Gaussian 16 GINC-DEPAZ08 APULGAR Optimization phenamacril CONF1 gas EM64L-G16RevC.01 25-Jan-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 28 28 57 57 424 (5D, 7F) 6-311+G(d,p) 78 78 C1[X(C12H12N2O2)] C1[X(C12H12N2O2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 204.1405999999999 0 1 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;3;4;1;2;17;18;19;20;21;22;23;24;25;26;27;28/rA:28nO0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.849,.7016,-.1238;2.3504,-1.4488,-.4946;-.2418,-2.094,-.3878;.1528,2.5667,.5351;-1.8355,-.3628,-.0647;-.4253,-.7901,-.1875;-2.6792,-1.0228,.8262;-2.3384,.6685,-.8515;.6166,.1115,-.0744;-4.0081,-.6466,.9352;-3.6706,1.0323,-.7487;-4.5058,.3788,.1452;2.0025,-.3089,-.2507;4.2475,.4411,-.2574;4.8549,-.1041,1.0179;.3552,1.4649,.2599;-2.2883,-1.8103,1.4585;-1.691,1.182,-1.5491;-4.6529,-1.1505,1.6425;-4.0548,1.8326,-1.3661;-5.5438,.6719,.2294;4.4294,-.2341,-1.0952;4.6801,1.4098,-.5035;.702,-2.4396,-.5037;-1.025,-2.6773,-.6185;5.9346,-.1954,.8939;4.6719,.5634,1.8594;4.4643,-1.0904,1.2618; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-4718730/Gau-1846.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-4718730/" chk=/home/apulgar/almacen/pesticidas/B/phenamacril/gaussian/gas/CONF1/opt-b3lyp #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 phenamacril CONF1 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 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 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 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 3 3 3 4 5 5 5 6 7 7 8 8 9 9 10 10 11 11 12 14 14 14 15 15 15 13 14 13 6 24 25 16 6 7 8 9 10 17 11 18 13 16 12 19 12 20 21 15 22 23 26 27 28 1.3244 1.4288 1.2165 1.3319 1.0118 1.0034 1.1536 1.4786 1.3933 1.3912 1.3825 1.3854 1.0829 1.3847 1.0814 1.459 1.4184 1.3868 1.0817 1.387 1.0814 1.0818 1.5141 1.0912 1.0891 1.0906 1.0896 1.0885 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 6 6 24 6 6 7 3 3 5 5 5 10 5 5 11 6 6 13 7 7 12 8 8 12 10 10 11 1 1 2 1 1 1 15 15 22 14 14 14 26 26 27 1 3 3 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 14 24 25 25 7 8 8 5 9 9 10 17 17 11 18 18 13 16 16 12 19 19 12 20 20 11 21 21 2 9 9 15 22 23 22 23 23 26 27 28 27 28 28 118.5208 118.6935 119.7482 120.2096 119.5843 120.8002 119.5966 115.2644 123.1575 121.5674 120.1661 119.9519 119.8523 120.0336 120.0274 119.9375 121.2028 120.1775 118.5898 120.0159 119.7866 120.1961 120.2258 119.5928 120.1806 119.957 120.025 120.0174 123.4653 112.0651 124.468 112.3043 110.3494 104.3411 110.9188 110.5665 108.095 109.3601 111.2554 111.7784 107.7814 107.7502 108.7727 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A44 A45 4 4 16 16 9 9 8 8 -1 -2 180.5315 estimate D2E/DX2|estimate D2E/DX2 179.9849 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 14 14 13 13 13 24 24 25 25 7 7 8 8 6 6 8 8 6 6 7 7 3 3 5 5 5 5 17 17 5 5 18 18 6 6 16 16 7 7 19 19 8 8 20 20 1 1 1 22 22 22 23 23 23 1 1 1 1 1 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 14 14 14 14 14 13 13 14 14 14 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 2 9 15 22 23 5 9 5 9 3 9 3 9 10 17 10 17 11 18 11 18 13 16 13 16 12 19 12 19 12 20 12 20 1 2 1 2 11 21 11 21 10 21 10 21 26 27 28 26 27 28 26 27 28 -1.0729 179.3745 -81.5955 42.7202 158.6165 178.4083 -2.7663 11.6345 -169.54 51.0044 -127.8415 -127.409 53.745 -178.9498 3.0371 -0.5171 -178.5301 178.295 -1.264 -0.1183 -179.6773 3.7627 -174.2206 -177.484 4.5327 0.7494 -178.8226 178.7645 -0.8076 0.5222 -179.7939 -179.9184 -0.2345 179.0429 -0.5044 -2.9426 177.5101 -0.3452 179.9295 179.2251 -0.5002 -0.2913 179.4341 -179.9733 -0.248 -174.6448 -55.6982 66.1222 61.3555 -179.6978 -57.8774 -58.5495 60.3972 -177.7824 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 440 A 424 A 672 440 1023.9683294501 28 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= 424 RedAO= T EigKep= 2.39D-06 NBF= 424 NBsUse= 423 1.00D-06 EigRej= 6.35D-07 NBFU= 423 Berny optimization. local minimum Step number 10 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00564 0.00874 0.01302 0.01369 0.01840 0.01980 0.02010 0.02064 0.02207 0.02238 0.02261 0.02262 0.02269 0.02274 0.02279 0.02302 0.02449 0.02673 0.02914 0.05012 0.05286 0.05703 0.05857 0.07384 0.08636 0.10354 0.11611 0.13898 0.14637 0.15825 0.15943 0.15994 0.16000 0.16000 0.16001 0.16004 0.16015 0.16043 0.21277 0.21999 0.22005 0.23076 0.23952 0.24745 0.24994 0.25016 0.25323 0.27130 0.29520 0.30279 0.32368 0.34568 0.34790 0.34825 0.34913 0.34992 0.35169 0.35662 0.35780 0.35803 0.35839 0.35984 0.37251 0.42718 0.43141 0.43317 0.45642 0.47034 0.47130 0.47597 0.47866 0.48754 0.50952 0.55402 0.58629 0.72495 0.94936 1.31207 -6.20960539e-08 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 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 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 2.53576 2.74105 2.31853 2.54124 1.92131 1.90150 2.18691 2.80909 2.64891 2.64447 2.63175 2.63049 2.04891 2.62921 2.04535 2.77092 2.68563 2.63438 2.04821 2.63473 2.04775 2.04843 2.87156 2.06224 2.05959 2.06697 2.06417 2.06185 2.05086 2.06381 2.08569 2.11146 2.08565 2.11302 2.08418 2.01435 2.13347 2.13517 2.09910 2.08946 2.09412 2.09618 2.09185 2.09515 2.11163 2.10251 2.06848 2.09487 2.09034 2.09795 2.09928 2.08677 2.09713 2.09269 2.09518 2.09530 2.14465 1.96352 2.17501 1.94020 1.90224 1.81044 1.94648 1.94905 1.91032 1.91419 1.92962 1.93041 1.89266 1.89188 1.90428 3.14441 3.13897 -0.03375 3.11139 -1.42642 0.72594 2.75976 3.11324 -0.04934 0.19431 -2.96827 0.84618 -2.27440 -2.26765 0.89495 -3.12150 0.05431 -0.00721 -3.11458 3.11112 -0.02901 -0.00274 3.14031 0.06322 -3.04185 -3.10081 0.07731 0.01156 -3.12153 3.11884 -0.01425 0.00835 -3.13831 -3.13470 0.00182 3.10894 -0.02903 -0.06847 3.07674 -0.00593 3.14123 3.12712 -0.00891 -0.00402 3.13200 -3.14052 -0.00449 -3.06565 -0.97942 1.13179 1.09072 -3.10624 -0.99503 -1.05285 1.03337 -3.13860 -0.00001 0.00003 -0.00001 0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00003 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 -0.00002 -0.00002 -0.00000 -0.00002 -0.00001 -0.00001 0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 0.00002 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00003 0.00002 0.00001 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00002 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 0.00001 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 -0.00015 0.00002 -0.00005 -0.00005 -0.00000 0.00000 -0.00002 -0.00007 0.00001 -0.00001 0.00003 -0.00002 0.00001 -0.00001 0.00001 0.00002 0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00011 -0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00003 -0.00013 0.00002 0.00002 -0.00005 0.00002 0.00005 -0.00007 0.00003 0.00001 -0.00004 0.00003 0.00002 -0.00005 0.00008 -0.00007 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00001 -0.00002 0.00001 0.00001 0.00006 -0.00003 -0.00003 -0.00001 -0.00002 -0.00003 0.00005 0.00002 -0.00002 0.00002 0.00007 0.00008 -0.00005 -0.00009 -0.00003 0.00009 -0.00003 0.00007 -0.00006 -0.00013 -0.00008 -0.00013 -0.00007 -0.00009 0.00047 0.00045 -0.00050 -0.00048 -0.00051 -0.00049 0.00001 0.00001 0.00001 0.00001 0.00003 0.00004 0.00002 0.00004 0.00021 0.00022 0.00018 0.00020 -0.00003 -0.00004 -0.00003 -0.00004 -0.00004 -0.00005 -0.00005 -0.00007 -0.00014 -0.00026 -0.00015 -0.00028 0.00002 0.00001 0.00002 0.00002 0.00002 0.00002 0.00003 0.00004 -0.00011 -0.00012 -0.00006 -0.00012 -0.00013 -0.00007 -0.00015 -0.00015 -0.00009 0.00011 0.00013 0.00006 0.00008 0.00000 -0.00001 0.00002 0.00003 -0.00000 -0.00001 -0.00006 -0.00002 -0.00002 -0.00002 -0.00003 0.00002 -0.00006 -0.00004 -0.00001 -0.00003 -0.00001 -0.00001 0.00009 -0.00001 0.00000 -0.00004 -0.00001 -0.00001 0.00005 -0.00008 -0.00009 0.00003 0.00000 -0.00001 0.00001 0.00003 -0.00014 0.00012 -0.00001 -0.00001 0.00002 -0.00002 -0.00001 0.00003 -0.00004 0.00009 -0.00004 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00000 -0.00018 0.00011 0.00007 -0.00004 -0.00001 0.00010 -0.00007 0.00001 0.00003 -0.00001 -0.00007 -0.00009 0.00006 0.00009 0.00003 -0.00012 0.00005 -0.00009 -0.00004 0.00012 0.00000 0.00008 -0.00029 -0.00013 0.00044 0.00060 0.00018 0.00002 0.00006 -0.00010 -0.00003 0.00004 0.00008 0.00016 -0.00003 0.00008 -0.00014 -0.00004 0.00008 -0.00003 0.00026 0.00014 0.00002 0.00005 -0.00006 -0.00003 0.00011 0.00013 0.00000 0.00003 0.00003 0.00008 0.00015 0.00019 -0.00005 -0.00000 -0.00009 -0.00004 -0.00001 -0.00006 -0.00004 -0.00009 -0.00009 -0.00007 -0.00014 -0.00000 0.00002 -0.00005 0.00001 0.00004 -0.00003 -0.00004 0.00015 0.00001 0.00003 0.00000 -0.00001 0.00000 -0.00003 0.00001 -0.00002 -0.00004 -0.00004 -0.00002 -0.00003 -0.00002 0.00004 -0.00005 -0.00003 -0.00001 -0.00004 -0.00001 -0.00001 -0.00001 -0.00003 -0.00000 -0.00002 -0.00002 -0.00000 0.00008 -0.00009 -0.00006 -0.00010 0.00002 0.00001 -0.00003 0.00005 -0.00009 0.00005 0.00002 -0.00000 -0.00002 0.00001 0.00001 -0.00002 0.00004 0.00002 -0.00005 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00000 -0.00001 0.00000 0.00001 -0.00012 0.00009 0.00003 -0.00005 -0.00003 0.00007 -0.00002 0.00002 0.00000 0.00002 -0.00000 -0.00002 0.00001 -0.00001 0.00000 -0.00003 0.00002 -0.00002 -0.00010 -0.00000 -0.00007 -0.00005 -0.00036 -0.00022 0.00091 0.00105 -0.00033 -0.00047 -0.00045 -0.00058 -0.00003 0.00005 0.00009 0.00017 0.00000 0.00012 -0.00012 0.00000 0.00029 0.00019 0.00044 0.00034 -0.00001 0.00001 -0.00009 -0.00007 0.00007 0.00008 -0.00005 -0.00004 -0.00010 -0.00018 -0.00001 -0.00008 -0.00004 0.00001 -0.00006 -0.00002 0.00001 -0.00004 -0.00001 -0.00005 -0.00021 -0.00018 -0.00020 -0.00012 -0.00010 -0.00011 -0.00013 -0.00011 -0.00012 2.53572 2.74120 2.31854 2.54127 1.92132 1.90149 2.18692 2.80906 2.64892 2.64445 2.63171 2.63046 2.04890 2.62918 2.04534 2.77096 2.68558 2.63435 2.04820 2.63469 2.04774 2.04842 2.87155 2.06222 2.05959 2.06695 2.06415 2.06185 2.05093 2.06371 2.08563 2.11136 2.08567 2.11304 2.08415 2.01440 2.13337 2.13521 2.09911 2.08946 2.09410 2.09620 2.09186 2.09513 2.11167 2.10253 2.06843 2.09487 2.09034 2.09794 2.09929 2.08676 2.09713 2.09268 2.09518 2.09531 2.14453 1.96360 2.17505 1.94015 1.90221 1.81051 1.94646 1.94907 1.91032 1.91421 1.92961 1.93039 1.89267 1.89187 1.90428 3.14438 3.13899 -0.03377 3.11130 -1.42642 0.72587 2.75971 3.11288 -0.04956 0.19522 -2.96722 0.84586 -2.27487 -2.26810 0.89437 -3.12153 0.05436 -0.00711 -3.11441 3.11112 -0.02889 -0.00286 3.14032 0.06351 -3.04166 -3.10036 0.07765 0.01154 -3.12152 3.11875 -0.01432 0.00842 -3.13823 -3.13476 0.00178 3.10884 -0.02921 -0.06848 3.07666 -0.00597 3.14124 3.12706 -0.00892 -0.00401 3.13196 -3.14052 -0.00454 -3.06585 -0.97961 1.13159 1.09060 -3.10635 -0.99514 -1.05299 1.03325 -3.13873 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000033 0.000008 0.001359 0.000404 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.994557e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 2 3 3 3 4 5 5 5 6 7 7 8 8 9 9 10 10 11 11 12 14 14 14 15 15 15 13 14 13 6 24 25 16 6 7 8 9 10 17 11 18 13 16 12 19 12 20 21 15 22 23 26 27 28 1.3419 1.4505 1.2269 1.3448 1.0167 1.0062 1.1573 1.4865 1.4017 1.3994 1.3927 1.392 1.0842 1.3913 1.0824 1.4663 1.4212 1.3941 1.0839 1.3942 1.0836 1.084 1.5196 1.0913 1.0899 1.0938 1.0923 1.0911 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 6 6 24 6 6 7 3 3 5 5 5 10 5 5 11 6 6 13 7 7 12 8 8 12 10 10 11 1 1 2 1 1 1 15 15 22 14 14 14 26 26 27 1 3 3 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 14 24 25 25 7 8 8 5 9 9 10 17 17 11 18 18 13 16 16 12 19 19 12 20 20 11 21 21 2 9 9 15 22 23 22 23 23 26 27 28 27 28 28 117.5054 118.2474 119.5012 120.9779 119.4989 121.0673 119.4149 115.4138 122.2387 122.3361 120.2695 119.7172 119.9842 120.1025 119.8543 120.0431 120.9877 120.4647 118.5154 120.0272 119.7676 120.2035 120.2796 119.5631 120.1567 119.9024 120.0452 120.0516 122.8796 112.5011 124.6189 111.1654 108.9901 103.7305 111.5249 111.6721 109.4532 109.675 110.5588 110.6042 108.4415 108.3967 109.107 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A44 4 16 9 8 -1 180.1615 -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 14 14 13 13 13 24 24 25 25 7 7 8 8 6 6 8 8 6 6 7 7 3 3 5 5 5 5 17 17 5 5 18 18 6 6 16 16 7 7 19 19 8 8 20 20 1 1 1 22 22 22 23 23 1 1 1 1 1 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 14 14 14 14 13 13 14 14 14 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 2 9 15 22 23 5 9 5 9 3 9 3 9 10 17 10 17 11 18 11 18 13 16 13 16 12 19 12 19 12 20 12 20 1 2 1 2 11 21 11 21 10 21 10 21 26 27 28 26 27 28 26 27 -1.9337 178.2698 -81.7278 41.5935 158.1225 178.3756 -2.8268 11.1333 -170.0692 48.4827 -130.3135 -129.9268 51.277 -178.8488 3.1117 -0.4128 -178.4523 178.2538 -1.6624 -0.157 179.9268 3.6224 -174.2852 -177.663 4.4293 0.6621 -178.8507 178.6963 -0.8165 0.4786 -179.8119 -179.6053 0.1042 178.1291 -1.6632 -3.9233 176.2844 -0.3399 179.9791 179.1707 -0.5102 -0.2306 179.4504 -179.9383 -0.2573 -175.6486 -56.1169 64.8468 62.4937 -177.9746 -57.0109 -60.3241 59.2076 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0246897440 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 204.1405999999999 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AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;3;4;1;2;17;18;19;20;21;22;23;24;25;26;27;28/rA:28nO0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.8879,.7215,-.1659;2.3647,-1.4528,-.4695;-.2221,-2.0844,-.3717;.1767,2.6107,.4942;-1.8468,-.3529,-.0619;-.4247,-.7684,-.1833;-2.6985,-1.0518,.8047;-2.3579,.7041,-.8234;.6274,.1384,-.083;-4.0388,-.6916,.9129;-3.7009,1.0528,-.7206;-4.5428,.359,.1477;2.0172,-.2953,-.2579;4.2991,.4077,-.2843;4.8614,-.0972,1.034;.3768,1.5005,.2361;-2.3023,-1.8551,1.4156;-1.7063,1.2494,-1.494;-4.6857,-1.2255,1.5994;-4.088,1.8707,-1.3166;-5.5865,.6396,.2315;4.4346,-.3229,-1.0835;4.751,1.355,-.5781;.7334,-2.4127,-.4856;-1.0036,-2.6802,-.5879;5.9399,-.2524,.9391;4.6857,.6302,1.8297;4.3998,-1.0467,1.3098; 0.000000 2.256864 0.000000 4.193754 2.664592 0.000000 3.369789 4.714641 4.790875 0.000000 4.856240 4.371845 2.394546 3.631353 0.000000 3.632345 2.886415 1.344764 3.498425 1.486509 0.000000 5.940978 5.236494 2.929666 4.666580 1.401744 2.495326 0.000000 5.286873 5.203887 3.541397 3.434420 1.399391 2.512959 2.418672 0.000000 2.335949 2.387360 2.397078 2.578435 2.522668 1.392662 3.642348 3.127353 0.000000 7.151212 6.595078 4.261120 5.371263 2.422735 3.777412 1.391998 2.790754 4.842959 0.000000 6.620392 6.567509 4.697380 4.351830 2.418075 3.786575 2.785700 1.391317 4.469536 2.413547 0.000000 7.446122 7.167763 4.990825 5.240532 2.796210 4.282369 2.413123 2.415755 5.180036 1.394056 1.394240 0.000000 1.341864 1.226912 2.868450 3.521041 3.869390 2.488434 4.892770 4.523231 1.466308 6.180790 5.892982 6.604938 0.000000 1.450501 2.690318 5.163310 4.738500 6.196842 4.869140 7.230730 6.685372 3.687054 8.494845 8.037809 8.852564 2.387959 0.000000 2.450447 3.214221 5.636152 5.437854 6.801941 5.465845 7.623378 7.497314 4.385134 8.920778 8.815496 9.456806 3.130143 1.519566 0.000000 2.659684 3.629206 3.685007 1.157265 2.910063 2.442580 4.036729 3.038991 1.421174 4.976022 4.212297 5.051048 2.481827 4.104771 4.827030 0.000000 6.006560 5.049406 2.752133 5.190161 2.155753 2.694969 1.084238 3.400886 3.847525 2.149830 3.869745 3.395536 4.887891 7.182562 7.386066 4.452973 0.000000 4.811373 4.992451 3.817922 3.058067 2.153544 2.726083 3.400545 1.082355 2.944730 3.873102 2.148283 3.396068 4.216412 6.183599 7.165085 2.719513 4.296368 0.000000 8.016672 7.351217 4.954467 6.291301 3.403024 4.641427 2.147220 3.874540 5.737610 1.083867 3.397396 2.153698 7.017354 9.324324 9.630124 5.909203 2.472016 4.956866 0.000000 7.163025 7.307645 5.610852 4.691968 3.397310 4.654998 3.869319 2.144228 5.172856 3.396861 1.083624 2.153168 6.564005 8.576170 9.459928 4.741645 4.953355 2.467847 4.294933 0.000000 8.484089 8.251693 6.046503 6.096580 3.880184 5.366343 3.395466 3.397174 6.241994 2.152117 2.152352 1.083984 7.676489 9.901744 10.504466 6.025123 4.290813 4.290078 2.482066 2.481458 0.000000 2.079675 2.436857 5.029383 5.406025 6.364074 4.962100 7.414769 6.874644 3.963414 8.713226 8.258980 9.087056 2.554716 1.091291 2.171835 4.640227 7.347089 6.352308 9.549521 8.803561 10.152733 0.000000 2.010541 3.686464 6.050113 4.863192 6.834823 5.608311 7.949870 7.142827 4.327701 9.147227 8.458474 9.375105 3.209363 1.089889 2.172593 4.451659 8.001814 6.522790 10.022569 8.884822 10.393762 1.780729 0.000000 3.816682 1.892817 1.016716 5.148183 3.328632 2.033784 3.910894 4.402783 2.584831 5.262280 5.632688 5.993442 2.486564 4.550767 4.970945 3.995050 3.625046 4.514377 5.926500 6.502661 7.054855 4.292282 5.508634 0.000000 5.185899 3.586953 1.006230 5.527843 2.530571 2.038033 2.731969 3.652769 3.295411 3.926695 4.607306 4.722632 3.862845 6.143821 6.610618 4.479086 2.526127 4.093397 4.523058 5.545741 5.717884 5.947863 7.028414 1.760499 0.000000 3.388847 4.025777 6.560826 6.450583 7.851475 6.483448 8.676407 8.536677 5.424010 9.988383 9.869288 10.530274 4.101541 2.150506 1.093796 5.874916 8.410116 8.163330 10.690510 10.495524 11.582472 2.522217 2.509834 5.814109 7.512549 0.000000 2.687540 3.874505 6.025034 5.102623 6.871561 5.667879 7.642392 7.527031 4.513262 8.871490 8.775913 9.384372 3.512214 2.160554 1.092311 4.675787 7.428322 7.231027 9.556113 9.402996 10.395713 3.075419 2.515403 5.499064 7.012226 1.773535 0.000000 2.754979 2.733532 5.026536 5.645879 6.433002 5.057991 7.116305 7.299461 4.192262 8.455369 8.611095 9.126662 2.949434 2.160201 1.091085 4.881072 6.751540 7.100527 9.091907 9.351619 10.184870 2.500541 3.074972 4.304842 5.955391 1.772042 1.778720 0.000000 C12H12N2O2 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 0 204.1405999999999 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;3;4;1;2;17;18;19;20;21;22;23;24;25;26;27;28/rA:28nO0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.8626,.7334,-.1878;2.3382,-1.4349,-.5298;-.2476,-2.0697,-.4266;.1551,2.6079,.5272;-1.8709,-.3455,-.0724;-.4495,-.7578,-.2115;-2.7164,-1.0615,.7863;-2.3876,.7258,-.8098;.603,.1475,-.1008;-4.056,-.7042,.9107;-3.73,1.0716,-.691;-4.5656,.3608,.1694;1.9916,-.2819,-.2935;4.2731,.4228,-.3218;4.8445,-.1073,.9826;.354,1.503,.2463;-2.3157,-1.8763,1.3789;-1.7408,1.2843,-1.4741;-4.698,-1.2516,1.591;-4.1216,1.9008,-1.2684;-5.6089,.639,.2657;4.4034,-.2922,-1.1359;4.7225,1.3758,-.6003;.7073,-2.3952,-.5534;-1.0303,-2.6616,-.649;5.9225,-.2601,.8773;4.6739,.6044,1.7934;4.3853,-1.0622,1.2431; 1.3352622 0.2711568 0.2413640 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= 439 439 439 439 439 MxSgAt= 28 MxSgA2= 28. 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= 424 RedAO= T EigKep= 2.40D-06 NBF= 424 NBsUse= 423 1.00D-06 EigRej= 6.50D-07 NBFU= 423 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= 439 439 439 439 439 MxSgAt= 28 MxSgA2= 28. 1 -6.53574922e-01 -1.67448205e+00 -3.98653778e-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 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.002551955 0.012665511 0.001835295 0.005689515 -0.015227402 -0.002916669 0.002511379 -0.010926747 -0.001444825 -0.001629443 0.008217318 0.001844521 0.001949963 -0.000682069 -0.000450383 -0.004296161 0.006260732 0.000928163 0.000746548 -0.004135391 0.003694115 0.001827932 0.003141963 -0.004283841 0.000430457 0.003609321 0.000888824 -0.003114805 -0.002542701 0.003381161 -0.001541172 0.003837282 -0.003005979 -0.005454941 0.001539787 0.000450626 -0.009813953 0.002208938 0.000749390 0.011524400 0.000072164 -0.003035280 0.001575925 -0.001691530 0.003280651 0.001508087 -0.005277750 -0.000793005 0.000784457 -0.000760795 0.000305513 0.000875906 0.000396963 -0.000175293 -0.000961544 -0.000738658 0.001054209 -0.000626605 0.001190041 -0.000943019 -0.001543833 0.000435856 0.000151697 -0.002461187 -0.001391500 -0.000552406 -0.000640207 0.001591119 -0.000095400 0.003441668 -0.000716822 -0.000543068 -0.002474224 -0.001307405 -0.000092409 0.002329921 -0.000075219 -0.000638350 -0.001224065 0.001803045 0.000993029 -0.001965973 -0.001496050 -0.000587268 0.015227402 0.003812383 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -724.689104873737 -724.689109667336 -0.000004793600 -724.689109646240 0.000000021096 -724.689109740813 -0.000000094573 -724.689109752637 -0.000000011824 -724.689109754163 -0.000000001526 -724.689109754358 -0.000000000195 -724.689109754408 -0.000000000050 -724.689109754393 0.000000000015 -724.689109754398 -0.000000000005 -724.689109754 10 7.216924539379e+02 -3.725156321444e+03 1.260722403783e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246330154 LenY= 4246136113 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) PT30467.500S 2023-01-25T07:07:01.000 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 O O N N C C C C C C C C C C C C H H H H H H H H H H H H -0.007698 -0.328777 -0.405894 -0.233284 1.604790 -0.055912 -0.545481 -0.682977 0.777325 -0.161844 -0.224622 -0.196926 0.308099 -0.225127 -0.296717 -1.352302 0.136484 0.141267 0.131382 0.134400 0.132618 0.164469 0.161983 0.320299 0.258265 0.139249 0.149511 0.157421 -0.00000 -19.17052 -19.11839 -14.36224 -14.29405 -10.31480 -10.27273 -10.23295 -10.21382 -10.20971 -10.20239 -10.19882 -10.19779 -10.19764 -10.19724 -10.19518 -10.16876 -1.11488 -1.02824 -0.97130 -0.89670 -0.88198 -0.81814 -0.78686 -0.77281 -0.76431 -0.68783 -0.65605 -0.63228 -0.62015 -0.58844 -0.57954 -0.53748 -0.53595 -0.51974 -0.49421 -0.48310 -0.47607 -0.46801 -0.45878 -0.44722 -0.43963 -0.42257 -0.40443 -0.39485 -0.38392 -0.37820 -0.37506 -0.36976 -0.35393 -0.34876 -0.34754 -0.33381 -0.31288 -0.29177 -0.28151 -0.27752 -0.24014 -0.07020 -0.03643 -0.02010 -0.01106 0.00588 0.00959 0.01538 0.02047 0.02820 0.02917 0.03365 0.03834 0.04137 0.04443 0.05184 0.05977 0.06198 0.06822 0.07141 0.07722 0.08204 0.08772 0.08980 0.09363 0.09560 0.10603 0.11172 0.11262 0.12094 0.12224 0.12326 0.13042 0.13794 0.14139 0.14454 0.14621 0.15181 0.15893 0.16188 0.16613 0.16711 0.17166 0.17727 0.18211 0.18275 0.18426 0.19378 0.19430 0.19512 0.19764 0.20391 0.20708 0.21119 0.21693 0.22072 0.22467 0.22630 0.23054 0.23336 0.23561 0.24117 0.24381 0.24527 0.25323 0.25553 0.26022 0.26480 0.26824 0.27558 0.27913 0.28341 0.28996 0.29666 0.30046 0.30287 0.30937 0.31163 0.31622 0.32586 0.32841 0.33223 0.33716 0.34071 0.34326 0.34675 0.35538 0.37107 0.37722 0.38193 0.39201 0.41322 0.42271 0.43270 0.44241 0.45208 0.48394 0.48559 0.49793 0.50752 0.51571 0.52276 0.52431 0.53201 0.53578 0.54868 0.55845 0.56549 0.57104 0.58809 0.59514 0.60559 0.60817 0.61443 0.61885 0.63356 0.63499 0.64187 0.64882 0.66211 0.67154 0.67416 0.67729 0.68101 0.68512 0.69281 0.69773 0.70530 0.70976 0.71466 0.71964 0.72885 0.73893 0.74470 0.75877 0.76408 0.76819 0.78078 0.79428 0.80207 0.81762 0.82068 0.82923 0.85302 0.85368 0.87118 0.87748 0.88245 0.89195 0.91199 0.91457 0.92707 0.93499 0.94938 0.96380 0.96492 0.97267 0.98689 1.00208 1.01289 1.02224 1.02793 1.04734 1.05956 1.06447 1.06936 1.09257 1.09513 1.11088 1.12311 1.14168 1.16325 1.16919 1.18460 1.18681 1.21383 1.21695 1.26143 1.28030 1.28913 1.29951 1.31022 1.33104 1.35215 1.35443 1.39559 1.44313 1.44517 1.46512 1.46985 1.47899 1.49387 1.50956 1.52173 1.52629 1.52917 1.53744 1.54548 1.54707 1.56223 1.56458 1.57909 1.59494 1.60244 1.62292 1.63672 1.64064 1.64908 1.66923 1.67454 1.68365 1.69678 1.71449 1.72313 1.73125 1.73935 1.74984 1.76294 1.76677 1.79039 1.79553 1.81196 1.83705 1.84321 1.86280 1.88495 1.90086 1.90922 1.92080 1.92519 1.93157 1.94153 1.94992 1.95780 1.96642 1.98020 2.00221 2.01489 2.04402 2.05534 2.06276 2.07477 2.08757 2.11171 2.12547 2.14018 2.16399 2.19643 2.23558 2.25583 2.26956 2.29842 2.31892 2.33332 2.34366 2.37820 2.38960 2.40740 2.41759 2.44262 2.45639 2.48299 2.48403 2.49407 2.53168 2.57584 2.58073 2.58482 2.61578 2.61823 2.62814 2.64391 2.66036 2.66818 2.67631 2.68888 2.70251 2.70770 2.71491 2.74307 2.74802 2.76289 2.76876 2.79227 2.80337 2.81289 2.82671 2.84125 2.84607 2.85534 2.87175 2.87898 2.88606 2.89215 2.91677 2.92189 2.92621 2.97428 2.98328 3.00863 3.05481 3.06117 3.07330 3.08477 3.11867 3.12348 3.15706 3.18035 3.19641 3.19975 3.22139 3.24135 3.28292 3.30158 3.34677 3.36133 3.37027 3.44199 3.48807 3.51125 3.54375 3.60723 3.64252 3.65994 3.67326 3.80534 3.82008 3.85429 3.88928 3.94110 3.97137 4.01193 4.02429 4.03020 4.10071 4.13226 4.14036 4.15007 4.19259 4.24342 4.42514 4.65440 4.77627 4.83097 4.98738 5.03125 5.07016 5.29216 5.36978 5.67528 5.89928 23.58490 23.72971 23.85218 23.86327 23.92539 23.94118 23.96898 24.00408 24.06955 24.08091 24.17576 24.51128 35.64785 35.92068 49.91080 50.03883 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 O O N N C C C C C C C C C C C C H H H H H H H H H H H H -0.017448 -0.324401 -0.404718 -0.225677 1.670371 -0.043595 -0.580762 -0.754300 0.863194 -0.149559 -0.198715 -0.222541 0.256241 -0.217562 -0.298242 -1.402790 0.139299 0.145363 0.133050 0.136528 0.134486 0.167850 0.163634 0.323351 0.258222 0.140016 0.150505 0.158201 -0.00000 -6.93130660e-01 -1.68213566e+00 -3.96672688e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.7618 -4.2756 -1.0082 4.7329 -71.9823 -101.2117 -93.9205 3.6342 -0.1459 -5.7191 17.0559 -12.1735 -4.8824 3.6342 -0.1459 -5.7191 31.7595 -63.3098 -3.9339 -10.7713 21.2753 9.2940 8.8223 -4.5779 -14.7630 8.2740 -4256.7243 -948.8283 -326.5913 -2.0848 -73.2249 17.1194 -16.5183 -10.8784 -8.1827 -964.6509 -872.7780 -198.0080 -55.6226 9.6420 7.0948 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -724.6891098 5.389E-9 1.133E-5 12.6843862,-9.2155291,-3.4688571,2.7181613,-0.0524113,-4.1254376 C01 [X(C12H12N2O2)] -0.6913526 -1.6892021 -0.3687648 -0.000011467 -0.000035063 -0.000000200 0.000014319 0.000016172 0.000003076 0.000003036 -0.000019154 0.000029944 -0.000002528 -0.000006656 -0.000000340 -0.000004380 -0.000001996 -0.000012733 0.000001313 0.000033270 0.000006106 -0.000012224 0.000004340 -0.000002354 -0.000003016 0.000003609 0.000015327 -0.000033482 -0.000017361 -0.000001420 0.000008141 0.000008613 -0.000012415 0.000002410 -0.000012850 0.000012308 0.000014760 -0.000004467 -0.000002828 -0.000026720 0.000021197 -0.000008042 0.000017942 0.000012289 -0.000012059 0.000012436 -0.000006026 0.000010773 0.000011052 -0.000011860 -0.000003157 -0.000002492 0.000007517 -0.000001861 -0.000003327 -0.000003497 0.000003719 0.000001876 0.000003466 -0.000003266 0.000000624 -0.000004605 0.000002414 0.000005514 -0.000000991 0.000000837 0.000001991 0.000004972 0.000007195 0.000007538 -0.000004176 -0.000000132 -0.000003145 0.000002530 -0.000005322 0.000009720 0.000010720 -0.000018013 -0.000011946 0.000000925 0.000000172 0.000000857 -0.000004920 -0.000006370 0.000001195 0.000004001 -0.000001361 204.1405999999999 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;3;4;1;2;17;18;19;20;21;22;23;24;25;26;27;28/rA:28nO0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.8879,.7215,-.1659;2.3647,-1.4528,-.4695;-.2221,-2.0844,-.3717;.1767,2.6107,.4942;-1.8468,-.3529,-.0619;-.4247,-.7684,-.1833;-2.6985,-1.0518,.8047;-2.3579,.7041,-.8234;.6274,.1384,-.083;-4.0388,-.6916,.9129;-3.7009,1.0527,-.7206;-4.5428,.359,.1477;2.0172,-.2953,-.2579;4.2991,.4077,-.2843;4.8614,-.0972,1.034;.3768,1.5005,.2361;-2.3023,-1.8551,1.4156;-1.7063,1.2494,-1.494;-4.6857,-1.2255,1.5994;-4.088,1.8707,-1.3166;-5.5865,.6396,.2315;4.4346,-.3229,-1.0835;4.751,1.355,-.5781;.7334,-2.4127,-.4856;-1.0036,-2.6802,-.5879;5.9399,-.2524,.9391;4.6857,.6302,1.8297;4.3998,-1.0467,1.3098; Gaussian 16 GINC-DEPAZ08 APULGAR Optimization phenamacril CONF1 gas EM64L-G16RevC.01 78 C1[X(C12H12N2O2)] 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 0 204.1405999999999 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;3;4;1;2;17;18;19;20;21;22;23;24;25;26;27;28/rA:28nO0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.8879,.7215,-.1659;2.3647,-1.4528,-.4695;-.2221,-2.0844,-.3717;.1767,2.6107,.4942;-1.8468,-.3529,-.0619;-.4247,-.7684,-.1833;-2.6985,-1.0518,.8047;-2.3579,.7041,-.8234;.6274,.1384,-.083;-4.0388,-.6916,.9129;-3.7009,1.0528,-.7206;-4.5428,.359,.1477;2.0172,-.2953,-.2579;4.2991,.4077,-.2843;4.8614,-.0972,1.034;.3768,1.5005,.2361;-2.3023,-1.8551,1.4156;-1.7063,1.2494,-1.494;-4.6857,-1.2255,1.5994;-4.088,1.8707,-1.3166;-5.5865,.6396,.2315;4.4346,-.3229,-1.0835;4.751,1.355,-.5781;.7334,-2.4127,-.4856;-1.0036,-2.6802,-.5879;5.9399,-.2524,.9391;4.6857,.6302,1.8297;4.3998,-1.0467,1.3098; Optimization phenamacril CONF1 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 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 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 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 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 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/apulgar/almacen/pesticidas/B/phenamacril/gaussian/gas/CONF1/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 1 1 2 3 3 3 4 5 5 5 6 7 7 8 8 9 9 10 10 11 11 12 14 14 14 15 15 15 13 14 13 6 24 25 16 6 7 8 9 10 17 11 18 13 16 12 19 12 20 21 15 22 23 26 27 28 1.3419 1.4505 1.2269 1.3448 1.0167 1.0062 1.1573 1.4865 1.4017 1.3994 1.3927 1.392 1.0842 1.3913 1.0824 1.4663 1.4212 1.3941 1.0839 1.3942 1.0836 1.084 1.5196 1.0913 1.0899 1.0938 1.0923 1.0911 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 13 6 6 24 6 6 7 3 3 5 5 5 10 5 5 11 6 6 13 7 7 12 8 8 12 10 10 11 1 1 2 1 1 1 15 15 22 14 14 14 26 26 27 1 3 3 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 14 24 25 25 7 8 8 5 9 9 10 17 17 11 18 18 13 16 16 12 19 19 12 20 20 11 21 21 2 9 9 15 22 23 22 23 23 26 27 28 27 28 28 117.5054 118.2474 119.5012 120.9779 119.4989 121.0673 119.4149 115.4138 122.2387 122.3361 120.2695 119.7172 119.9842 120.1025 119.8543 120.0431 120.9877 120.4647 118.5154 120.0272 119.7676 120.2035 120.2796 119.5631 120.1567 119.9024 120.0452 120.0516 122.8796 112.5011 124.6189 111.1654 108.9901 103.7305 111.5249 111.6721 109.4532 109.675 110.5588 110.6042 108.4415 108.3967 109.107 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A44 A45 4 4 16 16 9 9 8 8 -1 -2 180.1615 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 179.8497 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 14 14 13 13 13 24 24 25 25 7 7 8 8 6 6 8 8 6 6 7 7 3 3 5 5 5 5 17 17 5 5 18 18 6 6 16 16 7 7 19 19 8 8 20 20 1 1 1 22 22 22 23 23 23 1 1 1 1 1 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 14 14 14 14 14 13 13 14 14 14 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 2 9 15 22 23 5 9 5 9 3 9 3 9 10 17 10 17 11 18 11 18 13 16 13 16 12 19 12 19 12 20 12 20 1 2 1 2 11 21 11 21 10 21 10 21 26 27 28 26 27 28 26 27 28 -1.9337 178.2698 -81.7278 41.5935 158.1225 178.3756 -2.8268 11.1333 -170.0692 48.4827 -130.3135 -129.9268 51.277 -178.8488 3.1117 -0.4128 -178.4523 178.2538 -1.6624 -0.157 179.9268 3.6224 -174.2852 -177.663 4.4293 0.6621 -178.8507 178.6963 -0.8165 0.4786 -179.8119 -179.6053 0.1042 178.1291 -1.6632 -3.9233 176.2844 -0.3399 179.9791 179.1707 -0.5102 -0.2306 179.4504 -179.9383 -0.2573 -175.6486 -56.1169 64.8468 62.4937 -177.9746 -57.0109 -60.3241 59.2076 -179.8287 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00256 0.00512 0.00609 0.00851 0.01016 0.01543 0.01720 0.01762 0.01838 0.01946 0.01985 0.02209 0.02388 0.02539 0.02681 0.02816 0.02842 0.03138 0.04439 0.04516 0.04598 0.04665 0.06044 0.07408 0.08565 0.09673 0.10393 0.10521 0.11067 0.11682 0.12046 0.12307 0.12377 0.12497 0.12774 0.13288 0.14360 0.16644 0.18006 0.18530 0.19282 0.19394 0.19709 0.20117 0.21825 0.23275 0.24117 0.24839 0.27381 0.28624 0.29694 0.32112 0.32894 0.33458 0.33597 0.33735 0.34430 0.35203 0.35510 0.35611 0.35740 0.35817 0.36037 0.36838 0.40618 0.41280 0.41822 0.42549 0.46125 0.46395 0.47064 0.47888 0.48718 0.50518 0.54360 0.74234 0.78938 1.20616 Angle between quadratic step and forces= 71.42 degrees. 1 2 0.00067007 0.00000047 0.00000046 0.00000029 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 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 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 2.53576 2.74105 2.31853 2.54124 1.92131 1.90150 2.18691 2.80909 2.64891 2.64447 2.63175 2.63049 2.04891 2.62921 2.04535 2.77092 2.68563 2.63438 2.04821 2.63473 2.04775 2.04843 2.87156 2.06224 2.05959 2.06697 2.06417 2.06185 2.05086 2.06381 2.08569 2.11146 2.08565 2.11302 2.08418 2.01435 2.13347 2.13517 2.09910 2.08946 2.09412 2.09618 2.09185 2.09515 2.11163 2.10251 2.06848 2.09487 2.09034 2.09795 2.09928 2.08677 2.09713 2.09269 2.09518 2.09530 2.14465 1.96352 2.17501 1.94020 1.90224 1.81044 1.94648 1.94905 1.91032 1.91419 1.92962 1.93041 1.89266 1.89188 1.90428 3.14441 3.13897 -0.03375 3.11139 -1.42642 0.72594 2.75976 3.11324 -0.04934 0.19431 -2.96827 0.84618 -2.27440 -2.26765 0.89495 -3.12150 0.05431 -0.00721 -3.11458 3.11112 -0.02901 -0.00274 3.14031 0.06322 -3.04185 -3.10081 0.07731 0.01156 -3.12153 3.11884 -0.01425 0.00835 -3.13831 -3.13470 0.00182 3.10894 -0.02903 -0.06847 3.07674 -0.00593 3.14123 3.12712 -0.00891 -0.00402 3.13200 -3.14052 -0.00449 -3.06565 -0.97942 1.13179 1.09072 -3.10624 -0.99503 -1.05285 1.03337 -3.13860 -0.00001 0.00003 -0.00001 0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00003 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 -0.00002 -0.00002 -0.00000 -0.00002 -0.00001 -0.00001 0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 0.00002 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00003 0.00002 0.00001 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00002 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 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00008 -0.00001 0.00011 0.00001 0.00000 -0.00001 -0.00006 0.00000 -0.00002 -0.00008 -0.00005 -0.00003 -0.00004 -0.00002 0.00004 -0.00004 -0.00004 -0.00001 -0.00005 -0.00001 -0.00001 0.00002 -0.00003 -0.00001 -0.00004 -0.00002 -0.00002 0.00008 -0.00021 -0.00021 -0.00029 0.00002 0.00001 -0.00003 0.00001 -0.00009 0.00007 0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00002 0.00006 0.00005 -0.00010 0.00001 0.00001 -0.00002 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00010 0.00005 0.00005 -0.00002 -0.00000 0.00005 -0.00003 0.00001 -0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00001 -0.00006 0.00005 -0.00004 -0.00005 0.00008 0.00003 0.00005 -0.00108 -0.00117 0.00247 0.00237 -0.00089 -0.00079 -0.00094 -0.00085 0.00001 0.00005 0.00007 0.00011 -0.00003 0.00009 -0.00008 0.00004 0.00076 0.00065 0.00066 0.00054 -0.00001 0.00001 -0.00005 -0.00003 0.00005 0.00008 -0.00007 -0.00004 -0.00016 -0.00017 -0.00004 -0.00005 -0.00002 0.00001 -0.00005 -0.00002 0.00000 -0.00003 -0.00003 -0.00006 -0.00016 -0.00016 -0.00016 -0.00012 -0.00012 -0.00012 -0.00011 -0.00010 -0.00010 -0.00004 0.00008 -0.00001 0.00011 0.00001 0.00000 -0.00001 -0.00006 0.00000 -0.00002 -0.00008 -0.00005 -0.00003 -0.00004 -0.00002 0.00004 -0.00004 -0.00004 -0.00001 -0.00005 -0.00001 -0.00001 0.00002 -0.00003 -0.00001 -0.00004 -0.00002 -0.00002 0.00008 -0.00021 -0.00021 -0.00029 0.00002 0.00001 -0.00003 0.00001 -0.00009 0.00007 0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00002 0.00006 0.00005 -0.00010 0.00001 0.00001 -0.00002 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00010 0.00005 0.00005 -0.00002 -0.00000 0.00005 -0.00003 0.00001 -0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00001 -0.00006 0.00005 -0.00004 -0.00005 0.00008 0.00003 0.00005 -0.00108 -0.00117 0.00247 0.00237 -0.00089 -0.00079 -0.00094 -0.00085 0.00001 0.00005 0.00007 0.00011 -0.00003 0.00009 -0.00008 0.00004 0.00076 0.00065 0.00066 0.00054 -0.00001 0.00001 -0.00005 -0.00003 0.00005 0.00008 -0.00007 -0.00004 -0.00016 -0.00017 -0.00004 -0.00005 -0.00002 0.00001 -0.00005 -0.00002 0.00000 -0.00003 -0.00003 -0.00006 -0.00016 -0.00016 -0.00016 -0.00012 -0.00012 -0.00012 -0.00011 -0.00010 -0.00010 2.53572 2.74113 2.31852 2.54135 1.92133 1.90150 2.18691 2.80903 2.64892 2.64445 2.63167 2.63045 2.04889 2.62917 2.04533 2.77096 2.68559 2.63434 2.04820 2.63468 2.04774 2.04842 2.87159 2.06222 2.05959 2.06694 2.06414 2.06184 2.05094 2.06360 2.08548 2.11117 2.08567 2.11303 2.08416 2.01436 2.13338 2.13524 2.09911 2.08944 2.09413 2.09619 2.09186 2.09513 2.11169 2.10256 2.06838 2.09488 2.09034 2.09793 2.09928 2.08677 2.09712 2.09269 2.09518 2.09530 2.14455 1.96357 2.17506 1.94018 1.90223 1.81049 1.94645 1.94905 1.91032 1.91418 1.92961 1.93040 1.89268 1.89189 1.90428 3.14435 3.13902 -0.03379 3.11134 -1.42634 0.72597 2.75981 3.11217 -0.05051 0.19678 -2.96589 0.84530 -2.27519 -2.26859 0.89411 -3.12149 0.05436 -0.00714 -3.11447 3.11109 -0.02892 -0.00282 3.14035 0.06399 -3.04121 -3.10014 0.07785 0.01154 -3.12152 3.11878 -0.01428 0.00840 -3.13823 -3.13477 0.00178 3.10878 -0.02920 -0.06851 3.07669 -0.00595 3.14124 3.12707 -0.00893 -0.00402 3.13197 -3.14054 -0.00455 -3.06581 -0.97958 1.13163 1.09060 -3.10636 -0.99515 -1.05296 1.03327 -3.13870 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000033 0.000008 0.003043 0.000670 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -6.701773e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 440 A 424 A 424 672 440 57 57 1018.0770054971 28 28 28 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 -0.0246515287 0.000000 2.256864 0.000000 4.193754 2.664592 0.000000 3.369789 4.714641 4.790875 0.000000 4.856240 4.371845 2.394546 3.631353 0.000000 3.632345 2.886415 1.344764 3.498425 1.486509 0.000000 5.940978 5.236494 2.929666 4.666580 1.401744 2.495326 0.000000 5.286873 5.203887 3.541397 3.434420 1.399391 2.512959 2.418672 0.000000 2.335949 2.387360 2.397078 2.578435 2.522668 1.392662 3.642348 3.127353 0.000000 7.151212 6.595078 4.261120 5.371263 2.422735 3.777412 1.391998 2.790754 4.842959 0.000000 6.620392 6.567509 4.697380 4.351830 2.418075 3.786575 2.785700 1.391317 4.469536 2.413547 0.000000 7.446122 7.167763 4.990825 5.240532 2.796210 4.282369 2.413123 2.415755 5.180036 1.394056 1.394240 0.000000 1.341864 1.226912 2.868450 3.521041 3.869390 2.488434 4.892770 4.523231 1.466308 6.180790 5.892982 6.604938 0.000000 1.450501 2.690318 5.163310 4.738500 6.196842 4.869140 7.230730 6.685372 3.687054 8.494845 8.037809 8.852564 2.387959 0.000000 2.450447 3.214221 5.636152 5.437854 6.801941 5.465845 7.623378 7.497314 4.385134 8.920778 8.815496 9.456806 3.130143 1.519566 0.000000 2.659684 3.629206 3.685007 1.157265 2.910063 2.442580 4.036729 3.038991 1.421174 4.976022 4.212297 5.051048 2.481827 4.104771 4.827030 0.000000 6.006560 5.049406 2.752133 5.190161 2.155753 2.694969 1.084238 3.400886 3.847525 2.149830 3.869745 3.395536 4.887891 7.182562 7.386066 4.452973 0.000000 4.811373 4.992451 3.817922 3.058067 2.153544 2.726083 3.400545 1.082355 2.944730 3.873102 2.148283 3.396068 4.216412 6.183599 7.165085 2.719513 4.296368 0.000000 8.016672 7.351217 4.954467 6.291301 3.403024 4.641427 2.147220 3.874540 5.737610 1.083867 3.397396 2.153698 7.017354 9.324324 9.630124 5.909203 2.472016 4.956866 0.000000 7.163025 7.307645 5.610852 4.691968 3.397310 4.654998 3.869319 2.144228 5.172856 3.396861 1.083624 2.153168 6.564005 8.576170 9.459928 4.741645 4.953355 2.467847 4.294933 0.000000 8.484089 8.251693 6.046503 6.096580 3.880184 5.366343 3.395466 3.397174 6.241994 2.152117 2.152352 1.083984 7.676489 9.901744 10.504466 6.025123 4.290813 4.290078 2.482066 2.481458 0.000000 2.079675 2.436857 5.029383 5.406025 6.364074 4.962100 7.414769 6.874644 3.963414 8.713226 8.258980 9.087056 2.554716 1.091291 2.171835 4.640227 7.347089 6.352308 9.549521 8.803561 10.152733 0.000000 2.010541 3.686464 6.050113 4.863192 6.834823 5.608311 7.949870 7.142827 4.327701 9.147227 8.458474 9.375105 3.209363 1.089889 2.172593 4.451659 8.001814 6.522790 10.022569 8.884822 10.393762 1.780729 0.000000 3.816682 1.892817 1.016716 5.148183 3.328632 2.033784 3.910894 4.402783 2.584831 5.262280 5.632688 5.993442 2.486564 4.550767 4.970945 3.995050 3.625046 4.514377 5.926500 6.502661 7.054855 4.292282 5.508634 0.000000 5.185899 3.586953 1.006230 5.527843 2.530571 2.038033 2.731969 3.652769 3.295411 3.926695 4.607306 4.722632 3.862845 6.143821 6.610618 4.479086 2.526127 4.093397 4.523058 5.545741 5.717884 5.947863 7.028414 1.760499 0.000000 3.388847 4.025777 6.560826 6.450583 7.851475 6.483448 8.676407 8.536677 5.424010 9.988383 9.869288 10.530274 4.101541 2.150506 1.093796 5.874916 8.410116 8.163330 10.690510 10.495524 11.582472 2.522217 2.509834 5.814109 7.512549 0.000000 2.687540 3.874505 6.025034 5.102623 6.871561 5.667879 7.642392 7.527031 4.513262 8.871490 8.775913 9.384372 3.512214 2.160554 1.092311 4.675787 7.428322 7.231027 9.556113 9.402996 10.395713 3.075419 2.515403 5.499064 7.012226 1.773535 0.000000 2.754979 2.733532 5.026536 5.645879 6.433002 5.057991 7.116305 7.299461 4.192262 8.455369 8.611095 9.126662 2.949434 2.160201 1.091085 4.881072 6.751540 7.100527 9.091907 9.351619 10.184870 2.500541 3.074972 4.304842 5.955391 1.772042 1.778720 0.000000 C12H12N2O2 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 0 204.1405999999999 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;3;4;1;2;17;18;19;20;21;22;23;24;25;26;27;28/rA:28nO0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.8626,.7334,-.1878;2.3382,-1.4349,-.5298;-.2476,-2.0697,-.4266;.1551,2.6079,.5272;-1.8709,-.3455,-.0724;-.4495,-.7578,-.2115;-2.7164,-1.0615,.7863;-2.3876,.7258,-.8098;.603,.1475,-.1008;-4.056,-.7042,.9107;-3.73,1.0716,-.691;-4.5656,.3608,.1694;1.9916,-.2819,-.2935;4.2731,.4228,-.3218;4.8445,-.1073,.9826;.354,1.503,.2463;-2.3157,-1.8763,1.3789;-1.7408,1.2843,-1.4741;-4.698,-1.2516,1.591;-4.1216,1.9008,-1.2684;-5.6089,.639,.2657;4.4034,-.2922,-1.1359;4.7225,1.3758,-.6003;.7073,-2.3952,-.5534;-1.0303,-2.6616,-.649;5.9225,-.2601,.8773;4.6739,.6044,1.7934;4.3853,-1.0622,1.2431; 1.3352622 0.2711568 0.2413640 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= 424 RedAO= T EigKep= 2.40D-06 NBF= 424 NBsUse= 423 1.00D-06 EigRej= 6.50D-07 NBFU= 423 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= 439 439 439 439 439 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -724.689109754447 -724.689109754 1 7.216924538558e+02 -3.725156319811e+03 1.260722402233e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246330154 LenY= 4246136113 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= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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. 8667 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=4101948412. 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= 90100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 4246732800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. CalDSu: requested number of processors reduced to: 17 ShMem 1 Linda. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 2.40D-14 1.15D-09 XBig12= 2.26D+02 7.99D+00. AX will form 84 AO Fock derivatives at one time. CalDSu: requested number of processors reduced to: 18 ShMem 1 Linda. 84 vectors produced by pass 1 Test12= 2.40D-14 1.15D-09 XBig12= 7.28D+01 1.48D+00. CalDSu: requested number of processors reduced to: 18 ShMem 1 Linda. 84 vectors produced by pass 2 Test12= 2.40D-14 1.15D-09 XBig12= 2.11D+00 1.24D-01. CalDSu: requested number of processors reduced to: 18 ShMem 1 Linda. 84 vectors produced by pass 3 Test12= 2.40D-14 1.15D-09 XBig12= 8.53D-03 7.84D-03. CalDSu: requested number of processors reduced to: 18 ShMem 1 Linda. 84 vectors produced by pass 4 Test12= 2.40D-14 1.15D-09 XBig12= 1.86D-05 4.18D-04. CalDSu: requested number of processors reduced to: 18 ShMem 1 Linda. 76 vectors produced by pass 5 Test12= 2.40D-14 1.15D-09 XBig12= 2.97D-08 1.50D-05. CalDSu: requested number of processors reduced to: 19 ShMem 1 Linda. 29 vectors produced by pass 6 Test12= 2.40D-14 1.15D-09 XBig12= 4.27D-11 8.11D-07. 3 vectors produced by pass 7 Test12= 2.40D-14 1.15D-09 XBig12= 5.31D-14 3.46D-08. 1 vectors produced by pass 8 Test12= 2.40D-14 1.15D-09 XBig12= 8.15D-17 1.56D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 529 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 166.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 225.478 1.945 161.894 -5.483 -5.370 111.754 286.311 0.660 290.696 -14.127 -10.971 177.648 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT24039.300S 2023-01-25T07:25:32.000 -19.17052 -19.11839 -14.36224 -14.29405 -10.31480 -10.27273 -10.23295 -10.21382 -10.20971 -10.20239 -10.19882 -10.19779 -10.19764 -10.19724 -10.19518 -10.16876 -1.11488 -1.02824 -0.97130 -0.89670 -0.88198 -0.81814 -0.78686 -0.77281 -0.76431 -0.68783 -0.65605 -0.63228 -0.62015 -0.58844 -0.57954 -0.53748 -0.53595 -0.51974 -0.49421 -0.48310 -0.47607 -0.46801 -0.45878 -0.44722 -0.43963 -0.42257 -0.40443 -0.39485 -0.38392 -0.37820 -0.37506 -0.36976 -0.35393 -0.34876 -0.34754 -0.33381 -0.31288 -0.29177 -0.28151 -0.27752 -0.24014 -0.07020 -0.03643 -0.02010 -0.01106 0.00588 0.00959 0.01538 0.02047 0.02820 0.02917 0.03365 0.03834 0.04137 0.04443 0.05184 0.05977 0.06198 0.06822 0.07141 0.07722 0.08204 0.08772 0.08980 0.09363 0.09560 0.10603 0.11172 0.11262 0.12094 0.12224 0.12326 0.13042 0.13794 0.14139 0.14454 0.14621 0.15181 0.15893 0.16188 0.16613 0.16711 0.17166 0.17727 0.18211 0.18275 0.18426 0.19378 0.19430 0.19512 0.19764 0.20391 0.20708 0.21119 0.21693 0.22072 0.22467 0.22630 0.23054 0.23336 0.23561 0.24117 0.24381 0.24527 0.25323 0.25553 0.26022 0.26480 0.26824 0.27558 0.27913 0.28341 0.28996 0.29666 0.30046 0.30287 0.30937 0.31163 0.31622 0.32586 0.32841 0.33223 0.33716 0.34071 0.34326 0.34675 0.35538 0.37107 0.37722 0.38193 0.39201 0.41322 0.42271 0.43270 0.44241 0.45208 0.48394 0.48559 0.49793 0.50752 0.51571 0.52276 0.52431 0.53201 0.53578 0.54868 0.55845 0.56549 0.57104 0.58809 0.59514 0.60559 0.60817 0.61443 0.61885 0.63356 0.63499 0.64187 0.64882 0.66211 0.67154 0.67416 0.67729 0.68101 0.68512 0.69281 0.69773 0.70530 0.70976 0.71466 0.71964 0.72885 0.73893 0.74470 0.75877 0.76408 0.76819 0.78078 0.79428 0.80207 0.81762 0.82068 0.82923 0.85302 0.85368 0.87118 0.87748 0.88245 0.89195 0.91199 0.91457 0.92707 0.93499 0.94938 0.96380 0.96492 0.97267 0.98689 1.00208 1.01289 1.02224 1.02793 1.04734 1.05956 1.06447 1.06936 1.09257 1.09513 1.11088 1.12311 1.14168 1.16325 1.16919 1.18460 1.18681 1.21383 1.21695 1.26143 1.28030 1.28913 1.29951 1.31022 1.33104 1.35215 1.35443 1.39559 1.44313 1.44517 1.46512 1.46985 1.47899 1.49387 1.50956 1.52173 1.52629 1.52917 1.53744 1.54548 1.54707 1.56223 1.56458 1.57909 1.59494 1.60244 1.62292 1.63672 1.64064 1.64908 1.66923 1.67454 1.68365 1.69678 1.71449 1.72313 1.73125 1.73935 1.74984 1.76294 1.76677 1.79039 1.79553 1.81196 1.83705 1.84321 1.86280 1.88495 1.90086 1.90922 1.92080 1.92519 1.93157 1.94153 1.94992 1.95780 1.96642 1.98020 2.00221 2.01489 2.04402 2.05534 2.06276 2.07477 2.08757 2.11171 2.12547 2.14018 2.16399 2.19643 2.23558 2.25583 2.26956 2.29842 2.31892 2.33332 2.34366 2.37820 2.38960 2.40740 2.41759 2.44262 2.45639 2.48299 2.48403 2.49407 2.53168 2.57584 2.58073 2.58482 2.61578 2.61823 2.62814 2.64391 2.66036 2.66818 2.67631 2.68888 2.70251 2.70770 2.71491 2.74307 2.74802 2.76289 2.76876 2.79227 2.80337 2.81289 2.82671 2.84125 2.84607 2.85534 2.87175 2.87898 2.88606 2.89215 2.91677 2.92189 2.92621 2.97428 2.98328 3.00863 3.05481 3.06117 3.07330 3.08477 3.11867 3.12348 3.15706 3.18035 3.19641 3.19975 3.22139 3.24135 3.28292 3.30158 3.34677 3.36133 3.37027 3.44199 3.48807 3.51125 3.54375 3.60723 3.64252 3.65994 3.67326 3.80534 3.82008 3.85429 3.88928 3.94110 3.97137 4.01193 4.02429 4.03020 4.10071 4.13226 4.14036 4.15007 4.19259 4.24342 4.42514 4.65440 4.77627 4.83097 4.98738 5.03125 5.07016 5.29216 5.36978 5.67528 5.89928 23.58490 23.72971 23.85218 23.86327 23.92539 23.94118 23.96898 24.00408 24.06955 24.08091 24.17576 24.51128 35.64785 35.92068 49.91080 50.03883 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 O O N N C C C C C C C C C C C C H H H H H H H H H H H H -0.017448 -0.324401 -0.404718 -0.225677 1.670371 -0.043595 -0.580762 -0.754300 0.863194 -0.149559 -0.198715 -0.222540 0.256241 -0.217562 -0.298242 -1.402790 0.139299 0.145363 0.133050 0.136528 0.134486 0.167850 0.163634 0.323351 0.258222 0.140016 0.150505 0.158201 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O O N N C C C C C C C C C C C C -0.017448 -0.324401 0.176855 -0.225677 1.670371 -0.043595 -0.441463 -0.608937 0.863194 -0.016510 -0.062187 -0.088054 0.256241 0.113922 0.150480 -1.402790 0.00000 -6.93131150e-01 -1.68213575e+00 -3.96672644e-01 2.25478369e+02 1.94466182e+00 1.61893634e+02 -5.48316947e+00 -5.36998891e+00 1.11753854e+02 -1.1104 -0.0003 0.0004 0.0008 0.1663 6.4142 36.0120 52.8785 58.1111 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 36.0072 52.8778 58.1097 84.9890 96.2097 112.8174 143.6569 183.3173 195.1531 242.0866 263.9295 268.8260 347.5843 357.5198 397.7531 411.9420 446.2403 462.5793 512.8558 540.6612 547.1734 577.8405 631.2854 659.1242 690.4569 711.6730 737.9873 767.1175 788.6092 806.1485 810.7662 860.2193 863.6824 902.2362 947.5372 993.0483 1012.1567 1016.4901 1022.0348 1051.4194 1110.0714 1113.0966 1124.1723 1172.5240 1194.8868 1197.0755 1217.4178 1249.1875 1296.0150 1324.0212 1331.7406 1360.2735 1396.2921 1417.9900 1428.6593 1473.6954 1485.8496 1496.8670 1508.0887 1518.0110 1542.2096 1611.4787 1638.7585 1643.8956 1702.3001 2316.8578 3033.8590 3066.8945 3100.1782 3107.9572 3131.1465 3164.8110 3173.2084 3182.6823 3191.3432 3202.1064 3463.6052 3684.5255 4.8121 3.1625 4.9557 5.2070 4.1872 7.2456 4.9204 4.7023 2.5841 1.5874 5.8170 4.9072 3.4228 4.9208 3.7386 2.7053 1.2421 3.3052 4.4026 9.9816 10.4215 5.7389 6.3985 4.6067 4.3186 1.6251 1.3558 3.4920 2.0097 2.7429 2.4858 1.2449 2.4682 2.6454 1.4050 1.3692 1.4737 4.0138 3.2900 2.2839 1.9025 1.8057 2.5035 2.8835 1.1271 1.8372 1.1427 4.3973 4.6890 4.2974 1.1391 1.4751 1.3268 1.6882 2.0977 2.2158 1.0444 1.0951 1.0734 2.2334 3.0360 3.3445 2.4243 4.5456 6.6647 12.6660 1.0356 1.0603 1.0991 1.1044 1.1075 1.0861 1.0889 1.0923 1.0961 1.0956 1.0572 1.0943 0.0037 0.0052 0.0099 0.0222 0.0228 0.0543 0.0598 0.0931 0.0580 0.0548 0.2387 0.2089 0.2436 0.3706 0.3485 0.2705 0.1457 0.4167 0.6823 1.7191 1.8384 1.1290 1.5024 1.1792 1.2130 0.4849 0.4351 1.2107 0.7364 1.0502 0.9627 0.5428 1.0848 1.2688 0.7432 0.7955 0.8895 2.4435 2.0248 1.4875 1.3813 1.3181 1.8641 2.3357 0.9481 1.5511 0.9978 4.0429 4.6403 4.4386 1.1903 1.6081 1.5240 2.0000 2.5226 2.8353 1.3586 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -724.6891098 4.913E-9 1.133E-5 0.2209501 0.2359341 -724.4531756 -724.4522314 -724.511232 12.6843952,-9.215534,-3.4688612,2.7181581,-0.0524122,-4.1254378 C01 [X(C12H12N2O2)] -0.6913531 -1.6892022 -0.3687647 -2.0561512 -0.3373953 -0.0993896 -0.7154325 -0.6790517 -0.053392 -0.0284514 -0.0117022 -0.3075027 -1.0736805 0.2060356 0.055445 0.3053388 -1.0426323 -0.1842101 0.0860753 -0.1394801 -0.3894899 -0.5316063 0.1602313 0.0435191 -0.4791226 -1.3797444 -0.1492905 0.0161743 -0.0268491 -0.4132994 -0.3492094 0.0365497 0.0152206 -0.0054979 -0.6130351 -0.0751138 -0.021177 -0.0749043 -0.3324582 -0.1682953 0.1060677 0.0081996 -0.0142939 -0.0672393 -0.0458782 0.0675171 -0.0177553 -0.0071928 1.2551572 0.2354038 0.026198 0.8961427 1.4733888 0.2454092 0.0468784 0.16884 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0.03073 -0.058996 -0.0477219 0.0560211 0.0154881 0.0211636 0.0311506 225.5499534|1.8541146|161.6654745|-4.7481185|-6.3213393|111.9104285 -0.000011463 -0.000035060 -0.000000201 0.000014309 0.000016206 0.000003082 0.000003044 -0.000019161 0.000029943 -0.000002532 -0.000006633 -0.000000334 -0.000004326 -0.000002027 -0.000012721 0.000001290 0.000033249 0.000006094 -0.000012265 0.000004344 -0.000002342 -0.000003064 0.000003643 0.000015309 -0.000033398 -0.000017345 -0.000001407 0.000008121 0.000008638 -0.000012432 0.000002376 -0.000012869 0.000012329 0.000014763 -0.000004459 -0.000002834 -0.000026764 0.000021151 -0.000008039 0.000017949 0.000012285 -0.000012059 0.000012432 -0.000006026 0.000010771 0.000011074 -0.000011871 -0.000003169 -0.000002484 0.000007507 -0.000001854 -0.000003310 -0.000003488 0.000003705 0.000001882 0.000003466 -0.000003268 0.000000632 -0.000004611 0.000002417 0.000005534 -0.000000996 0.000000836 0.000001990 0.000004975 0.000007198 0.000007537 -0.000004176 -0.000000131 -0.000003149 0.000002532 -0.000005321 0.000009711 0.000010714 -0.000018016 -0.000011945 0.000000925 0.000000172 0.000000857 -0.000004921 -0.000006370 0.000001197 0.000004005 -0.000001362 204.1405999999999 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;3;4;1;2;17;18;19;20;21;22;23;24;25;26;27;28/rA:28nO0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.8879,.7215,-.1659;2.3647,-1.4528,-.4695;-.2221,-2.0844,-.3717;.1767,2.6107,.4942;-1.8468,-.3529,-.0619;-.4247,-.7684,-.1833;-2.6985,-1.0518,.8047;-2.3579,.7041,-.8234;.6274,.1384,-.083;-4.0388,-.6916,.9129;-3.7009,1.0527,-.7206;-4.5428,.359,.1477;2.0172,-.2953,-.2579;4.2991,.4077,-.2843;4.8614,-.0972,1.034;.3768,1.5005,.2361;-2.3023,-1.8551,1.4156;-1.7063,1.2494,-1.494;-4.6857,-1.2255,1.5994;-4.088,1.8707,-1.3166;-5.5865,.6396,.2315;4.4346,-.3229,-1.0835;4.751,1.355,-.5781;.7334,-2.4127,-.4856;-1.0036,-2.6802,-.5879;5.9399,-.2524,.9391;4.6857,.6302,1.8297;4.3998,-1.0467,1.3098; Gaussian 16 25-Jan-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(C12H12N2O2)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 204.1405999999999 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;3;4;1;2;17;18;19;20;21;22;23;24;25;26;27;28/rA:28nO0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.8879,.7215,-.1659;2.3647,-1.4528,-.4695;-.2221,-2.0844,-.3717;.1767,2.6107,.4942;-1.8468,-.3529,-.0619;-.4247,-.7684,-.1833;-2.6985,-1.0518,.8047;-2.3579,.7041,-.8234;.6274,.1384,-.083;-4.0388,-.6916,.9129;-3.7009,1.0528,-.7206;-4.5428,.359,.1477;2.0172,-.2953,-.2579;4.2991,.4077,-.2843;4.8614,-.0972,1.034;.3768,1.5005,.2361;-2.3023,-1.8551,1.4156;-1.7063,1.2494,-1.494;-4.6857,-1.2255,1.5994;-4.088,1.8707,-1.3166;-5.5865,.6396,.2315;4.4346,-.3229,-1.0835;4.751,1.355,-.5781;.7334,-2.4127,-.4856;-1.0036,-2.6802,-.5879;5.9399,-.2524,.9391;4.6857,.6302,1.8297;4.3998,-1.0467,1.3098; oldchk=/home/apulgar/almacen/pesticidas/B/phenamacril/gaussian/gas/CONF1/opt-b3 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read ou 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction phenamacril CONF1 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 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 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 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 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 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 440 A 424 A 424 672 440 57 57 1018.0770054971 28 28 28 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 -0.0246515287 0.000000 2.256864 0.000000 4.193754 2.664592 0.000000 3.369789 4.714641 4.790875 0.000000 4.856240 4.371845 2.394546 3.631353 0.000000 3.632345 2.886415 1.344764 3.498425 1.486509 0.000000 5.940978 5.236494 2.929666 4.666580 1.401744 2.495326 0.000000 5.286873 5.203887 3.541397 3.434420 1.399391 2.512959 2.418672 0.000000 2.335949 2.387360 2.397078 2.578435 2.522668 1.392662 3.642348 3.127353 0.000000 7.151212 6.595078 4.261120 5.371263 2.422735 3.777412 1.391998 2.790754 4.842959 0.000000 6.620392 6.567509 4.697380 4.351830 2.418075 3.786575 2.785700 1.391317 4.469536 2.413547 0.000000 7.446122 7.167763 4.990825 5.240532 2.796210 4.282369 2.413123 2.415755 5.180036 1.394056 1.394240 0.000000 1.341864 1.226912 2.868450 3.521041 3.869390 2.488434 4.892770 4.523231 1.466308 6.180790 5.892982 6.604938 0.000000 1.450501 2.690318 5.163310 4.738500 6.196842 4.869140 7.230730 6.685372 3.687054 8.494845 8.037809 8.852564 2.387959 0.000000 2.450447 3.214221 5.636152 5.437854 6.801941 5.465845 7.623378 7.497314 4.385134 8.920778 8.815496 9.456806 3.130143 1.519566 0.000000 2.659684 3.629206 3.685007 1.157265 2.910063 2.442580 4.036729 3.038991 1.421174 4.976022 4.212297 5.051048 2.481827 4.104771 4.827030 0.000000 6.006560 5.049406 2.752133 5.190161 2.155753 2.694969 1.084238 3.400886 3.847525 2.149830 3.869745 3.395536 4.887891 7.182562 7.386066 4.452973 0.000000 4.811373 4.992451 3.817922 3.058067 2.153544 2.726083 3.400545 1.082355 2.944730 3.873102 2.148283 3.396068 4.216412 6.183599 7.165085 2.719513 4.296368 0.000000 8.016672 7.351217 4.954467 6.291301 3.403024 4.641427 2.147220 3.874540 5.737610 1.083867 3.397396 2.153698 7.017354 9.324324 9.630124 5.909203 2.472016 4.956866 0.000000 7.163025 7.307645 5.610852 4.691968 3.397310 4.654998 3.869319 2.144228 5.172856 3.396861 1.083624 2.153168 6.564005 8.576170 9.459928 4.741645 4.953355 2.467847 4.294933 0.000000 8.484089 8.251693 6.046503 6.096580 3.880184 5.366343 3.395466 3.397174 6.241994 2.152117 2.152352 1.083984 7.676489 9.901744 10.504466 6.025123 4.290813 4.290078 2.482066 2.481458 0.000000 2.079675 2.436857 5.029383 5.406025 6.364074 4.962100 7.414769 6.874644 3.963414 8.713226 8.258980 9.087056 2.554716 1.091291 2.171835 4.640227 7.347089 6.352308 9.549521 8.803561 10.152733 0.000000 2.010541 3.686464 6.050113 4.863192 6.834823 5.608311 7.949870 7.142827 4.327701 9.147227 8.458474 9.375105 3.209363 1.089889 2.172593 4.451659 8.001814 6.522790 10.022569 8.884822 10.393762 1.780729 0.000000 3.816682 1.892817 1.016716 5.148183 3.328632 2.033784 3.910894 4.402783 2.584831 5.262280 5.632688 5.993442 2.486564 4.550767 4.970945 3.995050 3.625046 4.514377 5.926500 6.502661 7.054855 4.292282 5.508634 0.000000 5.185899 3.586953 1.006230 5.527843 2.530571 2.038033 2.731969 3.652769 3.295411 3.926695 4.607306 4.722632 3.862845 6.143821 6.610618 4.479086 2.526127 4.093397 4.523058 5.545741 5.717884 5.947863 7.028414 1.760499 0.000000 3.388847 4.025777 6.560826 6.450583 7.851475 6.483448 8.676407 8.536677 5.424010 9.988383 9.869288 10.530274 4.101541 2.150506 1.093796 5.874916 8.410116 8.163330 10.690510 10.495524 11.582472 2.522217 2.509834 5.814109 7.512549 0.000000 2.687540 3.874505 6.025034 5.102623 6.871561 5.667879 7.642392 7.527031 4.513262 8.871490 8.775913 9.384372 3.512214 2.160554 1.092311 4.675787 7.428322 7.231027 9.556113 9.402996 10.395713 3.075419 2.515403 5.499064 7.012226 1.773535 0.000000 2.754979 2.733532 5.026536 5.645879 6.433002 5.057991 7.116305 7.299461 4.192262 8.455369 8.611095 9.126662 2.949434 2.160201 1.091085 4.881072 6.751540 7.100527 9.091907 9.351619 10.184870 2.500541 3.074972 4.304842 5.955391 1.772042 1.778720 0.000000 C12H12N2O2 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 0 204.1405999999999 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;3;4;1;2;17;18;19;20;21;22;23;24;25;26;27;28/rA:28nO0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.8626,.7334,-.1878;2.3382,-1.4349,-.5298;-.2476,-2.0697,-.4266;.1551,2.6079,.5272;-1.8709,-.3455,-.0724;-.4495,-.7578,-.2115;-2.7164,-1.0615,.7863;-2.3876,.7258,-.8098;.603,.1475,-.1008;-4.056,-.7042,.9107;-3.73,1.0716,-.691;-4.5656,.3608,.1694;1.9916,-.2819,-.2935;4.2731,.4228,-.3218;4.8445,-.1073,.9826;.354,1.503,.2463;-2.3157,-1.8763,1.3789;-1.7408,1.2843,-1.4741;-4.698,-1.2516,1.591;-4.1216,1.9008,-1.2684;-5.6089,.639,.2657;4.4034,-.2922,-1.1359;4.7225,1.3758,-.6003;.7073,-2.3952,-.5534;-1.0303,-2.6616,-.649;5.9225,-.2601,.8773;4.6739,.6044,1.7934;4.3853,-1.0622,1.2431; 1.3352622 0.2711568 0.2413640 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= 424 RedAO= T EigKep= 2.40D-06 NBF= 424 NBsUse= 423 1.00D-06 EigRej= 6.50D-07 NBFU= 423 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= 439 439 439 439 439 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -724.689109754353 -724.689109754 1 7.216924538488e+02 -3.725156320380e+03 1.260722402809e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246330154 LenY= 4246136113 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. PT410.800S 2023-01-25T07:25:51.000 -19.17052 -19.11839 -14.36224 -14.29405 -10.31480 -10.27273 -10.23295 -10.21382 -10.20971 -10.20239 -10.19882 -10.19779 -10.19764 -10.19724 -10.19518 -10.16876 -1.11488 -1.02824 -0.97130 -0.89670 -0.88198 -0.81814 -0.78686 -0.77281 -0.76431 -0.68783 -0.65605 -0.63228 -0.62015 -0.58844 -0.57954 -0.53748 -0.53595 -0.51974 -0.49421 -0.48310 -0.47607 -0.46801 -0.45878 -0.44722 -0.43963 -0.42257 -0.40443 -0.39485 -0.38392 -0.37820 -0.37506 -0.36976 -0.35393 -0.34876 -0.34754 -0.33381 -0.31288 -0.29177 -0.28151 -0.27752 -0.24014 -0.07020 -0.03643 -0.02010 -0.01106 0.00588 0.00959 0.01538 0.02047 0.02820 0.02917 0.03365 0.03834 0.04137 0.04443 0.05184 0.05977 0.06198 0.06822 0.07141 0.07722 0.08204 0.08772 0.08980 0.09363 0.09560 0.10603 0.11172 0.11262 0.12094 0.12224 0.12326 0.13042 0.13794 0.14139 0.14454 0.14621 0.15181 0.15893 0.16188 0.16613 0.16711 0.17166 0.17727 0.18211 0.18275 0.18426 0.19378 0.19430 0.19512 0.19764 0.20391 0.20708 0.21119 0.21693 0.22072 0.22467 0.22630 0.23054 0.23336 0.23561 0.24117 0.24381 0.24527 0.25323 0.25553 0.26022 0.26480 0.26824 0.27558 0.27913 0.28341 0.28996 0.29666 0.30046 0.30287 0.30937 0.31163 0.31622 0.32586 0.32841 0.33223 0.33716 0.34071 0.34326 0.34675 0.35538 0.37107 0.37722 0.38193 0.39201 0.41322 0.42271 0.43270 0.44241 0.45208 0.48394 0.48559 0.49793 0.50752 0.51571 0.52276 0.52431 0.53201 0.53578 0.54868 0.55845 0.56549 0.57104 0.58809 0.59514 0.60559 0.60817 0.61443 0.61885 0.63356 0.63499 0.64187 0.64882 0.66211 0.67154 0.67416 0.67729 0.68101 0.68512 0.69281 0.69773 0.70530 0.70976 0.71466 0.71964 0.72885 0.73893 0.74470 0.75877 0.76408 0.76819 0.78078 0.79428 0.80207 0.81762 0.82068 0.82923 0.85302 0.85368 0.87118 0.87748 0.88245 0.89195 0.91199 0.91457 0.92707 0.93499 0.94938 0.96380 0.96492 0.97267 0.98689 1.00208 1.01289 1.02224 1.02793 1.04734 1.05956 1.06447 1.06936 1.09257 1.09513 1.11088 1.12311 1.14168 1.16325 1.16919 1.18460 1.18681 1.21383 1.21695 1.26143 1.28030 1.28913 1.29951 1.31022 1.33104 1.35215 1.35443 1.39559 1.44313 1.44517 1.46512 1.46985 1.47899 1.49387 1.50956 1.52173 1.52629 1.52917 1.53744 1.54548 1.54707 1.56223 1.56458 1.57909 1.59494 1.60244 1.62292 1.63672 1.64064 1.64908 1.66923 1.67454 1.68365 1.69678 1.71449 1.72313 1.73125 1.73935 1.74984 1.76294 1.76677 1.79039 1.79553 1.81196 1.83705 1.84321 1.86280 1.88495 1.90086 1.90922 1.92080 1.92519 1.93157 1.94153 1.94992 1.95780 1.96642 1.98020 2.00221 2.01489 2.04402 2.05534 2.06276 2.07477 2.08757 2.11171 2.12547 2.14018 2.16399 2.19643 2.23558 2.25583 2.26956 2.29842 2.31892 2.33332 2.34366 2.37820 2.38960 2.40740 2.41759 2.44262 2.45639 2.48299 2.48403 2.49407 2.53168 2.57584 2.58073 2.58482 2.61578 2.61823 2.62814 2.64391 2.66036 2.66818 2.67631 2.68888 2.70251 2.70770 2.71491 2.74307 2.74802 2.76289 2.76876 2.79227 2.80337 2.81289 2.82671 2.84125 2.84607 2.85534 2.87175 2.87898 2.88606 2.89215 2.91677 2.92189 2.92621 2.97428 2.98328 3.00863 3.05481 3.06117 3.07330 3.08477 3.11867 3.12348 3.15706 3.18035 3.19641 3.19975 3.22139 3.24135 3.28292 3.30158 3.34677 3.36133 3.37027 3.44199 3.48807 3.51125 3.54375 3.60723 3.64252 3.65994 3.67326 3.80534 3.82008 3.85429 3.88928 3.94110 3.97137 4.01193 4.02429 4.03020 4.10071 4.13226 4.14036 4.15007 4.19259 4.24342 4.42514 4.65440 4.77627 4.83097 4.98738 5.03125 5.07016 5.29216 5.36978 5.67528 5.89928 23.58490 23.72971 23.85218 23.86327 23.92539 23.94118 23.96898 24.00408 24.06955 24.08091 24.17576 24.51128 35.64785 35.92068 49.91080 50.03883 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 O O N N C C C C C C C C C C C C H H H H H H H H H H H H -0.017448 -0.324401 -0.404718 -0.225677 1.670371 -0.043595 -0.580762 -0.754299 0.863194 -0.149560 -0.198715 -0.222541 0.256241 -0.217562 -0.298242 -1.402791 0.139299 0.145363 0.133050 0.136528 0.134486 0.167850 0.163634 0.323351 0.258222 0.140016 0.150505 0.158201 0.00000 -1.7618 -4.2756 -1.0082 4.7329 -71.9823 -101.2117 -93.9205 3.6342 -0.1459 -5.7191 17.0559 -12.1735 -4.8824 3.6342 -0.1459 -5.7191 31.7596 -63.3098 -3.9339 -10.7713 21.2753 9.2940 8.8223 -4.5779 -14.7630 8.2740 -4256.7248 -948.8282 -326.5913 -2.0847 -73.2249 17.1194 -16.5183 -10.8784 -8.1827 -964.6509 -872.7780 -198.0080 -55.6226 9.6420 7.0948 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ08 APULGAR 2023-01-25T00:00:00.000 0 Wavefunction phenamacril CONF1 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-724.6891098 RMSD=6.942e-09 Dipole=-0.6913519,-1.689202,-0.3687648 Quadrupole=12.6843752,-9.2155231,-3.4688521,2.718165,-0.0524102,-4.1254374 PG=C01 [X(C12H12N2O2)] 0 2.8879261484 0.7215017075 -0.1659231353 0 2.3647192755 -1.4527928728 -0.4694591038 0 -0.2220852262 -2.0843989662 -0.3716591963 0 0.1767061235 2.610671139 0.4942316349 0 -1.8468317161 -0.352892688 -0.0619220446 0 -0.4247492408 -0.7683995038 -0.1833432068 0 -2.6985372117 -1.0517810637 0.8047026526 0 -2.3578756077 0.7041152994 -0.8234103836 0 0.6274390027 0.1384274998 -0.0829834033 0 -4.0387642716 -0.6915950151 0.9129410943 0 -3.7008712333 1.0527497115 -0.7205518327 0 -4.5427516154 0.3590435164 0.1477311095 0 2.0171631787 -0.2953126864 -0.2579006051 0 4.2991296082 0.4077399502 -0.2842954034 0 4.8613683732 -0.0972466938 1.0340210764 0 0.3768476476 1.5004533227 0.2361184023 0 -2.3023056793 -1.8551229926 1.4156162593 0 -1.7063057385 1.2493756853 -1.4939629082 0 -4.6857134866 -1.2254705406 1.5993828095 0 -4.0880476992 1.8707454421 -1.3165543657 0 -5.5864517503 0.639555599 0.231537978 0 4.4346437967 -0.3229039531 -1.0834901732 0 4.750999195 1.3550330071 -0.5780783113 0 0.7334151635 -2.4126596216 -0.485569619 0 -1.0036313717 -2.6801540776 -0.587902698 0 5.9399259393 -0.2524467499 0.9390671586 0 4.6856726095 0.6301599861 1.829730733 0 4.3998207381 -1.0466719596 1.3097612728 Gaussian 16 25-Jan-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(C12H12N2O2)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 204.1405999999999 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;3;4;1;2;17;18;19;20;21;22;23;24;25;26;27;28/rA:28nO0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.8879,.7215,-.1659;2.3647,-1.4528,-.4695;-.2221,-2.0844,-.3717;.1767,2.6107,.4942;-1.8468,-.3529,-.0619;-.4247,-.7684,-.1833;-2.6985,-1.0518,.8047;-2.3579,.7041,-.8234;.6274,.1384,-.083;-4.0388,-.6916,.9129;-3.7009,1.0528,-.7206;-4.5428,.359,.1477;2.0172,-.2953,-.2579;4.2991,.4077,-.2843;4.8614,-.0972,1.034;.3768,1.5005,.2361;-2.3023,-1.8551,1.4156;-1.7063,1.2494,-1.494;-4.6857,-1.2255,1.5994;-4.088,1.8707,-1.3166;-5.5865,.6396,.2315;4.4346,-.3229,-1.0835;4.751,1.355,-.5781;.7334,-2.4127,-.4856;-1.0036,-2.6802,-.5879;5.9399,-.2524,.9391;4.6857,.6302,1.8297;4.3998,-1.0467,1.3098; oldchk=/home/apulgar/almacen/pesticidas/B/phenamacril/gaussian/gas/CONF1/opt-b3 #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 phenamacril CONF1 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 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 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 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 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 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 440 A 424 A 424 672 440 57 57 1018.0770054971 28 28 28 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 -0.0246515287 0.000000 2.256864 0.000000 4.193754 2.664592 0.000000 3.369789 4.714641 4.790875 0.000000 4.856240 4.371845 2.394546 3.631353 0.000000 3.632345 2.886415 1.344764 3.498425 1.486509 0.000000 5.940978 5.236494 2.929666 4.666580 1.401744 2.495326 0.000000 5.286873 5.203887 3.541397 3.434420 1.399391 2.512959 2.418672 0.000000 2.335949 2.387360 2.397078 2.578435 2.522668 1.392662 3.642348 3.127353 0.000000 7.151212 6.595078 4.261120 5.371263 2.422735 3.777412 1.391998 2.790754 4.842959 0.000000 6.620392 6.567509 4.697380 4.351830 2.418075 3.786575 2.785700 1.391317 4.469536 2.413547 0.000000 7.446122 7.167763 4.990825 5.240532 2.796210 4.282369 2.413123 2.415755 5.180036 1.394056 1.394240 0.000000 1.341864 1.226912 2.868450 3.521041 3.869390 2.488434 4.892770 4.523231 1.466308 6.180790 5.892982 6.604938 0.000000 1.450501 2.690318 5.163310 4.738500 6.196842 4.869140 7.230730 6.685372 3.687054 8.494845 8.037809 8.852564 2.387959 0.000000 2.450447 3.214221 5.636152 5.437854 6.801941 5.465845 7.623378 7.497314 4.385134 8.920778 8.815496 9.456806 3.130143 1.519566 0.000000 2.659684 3.629206 3.685007 1.157265 2.910063 2.442580 4.036729 3.038991 1.421174 4.976022 4.212297 5.051048 2.481827 4.104771 4.827030 0.000000 6.006560 5.049406 2.752133 5.190161 2.155753 2.694969 1.084238 3.400886 3.847525 2.149830 3.869745 3.395536 4.887891 7.182562 7.386066 4.452973 0.000000 4.811373 4.992451 3.817922 3.058067 2.153544 2.726083 3.400545 1.082355 2.944730 3.873102 2.148283 3.396068 4.216412 6.183599 7.165085 2.719513 4.296368 0.000000 8.016672 7.351217 4.954467 6.291301 3.403024 4.641427 2.147220 3.874540 5.737610 1.083867 3.397396 2.153698 7.017354 9.324324 9.630124 5.909203 2.472016 4.956866 0.000000 7.163025 7.307645 5.610852 4.691968 3.397310 4.654998 3.869319 2.144228 5.172856 3.396861 1.083624 2.153168 6.564005 8.576170 9.459928 4.741645 4.953355 2.467847 4.294933 0.000000 8.484089 8.251693 6.046503 6.096580 3.880184 5.366343 3.395466 3.397174 6.241994 2.152117 2.152352 1.083984 7.676489 9.901744 10.504466 6.025123 4.290813 4.290078 2.482066 2.481458 0.000000 2.079675 2.436857 5.029383 5.406025 6.364074 4.962100 7.414769 6.874644 3.963414 8.713226 8.258980 9.087056 2.554716 1.091291 2.171835 4.640227 7.347089 6.352308 9.549521 8.803561 10.152733 0.000000 2.010541 3.686464 6.050113 4.863192 6.834823 5.608311 7.949870 7.142827 4.327701 9.147227 8.458474 9.375105 3.209363 1.089889 2.172593 4.451659 8.001814 6.522790 10.022569 8.884822 10.393762 1.780729 0.000000 3.816682 1.892817 1.016716 5.148183 3.328632 2.033784 3.910894 4.402783 2.584831 5.262280 5.632688 5.993442 2.486564 4.550767 4.970945 3.995050 3.625046 4.514377 5.926500 6.502661 7.054855 4.292282 5.508634 0.000000 5.185899 3.586953 1.006230 5.527843 2.530571 2.038033 2.731969 3.652769 3.295411 3.926695 4.607306 4.722632 3.862845 6.143821 6.610618 4.479086 2.526127 4.093397 4.523058 5.545741 5.717884 5.947863 7.028414 1.760499 0.000000 3.388847 4.025777 6.560826 6.450583 7.851475 6.483448 8.676407 8.536677 5.424010 9.988383 9.869288 10.530274 4.101541 2.150506 1.093796 5.874916 8.410116 8.163330 10.690510 10.495524 11.582472 2.522217 2.509834 5.814109 7.512549 0.000000 2.687540 3.874505 6.025034 5.102623 6.871561 5.667879 7.642392 7.527031 4.513262 8.871490 8.775913 9.384372 3.512214 2.160554 1.092311 4.675787 7.428322 7.231027 9.556113 9.402996 10.395713 3.075419 2.515403 5.499064 7.012226 1.773535 0.000000 2.754979 2.733532 5.026536 5.645879 6.433002 5.057991 7.116305 7.299461 4.192262 8.455369 8.611095 9.126662 2.949434 2.160201 1.091085 4.881072 6.751540 7.100527 9.091907 9.351619 10.184870 2.500541 3.074972 4.304842 5.955391 1.772042 1.778720 0.000000 C12H12N2O2 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 0 204.1405999999999 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;3;4;1;2;17;18;19;20;21;22;23;24;25;26;27;28/rA:28nO0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.8626,.7334,-.1878;2.3382,-1.4349,-.5298;-.2476,-2.0697,-.4266;.1551,2.6079,.5272;-1.8709,-.3455,-.0724;-.4495,-.7578,-.2115;-2.7164,-1.0615,.7863;-2.3876,.7258,-.8098;.603,.1475,-.1008;-4.056,-.7042,.9107;-3.73,1.0716,-.691;-4.5656,.3608,.1694;1.9916,-.2819,-.2935;4.2731,.4228,-.3218;4.8445,-.1073,.9826;.354,1.503,.2463;-2.3157,-1.8763,1.3789;-1.7408,1.2843,-1.4741;-4.698,-1.2516,1.591;-4.1216,1.9008,-1.2684;-5.6089,.639,.2657;4.4034,-.2922,-1.1359;4.7225,1.3758,-.6003;.7073,-2.3952,-.5534;-1.0303,-2.6616,-.649;5.9225,-.2601,.8773;4.6739,.6044,1.7934;4.3853,-1.0622,1.2431; 1.3352622 0.2711568 0.2413640 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= 424 RedAO= T EigKep= 2.40D-06 NBF= 424 NBsUse= 423 1.00D-06 EigRej= 6.50D-07 NBFU= 423 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= 439 439 439 439 439 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -724.689109754352 -724.689109754 1 7.216924538488e+02 -3.725156320380e+03 1.260722402809e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246330154 LenY= 4246136113 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.1924 295.73 0.2594 0.000 57 58 0.69540 -724.535040666 2 Singlet-A 4.7635 260.28 0.0017 0.000 55 58 -0.13153 55 59 0.10757 56 58 0.36116 57 59 0.57838 3 Singlet-A 4.9344 251.27 0.0181 0.000 54 58 0.33699 55 59 0.15398 56 58 0.47267 57 59 -0.32542 57 60 0.13322 4 Singlet-A 4.9857 248.68 0.0037 0.000 54 58 0.54523 54 60 0.12496 55 58 0.20532 55 59 -0.13200 56 58 -0.23406 57 59 0.22919 5 Singlet-A 5.1189 242.21 0.1575 0.000 54 58 -0.21975 55 58 0.56653 56 58 0.13002 56 59 -0.10863 57 60 0.28798 6 Singlet-A 5.4167 228.89 0.0662 0.000 55 58 -0.25241 56 58 -0.11939 56 59 0.10743 57 60 0.58746 57 61 0.17089 7 Singlet-A 5.5189 224.65 0.0169 0.000 57 60 -0.14750 57 61 0.66582 57 62 0.10916 8 Singlet-A 5.8224 212.94 0.0214 0.000 55 58 0.12004 55 59 0.41469 55 60 0.20949 56 58 -0.15899 56 59 0.24803 56 60 -0.40612 9 Singlet-A 6.0061 206.43 0.0216 0.000 53 58 0.60724 57 62 0.12426 57 63 0.23355 57 68 -0.13921 10 Singlet-A 6.0368 205.38 0.0117 0.000 53 58 -0.33547 57 62 0.22942 57 63 0.37213 57 66 0.19063 57 68 -0.28562 57 69 -0.16221 57 70 -0.14264 PT12535.500S 2023-01-25T07:34:36.000 -19.17052 -19.11839 -14.36224 -14.29405 -10.31480 -10.27273 -10.23295 -10.21382 -10.20971 -10.20239 -10.19882 -10.19779 -10.19764 -10.19724 -10.19518 -10.16876 -1.11488 -1.02824 -0.97130 -0.89670 -0.88198 -0.81814 -0.78686 -0.77281 -0.76431 -0.68783 -0.65605 -0.63228 -0.62015 -0.58844 -0.57954 -0.53748 -0.53595 -0.51974 -0.49421 -0.48310 -0.47607 -0.46801 -0.45878 -0.44722 -0.43963 -0.42257 -0.40443 -0.39485 -0.38392 -0.37820 -0.37506 -0.36976 -0.35393 -0.34876 -0.34754 -0.33381 -0.31288 -0.29177 -0.28151 -0.27752 -0.24014 -0.07020 -0.03643 -0.02010 -0.01106 0.00588 0.00959 0.01538 0.02047 0.02820 0.02917 0.03365 0.03834 0.04137 0.04443 0.05184 0.05977 0.06198 0.06822 0.07141 0.07722 0.08204 0.08772 0.08980 0.09363 0.09560 0.10603 0.11172 0.11262 0.12094 0.12224 0.12326 0.13042 0.13794 0.14139 0.14454 0.14621 0.15181 0.15893 0.16188 0.16613 0.16711 0.17166 0.17727 0.18211 0.18275 0.18426 0.19378 0.19430 0.19512 0.19764 0.20391 0.20708 0.21119 0.21693 0.22072 0.22467 0.22630 0.23054 0.23336 0.23561 0.24117 0.24381 0.24527 0.25323 0.25553 0.26022 0.26480 0.26824 0.27558 0.27913 0.28341 0.28996 0.29666 0.30046 0.30287 0.30937 0.31163 0.31622 0.32586 0.32841 0.33223 0.33716 0.34071 0.34326 0.34675 0.35538 0.37107 0.37722 0.38193 0.39201 0.41322 0.42271 0.43270 0.44241 0.45208 0.48394 0.48559 0.49793 0.50752 0.51571 0.52276 0.52431 0.53201 0.53578 0.54868 0.55845 0.56549 0.57104 0.58809 0.59514 0.60559 0.60817 0.61443 0.61885 0.63356 0.63499 0.64187 0.64882 0.66211 0.67154 0.67416 0.67729 0.68101 0.68512 0.69281 0.69773 0.70530 0.70976 0.71466 0.71964 0.72885 0.73893 0.74470 0.75877 0.76408 0.76819 0.78078 0.79428 0.80207 0.81762 0.82068 0.82923 0.85302 0.85368 0.87118 0.87748 0.88245 0.89195 0.91199 0.91457 0.92707 0.93499 0.94938 0.96380 0.96492 0.97267 0.98689 1.00208 1.01289 1.02224 1.02793 1.04734 1.05956 1.06447 1.06936 1.09257 1.09513 1.11088 1.12311 1.14168 1.16325 1.16919 1.18460 1.18681 1.21383 1.21695 1.26143 1.28030 1.28913 1.29951 1.31022 1.33104 1.35215 1.35443 1.39559 1.44313 1.44517 1.46512 1.46985 1.47899 1.49387 1.50956 1.52173 1.52629 1.52917 1.53744 1.54548 1.54707 1.56223 1.56458 1.57909 1.59494 1.60244 1.62292 1.63672 1.64064 1.64908 1.66923 1.67454 1.68365 1.69678 1.71449 1.72313 1.73125 1.73935 1.74984 1.76294 1.76677 1.79039 1.79553 1.81196 1.83705 1.84321 1.86280 1.88495 1.90086 1.90922 1.92080 1.92519 1.93157 1.94153 1.94992 1.95780 1.96642 1.98020 2.00221 2.01489 2.04402 2.05534 2.06276 2.07477 2.08757 2.11171 2.12547 2.14018 2.16399 2.19643 2.23558 2.25583 2.26956 2.29842 2.31892 2.33332 2.34366 2.37820 2.38960 2.40740 2.41759 2.44262 2.45639 2.48299 2.48403 2.49407 2.53168 2.57584 2.58073 2.58482 2.61578 2.61823 2.62814 2.64391 2.66036 2.66818 2.67631 2.68888 2.70251 2.70770 2.71491 2.74307 2.74802 2.76289 2.76876 2.79227 2.80337 2.81289 2.82671 2.84125 2.84607 2.85534 2.87175 2.87898 2.88606 2.89215 2.91677 2.92189 2.92621 2.97428 2.98328 3.00863 3.05481 3.06117 3.07330 3.08477 3.11867 3.12348 3.15706 3.18035 3.19641 3.19975 3.22139 3.24135 3.28292 3.30158 3.34677 3.36133 3.37027 3.44199 3.48807 3.51125 3.54375 3.60723 3.64252 3.65994 3.67326 3.80534 3.82008 3.85429 3.88928 3.94110 3.97137 4.01193 4.02429 4.03020 4.10071 4.13226 4.14036 4.15007 4.19259 4.24342 4.42514 4.65440 4.77627 4.83097 4.98738 5.03125 5.07016 5.29216 5.36978 5.67528 5.89928 23.58490 23.72971 23.85218 23.86327 23.92539 23.94118 23.96898 24.00408 24.06955 24.08091 24.17576 24.51128 35.64785 35.92068 49.91080 50.03883 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 O O N N C C C C C C C C C C C C H H H H H H H H H H H H -0.017448 -0.324401 -0.404718 -0.225677 1.670371 -0.043595 -0.580762 -0.754299 0.863194 -0.149560 -0.198715 -0.222541 0.256241 -0.217562 -0.298242 -1.402791 0.139299 0.145363 0.133050 0.136528 0.134486 0.167850 0.163634 0.323351 0.258222 0.140016 0.150505 0.158201 0.00000 -1.7618 -4.2756 -1.0082 4.7329 -71.9823 -101.2117 -93.9205 3.6342 -0.1459 -5.7191 17.0559 -12.1735 -4.8824 3.6342 -0.1459 -5.7191 31.7596 -63.3098 -3.9339 -10.7713 21.2753 9.2940 8.8223 -4.5779 -14.7630 8.2740 -4256.7248 -948.8282 -326.5913 -2.0847 -73.2249 17.1194 -16.5183 -10.8784 -8.1827 -964.6509 -872.7780 -198.0080 -55.6226 9.6420 7.0948 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ08 APULGAR 2023-01-25T00:00:00.000 0 Electronic spectrum phenamacril CONF1 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-724.6891098 RMSD=7.173e-09 PG=C01 [X(C12H12N2O2)] 0 2.8879261484 0.7215017075 -0.1659231353 0 2.3647192755 -1.4527928728 -0.4694591038 0 -0.2220852262 -2.0843989662 -0.3716591963 0 0.1767061235 2.610671139 0.4942316349 0 -1.8468317161 -0.352892688 -0.0619220446 0 -0.4247492408 -0.7683995038 -0.1833432068 0 -2.6985372117 -1.0517810637 0.8047026526 0 -2.3578756077 0.7041152994 -0.8234103836 0 0.6274390027 0.1384274998 -0.0829834033 0 -4.0387642716 -0.6915950151 0.9129410943 0 -3.7008712333 1.0527497115 -0.7205518327 0 -4.5427516154 0.3590435164 0.1477311095 0 2.0171631787 -0.2953126864 -0.2579006051 0 4.2991296082 0.4077399502 -0.2842954034 0 4.8613683732 -0.0972466938 1.0340210764 0 0.3768476476 1.5004533227 0.2361184023 0 -2.3023056793 -1.8551229926 1.4156162593 0 -1.7063057385 1.2493756853 -1.4939629082 0 -4.6857134866 -1.2254705406 1.5993828095 0 -4.0880476992 1.8707454421 -1.3165543657 0 -5.5864517503 0.639555599 0.231537978 0 4.4346437967 -0.3229039531 -1.0834901732 0 4.750999195 1.3550330071 -0.5780783113 0 0.7334151635 -2.4126596216 -0.485569619 0 -1.0036313717 -2.6801540776 -0.587902698 0 5.9399259393 -0.2524467499 0.9390671586 0 4.6856726095 0.6301599861 1.829730733 0 4.3998207381 -1.0466719596 1.3097612728 Gaussian 16 25-Jan-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(C12H12N2O2)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 204.1405999999999 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;3;4;1;2;17;18;19;20;21;22;23;24;25;26;27;28/rA:28nO0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.8879,.7215,-.1659;2.3647,-1.4528,-.4695;-.2221,-2.0844,-.3717;.1767,2.6107,.4942;-1.8468,-.3529,-.0619;-.4247,-.7684,-.1833;-2.6985,-1.0518,.8047;-2.3579,.7041,-.8234;.6274,.1384,-.083;-4.0388,-.6916,.9129;-3.7009,1.0528,-.7206;-4.5428,.359,.1477;2.0172,-.2953,-.2579;4.2991,.4077,-.2843;4.8614,-.0972,1.034;.3768,1.5005,.2361;-2.3023,-1.8551,1.4156;-1.7063,1.2494,-1.494;-4.6857,-1.2255,1.5994;-4.088,1.8707,-1.3166;-5.5865,.6396,.2315;4.4346,-.3229,-1.0835;4.751,1.355,-.5781;.7334,-2.4127,-.4856;-1.0036,-2.6802,-.5879;5.9399,-.2524,.9391;4.6857,.6302,1.8297;4.3998,-1.0467,1.3098; oldchk=/home/apulgar/almacen/pesticidas/B/phenamacril/gaussian/gas/CONF1/opt-b3 #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 phenamacril CONF1 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 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 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 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 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 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 828 A 732 A 732 1060 828 57 57 1018.0770054971 28 28 28 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 -0.0246515287 0.000000 2.256864 0.000000 4.193754 2.664592 0.000000 3.369789 4.714641 4.790875 0.000000 4.856240 4.371845 2.394546 3.631353 0.000000 3.632345 2.886415 1.344764 3.498425 1.486509 0.000000 5.940978 5.236494 2.929666 4.666580 1.401744 2.495326 0.000000 5.286873 5.203887 3.541397 3.434420 1.399391 2.512959 2.418672 0.000000 2.335949 2.387360 2.397078 2.578435 2.522668 1.392662 3.642348 3.127353 0.000000 7.151212 6.595078 4.261120 5.371263 2.422735 3.777412 1.391998 2.790754 4.842959 0.000000 6.620392 6.567509 4.697380 4.351830 2.418075 3.786575 2.785700 1.391317 4.469536 2.413547 0.000000 7.446122 7.167763 4.990825 5.240532 2.796210 4.282369 2.413123 2.415755 5.180036 1.394056 1.394240 0.000000 1.341864 1.226912 2.868450 3.521041 3.869390 2.488434 4.892770 4.523231 1.466308 6.180790 5.892982 6.604938 0.000000 1.450501 2.690318 5.163310 4.738500 6.196842 4.869140 7.230730 6.685372 3.687054 8.494845 8.037809 8.852564 2.387959 0.000000 2.450447 3.214221 5.636152 5.437854 6.801941 5.465845 7.623378 7.497314 4.385134 8.920778 8.815496 9.456806 3.130143 1.519566 0.000000 2.659684 3.629206 3.685007 1.157265 2.910063 2.442580 4.036729 3.038991 1.421174 4.976022 4.212297 5.051048 2.481827 4.104771 4.827030 0.000000 6.006560 5.049406 2.752133 5.190161 2.155753 2.694969 1.084238 3.400886 3.847525 2.149830 3.869745 3.395536 4.887891 7.182562 7.386066 4.452973 0.000000 4.811373 4.992451 3.817922 3.058067 2.153544 2.726083 3.400545 1.082355 2.944730 3.873102 2.148283 3.396068 4.216412 6.183599 7.165085 2.719513 4.296368 0.000000 8.016672 7.351217 4.954467 6.291301 3.403024 4.641427 2.147220 3.874540 5.737610 1.083867 3.397396 2.153698 7.017354 9.324324 9.630124 5.909203 2.472016 4.956866 0.000000 7.163025 7.307645 5.610852 4.691968 3.397310 4.654998 3.869319 2.144228 5.172856 3.396861 1.083624 2.153168 6.564005 8.576170 9.459928 4.741645 4.953355 2.467847 4.294933 0.000000 8.484089 8.251693 6.046503 6.096580 3.880184 5.366343 3.395466 3.397174 6.241994 2.152117 2.152352 1.083984 7.676489 9.901744 10.504466 6.025123 4.290813 4.290078 2.482066 2.481458 0.000000 2.079675 2.436857 5.029383 5.406025 6.364074 4.962100 7.414769 6.874644 3.963414 8.713226 8.258980 9.087056 2.554716 1.091291 2.171835 4.640227 7.347089 6.352308 9.549521 8.803561 10.152733 0.000000 2.010541 3.686464 6.050113 4.863192 6.834823 5.608311 7.949870 7.142827 4.327701 9.147227 8.458474 9.375105 3.209363 1.089889 2.172593 4.451659 8.001814 6.522790 10.022569 8.884822 10.393762 1.780729 0.000000 3.816682 1.892817 1.016716 5.148183 3.328632 2.033784 3.910894 4.402783 2.584831 5.262280 5.632688 5.993442 2.486564 4.550767 4.970945 3.995050 3.625046 4.514377 5.926500 6.502661 7.054855 4.292282 5.508634 0.000000 5.185899 3.586953 1.006230 5.527843 2.530571 2.038033 2.731969 3.652769 3.295411 3.926695 4.607306 4.722632 3.862845 6.143821 6.610618 4.479086 2.526127 4.093397 4.523058 5.545741 5.717884 5.947863 7.028414 1.760499 0.000000 3.388847 4.025777 6.560826 6.450583 7.851475 6.483448 8.676407 8.536677 5.424010 9.988383 9.869288 10.530274 4.101541 2.150506 1.093796 5.874916 8.410116 8.163330 10.690510 10.495524 11.582472 2.522217 2.509834 5.814109 7.512549 0.000000 2.687540 3.874505 6.025034 5.102623 6.871561 5.667879 7.642392 7.527031 4.513262 8.871490 8.775913 9.384372 3.512214 2.160554 1.092311 4.675787 7.428322 7.231027 9.556113 9.402996 10.395713 3.075419 2.515403 5.499064 7.012226 1.773535 0.000000 2.754979 2.733532 5.026536 5.645879 6.433002 5.057991 7.116305 7.299461 4.192262 8.455369 8.611095 9.126662 2.949434 2.160201 1.091085 4.881072 6.751540 7.100527 9.091907 9.351619 10.184870 2.500541 3.074972 4.304842 5.955391 1.772042 1.778720 0.000000 C12H12N2O2 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 0 204.1405999999999 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;3;4;1;2;17;18;19;20;21;22;23;24;25;26;27;28/rA:28nO0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.8626,.7334,-.1878;2.3382,-1.4349,-.5298;-.2476,-2.0697,-.4266;.1551,2.6079,.5272;-1.8709,-.3455,-.0724;-.4495,-.7578,-.2115;-2.7164,-1.0615,.7863;-2.3876,.7258,-.8098;.603,.1475,-.1008;-4.056,-.7042,.9107;-3.73,1.0716,-.691;-4.5656,.3608,.1694;1.9916,-.2819,-.2935;4.2731,.4228,-.3218;4.8445,-.1073,.9826;.354,1.503,.2463;-2.3157,-1.8763,1.3789;-1.7408,1.2843,-1.4741;-4.698,-1.2516,1.591;-4.1216,1.9008,-1.2684;-5.6089,.639,.2657;4.4034,-.2922,-1.1359;4.7225,1.3758,-.6003;.7073,-2.3952,-.5534;-1.0303,-2.6616,-.649;5.9225,-.2601,.8773;4.6739,.6044,1.7934;4.3853,-1.0622,1.2431; 1.3352622 0.2711568 0.2413640 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= 732 RedAO= T EigKep= 1.41D-06 NBF= 732 NBsUse= 731 1.00D-06 EigRej= 4.40D-07 NBFU= 731 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= 817 817 817 817 817 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -724.692885440691 -724.739436679874 -0.046551239183 -724.739441186875 -0.000004507001 -724.739609940578 -0.000168753704 -724.739661234956 -0.000051294378 -724.739669395554 -0.000008160598 -724.739669930234 -0.000000534679 -724.739669984982 -0.000000054749 -724.739669992473 -0.000000007491 -724.739669993008 -0.000000000535 -724.739669993152 -0.000000000144 -724.739669993181 -0.000000000029 -724.739669993138 0.000000000043 -724.739669993 13 7.214558052905e+02 -3.725184303341e+03 1.260936474089e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245334178 LenY= 4244647766 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. PT14067.100S 2023-01-25T07:44:25.000 -19.17044 -19.11691 -14.36058 -14.29218 -10.31175 -10.27085 -10.23121 -10.21237 -10.20809 -10.20087 -10.19732 -10.19652 -10.19626 -10.19574 -10.19371 -10.16737 -1.11123 -1.02469 -0.96871 -0.89343 -0.88002 -0.81600 -0.78510 -0.77114 -0.76267 -0.68611 -0.65429 -0.63071 -0.61816 -0.58668 -0.57798 -0.53578 -0.53427 -0.51785 -0.49299 -0.48182 -0.47456 -0.46683 -0.45747 -0.44570 -0.43790 -0.42191 -0.40398 -0.39439 -0.38331 -0.37727 -0.37392 -0.36843 -0.35335 -0.34835 -0.34691 -0.33281 -0.31271 -0.29076 -0.28119 -0.27724 -0.23970 -0.06992 -0.03675 -0.01999 -0.01221 0.00478 0.00857 0.01469 0.02029 0.02717 0.02814 0.03276 0.03705 0.04059 0.04306 0.05006 0.05771 0.06050 0.06687 0.06996 0.07566 0.08016 0.08564 0.08777 0.09229 0.09369 0.10518 0.10951 0.11044 0.11836 0.12005 0.12091 0.12786 0.13521 0.13889 0.14137 0.14322 0.14791 0.15529 0.15871 0.16241 0.16428 0.16745 0.17409 0.17517 0.17809 0.17914 0.18605 0.18797 0.19075 0.19282 0.19646 0.20104 0.20468 0.21124 0.21393 0.21712 0.21796 0.22507 0.22571 0.22813 0.23306 0.23610 0.23956 0.24632 0.24677 0.25268 0.25518 0.25866 0.26258 0.26804 0.27838 0.28068 0.28816 0.28941 0.29319 0.29713 0.29899 0.30267 0.31033 0.31383 0.31563 0.31912 0.32459 0.32639 0.33270 0.33400 0.33706 0.34148 0.34828 0.35049 0.35965 0.36993 0.38072 0.38598 0.39574 0.40064 0.40177 0.40745 0.40972 0.41541 0.42331 0.43325 0.43878 0.44771 0.45262 0.45957 0.46124 0.46414 0.47025 0.47652 0.48410 0.48565 0.49072 0.49553 0.49832 0.51145 0.51702 0.52616 0.52823 0.53167 0.53881 0.54439 0.54740 0.55355 0.55756 0.56040 0.56313 0.57045 0.57390 0.58036 0.58527 0.58826 0.59066 0.59583 0.60114 0.60442 0.61136 0.61392 0.61758 0.62462 0.63759 0.64134 0.64458 0.64670 0.65894 0.66082 0.66370 0.67260 0.67742 0.68049 0.68190 0.69192 0.70107 0.70712 0.70970 0.71356 0.72295 0.72558 0.73265 0.73552 0.75588 0.76222 0.76510 0.77030 0.77782 0.78204 0.79371 0.80078 0.80383 0.80652 0.80843 0.82603 0.83278 0.83575 0.84403 0.85409 0.86104 0.86444 0.86943 0.87414 0.87987 0.89542 0.89896 0.90268 0.91336 0.92116 0.92612 0.93657 0.94722 0.95542 0.96972 0.98540 0.98792 0.99473 1.00322 1.02363 1.02744 1.03534 1.04535 1.04962 1.05301 1.05807 1.06798 1.07546 1.07677 1.08560 1.09389 1.10764 1.11184 1.11306 1.11789 1.12260 1.13436 1.14436 1.14801 1.15598 1.16050 1.16549 1.17223 1.17627 1.18747 1.19237 1.20077 1.20431 1.21394 1.21712 1.22263 1.23021 1.23856 1.24351 1.24568 1.25224 1.25908 1.25939 1.27213 1.27880 1.28405 1.29468 1.29906 1.30649 1.31144 1.31779 1.32426 1.33162 1.33383 1.34378 1.34544 1.35623 1.35976 1.36189 1.36836 1.38118 1.38497 1.39240 1.39515 1.40558 1.40818 1.41042 1.41898 1.42747 1.43729 1.45550 1.46074 1.47029 1.47465 1.48170 1.48451 1.49485 1.49982 1.50166 1.51053 1.51529 1.52424 1.55049 1.55610 1.56652 1.57404 1.58677 1.60166 1.61253 1.62596 1.63126 1.63487 1.64047 1.65113 1.65671 1.67227 1.68736 1.70118 1.71806 1.73160 1.73671 1.75048 1.76537 1.77719 1.79342 1.81159 1.82836 1.84553 1.86644 1.86962 1.88884 1.89549 1.90800 1.92145 1.93238 1.94434 1.96527 1.96890 1.98595 1.99771 2.01171 2.01590 2.02108 2.02601 2.03830 2.06354 2.06552 2.07789 2.08979 2.09279 2.11699 2.12465 2.13371 2.14537 2.17410 2.18369 2.21953 2.22243 2.24167 2.24666 2.25919 2.28985 2.30780 2.31587 2.34431 2.35288 2.38572 2.40047 2.42144 2.43395 2.45245 2.46028 2.47129 2.49468 2.50508 2.51841 2.53306 2.54556 2.57651 2.61933 2.63827 2.65166 2.65830 2.68240 2.70011 2.71191 2.72755 2.74663 2.75961 2.77138 2.78069 2.78297 2.78921 2.79878 2.81469 2.82123 2.83459 2.84794 2.85704 2.86243 2.87227 2.88029 2.88743 2.89505 2.90417 2.90704 2.91082 2.91551 2.92857 2.94198 2.95430 2.96958 2.98322 2.99103 2.99543 3.01204 3.01515 3.03400 3.03986 3.05613 3.06561 3.07243 3.08362 3.09209 3.10826 3.11598 3.12302 3.13621 3.13826 3.15947 3.16343 3.19134 3.19670 3.20020 3.20251 3.22192 3.23498 3.24335 3.24633 3.25079 3.25986 3.27066 3.27361 3.28499 3.29649 3.31323 3.31887 3.32635 3.34672 3.35803 3.36463 3.37226 3.39052 3.40749 3.41177 3.41345 3.43522 3.45769 3.47176 3.48051 3.49651 3.51244 3.51927 3.53809 3.54825 3.56431 3.57358 3.58666 3.59335 3.61660 3.62302 3.63819 3.64829 3.66000 3.67409 3.67838 3.68939 3.69687 3.70505 3.71173 3.71566 3.72628 3.74626 3.76839 3.77656 3.78189 3.79324 3.80948 3.83681 3.84771 3.86497 3.87264 3.88724 3.92571 3.94347 3.95509 3.98579 4.00291 4.05493 4.07120 4.08261 4.09229 4.09482 4.12245 4.14612 4.15788 4.16891 4.17410 4.19553 4.20063 4.21241 4.22700 4.23793 4.28153 4.28384 4.29827 4.30312 4.31075 4.31839 4.32210 4.32933 4.33409 4.34634 4.35973 4.36236 4.38234 4.38974 4.40269 4.41969 4.44116 4.45346 4.45506 4.46586 4.47540 4.48164 4.49257 4.51400 4.51795 4.53836 4.55317 4.55927 4.57013 4.57585 4.58516 4.60658 4.61566 4.63161 4.66020 4.66718 4.69059 4.69630 4.71545 4.72954 4.74271 4.79168 4.79711 4.83651 4.84199 4.84559 4.89418 4.96724 5.00720 5.02541 5.09141 5.13100 5.16359 5.20152 5.21779 5.26673 5.29134 5.30579 5.32224 5.35498 5.39956 5.43009 5.47769 5.50953 5.55076 5.56537 5.62698 5.65573 5.71659 5.75629 5.76965 5.79079 5.81176 5.82219 5.82807 5.86034 5.87469 5.92918 5.94379 5.95918 6.00558 6.04083 6.12636 6.20564 6.23659 6.29517 6.31265 6.38261 6.41586 6.54741 6.61015 6.62595 7.04548 7.06730 7.07479 7.08001 7.09653 7.13442 7.16208 7.17675 7.17991 7.18884 7.21314 7.22116 7.23232 7.25135 7.28325 7.30344 7.33650 7.35513 7.37848 7.39499 7.39937 7.40691 7.43572 7.44345 7.45435 7.48656 7.50194 7.52393 7.55048 7.57926 7.62467 7.65228 7.66697 7.69647 7.70497 7.72729 7.74742 7.85311 7.88343 7.89042 7.90057 7.94458 7.95810 7.96764 7.97028 8.02692 8.06342 8.09665 8.19133 8.23326 8.26065 8.26545 8.30014 8.35176 8.41030 8.43217 8.45763 8.49061 8.52009 8.76059 8.86057 9.37233 10.24380 10.26023 10.26570 10.49340 10.77649 10.91185 10.97313 11.11347 11.21031 11.22981 14.40653 14.42566 14.47413 14.54732 14.57333 14.67010 14.80004 14.95453 15.10069 15.21861 23.99904 24.26308 24.47999 24.78838 24.92868 24.98932 25.11873 25.33985 25.35232 25.39606 25.51544 25.78511 36.12808 37.07781 50.23638 50.47329 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 O O N N C C C C C C C C C C C C H H H H H H H H H H H H -0.552568 -0.759217 -0.950756 -1.129928 1.261629 0.678407 -0.568586 -0.366122 0.521700 -0.173670 -0.259372 -0.365622 0.628666 0.060176 -0.409536 0.328328 0.150922 0.160918 0.136545 0.138948 0.136662 0.173829 0.150297 0.301875 0.237807 0.148086 0.152145 0.168435 -0.00000 -1.7015 -4.2340 -0.9952 4.6703 -72.3693 -101.0153 -93.6721 3.6716 -0.1100 -5.5763 16.6496 -11.9964 -4.6532 3.6716 -0.1100 -5.5763 32.0262 -63.0433 -4.0679 -9.8615 21.0264 8.9560 8.9685 -4.6188 -14.7015 7.7993 -4278.0381 -947.8064 -325.9775 -0.8729 -70.4176 16.7101 -16.0440 -11.0879 -7.7975 -963.0829 -872.1532 -198.1179 -53.1867 9.1832 6.9610 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ08 APULGAR 2023-01-25T00:00:00.000 0 Single Point phenamacril CONF1 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-724.73967 RMSD=1.898e-09 Dipole=-0.6676627,-1.6727457,-0.3637782 Quadrupole=12.3820171,-9.0797331,-3.302284,2.7459648,-0.0294064,-4.0184046 PG=C01 [X(C12H12N2O2)] 0 2.8879261484 0.7215017075 -0.1659231353 0 2.3647192755 -1.4527928728 -0.4694591038 0 -0.2220852262 -2.0843989662 -0.3716591963 0 0.1767061235 2.610671139 0.4942316349 0 -1.8468317161 -0.352892688 -0.0619220446 0 -0.4247492408 -0.7683995038 -0.1833432068 0 -2.6985372117 -1.0517810637 0.8047026526 0 -2.3578756077 0.7041152994 -0.8234103836 0 0.6274390027 0.1384274998 -0.0829834033 0 -4.0387642716 -0.6915950151 0.9129410943 0 -3.7008712333 1.0527497115 -0.7205518327 0 -4.5427516154 0.3590435164 0.1477311095 0 2.0171631787 -0.2953126864 -0.2579006051 0 4.2991296082 0.4077399502 -0.2842954034 0 4.8613683732 -0.0972466938 1.0340210764 0 0.3768476476 1.5004533227 0.2361184023 0 -2.3023056793 -1.8551229926 1.4156162593 0 -1.7063057385 1.2493756853 -1.4939629082 0 -4.6857134866 -1.2254705406 1.5993828095 0 -4.0880476992 1.8707454421 -1.3165543657 0 -5.5864517503 0.639555599 0.231537978 0 4.4346437967 -0.3229039531 -1.0834901732 0 4.750999195 1.3550330071 -0.5780783113 0 0.7334151635 -2.4126596216 -0.485569619 0 -1.0036313717 -2.6801540776 -0.587902698 0 5.9399259393 -0.2524467499 0.9390671586 0 4.6856726095 0.6301599861 1.829730733 0 4.3998207381 -1.0466719596 1.3097612728