5.1190026801 -0.6322732505 -0.9495072681 0 2.9912432436 2.3742725585 -0.4915577297 0 2.0894286058 1.1767767466 -1.3997162782 0 3.6107105633 0.721135709 1.2212539425 0 4.2448052885 0.3142732847 -0.3755488824 0 1.4757628199 2.0950431408 1.4587410112 0 0.6037869417 2.6066587168 0.0161947567 0 0.6796819046 -0.2610858323 0.7379883375 0 2.9661274116 -2.7485850507 1.3898353659 0 3.5575390181 -1.3168911051 2.2430704872 0 4.4899246624 -1.9840518312 0.8801711668 0 3.4169548267 -1.7544600814 -1.4739577776 0 1.8052505396 -0.9985776429 -1.5439900687 0 1.9996870262 -2.5638221817 -0.759803739 0 -3.5271051512 0.3919385403 1.0923066038 0 -3.4031660945 -1.3831858267 1.1248323867 0 -3.2423156928 0.3628101601 -1.3785613195 0 -3.1291189443 -1.3978343804 -1.3562506607 0 -5.5952065077 0.2370266343 -0.4858687636 0 -5.4525804503 -0.6776793757 -1.9890664608 0 -5.4917945144 -1.5278989043 -0.4417121636