Gaussian 16 GINC-FUENTE APULGAR Optimization propamocarb CONF30 gas EM64L-G16RevC.01 16-Dec-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 33 33 52 52 406 (5D, 7F) 6-311+G(d,p) 93 93 C1[X(C9H20N2O2)] C1[X(C9H20N2O2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 168.10849999999994 0 1 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;3;4;1;2;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33/rA:33nO0O0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.7331,.2528,.3286;-1.1988,2.2508,-.5674;2.1901,-1.065,.325;.2629,1.0969,.7523;2.3419,1.2645,-.5962;3.0651,.012,-.1128;1.4265,1.8942,.4512;2.9239,-2.0659,1.0669;1.4658,-1.6673,-.7734;-3.0279,.3197,-.2552;-3.7355,-.9879,.0323;-.9086,1.2903,.104;-3.0508,-2.2018,-.5801;3.1093,1.9933,-.8723;1.7733,1.0755,-1.5105;3.6896,.2938,.7407;3.7602,-.3331,-.8984;1.9867,2.0563,1.3766;1.0899,2.8725,.1124;.4622,.1693,1.0995;3.4053,-1.6132,1.9345;3.7038,-2.5667,.4721;2.2415,-2.8344,1.4319;.8386,-.9333,-1.2775;.8038,-2.4483,-.3973;2.1277,-2.1207,-1.5278;-2.9521,.4842,-1.3341;-3.5871,1.1614,.1625;-3.8399,-1.1191,1.1123;-4.751,-.8995,-.3627;-2.9543,-2.0966,-1.6623;-2.0517,-2.3484,-.1712;-3.6219,-3.1102,-.389; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-4606997/Gau-32295.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-4606997/" chk=/home/apulgar/almacen/pesticidas/F2-F4/propamocarb/gaussian/gas/CONF30/opt- #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization propamocarb CONF30 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 2 3 3 3 4 4 4 5 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 13 13 13 10 12 12 6 8 9 7 12 20 6 7 14 15 16 17 18 19 21 22 23 24 25 26 11 27 28 13 29 30 31 32 33 1.4219 1.3442 1.2073 1.4551 1.4459 1.447 1.4424 1.3528 1.0103 1.5249 1.527 1.0937 1.0931 1.0945 1.1043 1.0939 1.0886 1.0906 1.1013 1.0907 1.0891 1.0908 1.1013 1.5143 1.094 1.0934 1.5223 1.093 1.0932 1.0915 1.0895 1.0899 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 10 6 6 8 7 7 12 6 6 6 7 7 14 3 3 3 5 5 16 4 4 4 5 5 18 3 3 3 21 21 22 3 3 3 24 24 25 1 1 1 11 11 27 10 10 10 13 13 29 1 1 2 11 11 11 31 31 32 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 12 8 9 9 12 20 20 7 14 15 14 15 15 5 16 17 16 17 17 5 18 19 18 19 19 21 22 23 22 23 23 24 25 26 25 26 26 11 27 28 27 28 28 13 29 30 29 30 30 2 4 4 31 32 33 32 33 33 116.9761 111.1961 112.3764 110.8188 121.2998 114.8455 117.8283 113.9258 107.1333 111.7043 108.6025 109.4577 105.6107 114.7177 107.4032 111.1732 107.8395 109.2491 106.027 113.5068 108.5735 108.1997 109.5334 110.0273 106.7662 110.179 113.3945 109.9987 107.8021 107.6022 107.6613 111.0422 109.8796 112.9867 107.0173 107.8541 107.8279 107.8734 110.4234 110.188 110.4503 110.6813 107.2421 113.7053 109.6268 107.1992 110.1688 109.6858 106.1408 124.0277 109.9196 126.0465 111.2108 111.6401 111.0045 107.6997 107.4828 107.6096 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 12 12 12 10 10 8 8 8 9 9 9 6 6 6 9 9 9 6 6 6 8 8 8 12 12 12 20 20 20 7 7 20 20 7 7 7 14 14 14 15 15 15 6 6 6 14 14 14 15 15 15 1 1 1 27 27 27 28 28 28 10 10 10 29 29 29 30 30 30 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 10 10 10 12 12 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 7 7 7 7 7 7 12 12 12 12 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 11 27 28 2 4 5 16 17 5 16 17 21 22 23 21 22 23 24 25 26 24 25 26 5 18 19 5 18 19 1 2 1 2 3 16 17 3 16 17 3 16 17 4 18 19 4 18 19 4 18 19 13 29 30 13 29 30 13 29 30 31 32 33 31 32 33 31 32 33 175.5693 54.7844 -63.504 -0.871 178.2749 -165.7035 -45.8545 69.7202 69.414 -170.737 -55.1622 58.4384 -62.4851 176.9025 -175.8088 63.2677 -57.3446 -60.2355 -178.4353 61.0986 174.6751 56.4752 -63.9909 -93.0895 144.8507 29.3311 58.9885 -63.0713 -178.5909 165.9903 -14.8852 14.7081 -166.1673 58.7116 -60.8947 -175.7035 178.8421 59.2358 -55.573 -65.9573 174.4364 59.6276 -69.0716 52.4533 169.5249 171.6277 -66.8473 50.2242 56.7903 178.3152 -64.6132 -62.2844 61.5205 176.3138 58.4837 -177.7114 -62.9181 177.0976 -59.0975 55.6958 -57.5405 62.7789 -177.1572 178.9492 -60.7314 59.3325 62.4648 -177.2158 -57.152 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 419 A 406 A 628 419 882.8539957255 33 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 406 RedAO= T EigKep= 1.94D-05 NBF= 406 NBsUse= 406 1.00D-06 EigRej= -1.00D+00 NBFU= 406 Berny optimization. local minimum Step number 12 out of a maximum of 169 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00189 0.00458 0.00508 0.00574 0.00646 0.00897 0.01085 0.01119 0.01538 0.01957 0.02319 0.02433 0.02919 0.03626 0.04048 0.04328 0.04514 0.04936 0.04975 0.05374 0.05547 0.05581 0.05639 0.05653 0.05927 0.07280 0.07292 0.07619 0.07732 0.08124 0.08552 0.08601 0.09708 0.09929 0.11301 0.12364 0.12528 0.13223 0.13670 0.13819 0.14988 0.15409 0.15991 0.15999 0.16001 0.16004 0.16013 0.16054 0.16106 0.16435 0.17494 0.17597 0.21815 0.21903 0.21943 0.22487 0.22821 0.24140 0.25244 0.27111 0.28822 0.29957 0.30066 0.30782 0.33235 0.33449 0.33542 0.34275 0.34334 0.34375 0.34392 0.34412 0.34458 0.34469 0.34588 0.34687 0.34728 0.34734 0.34776 0.34857 0.34905 0.34978 0.37272 0.37619 0.37853 0.39010 0.39551 0.41786 0.45964 0.49653 0.52257 0.57528 0.99692 -2.24385674e-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 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 2.72686 2.57503 2.29758 2.78073 2.75916 2.76311 2.75513 2.57166 1.91634 2.89816 2.90167 2.07091 2.06753 2.07002 2.09146 2.06962 2.06021 2.06470 2.08896 2.06459 2.06029 2.06364 2.08790 2.87122 2.06701 2.06640 2.89398 2.06931 2.07077 2.06896 2.06381 2.06555 2.02730 1.93614 1.96041 1.93462 2.10407 2.00172 2.03022 1.98937 1.87440 1.94163 1.89587 1.90411 1.85274 2.00209 1.86929 1.92815 1.88908 1.90842 1.86082 1.97428 1.88860 1.87584 1.91757 1.92373 1.88095 1.91857 1.96559 1.91568 1.88856 1.88662 1.88684 1.93022 1.91137 1.96043 1.87533 1.89281 1.89131 1.87516 1.90419 1.90207 1.94806 1.95109 1.88258 1.97461 1.90063 1.87696 1.92239 1.92224 1.86316 2.16073 1.91776 2.20465 1.93656 1.93111 1.94090 1.88222 1.88276 1.88820 3.00773 0.89311 -1.15841 -0.01719 3.11442 -2.91882 -0.82211 1.19791 1.18836 -2.99811 -0.97809 1.02297 -1.08427 3.09588 -3.06969 1.10625 -0.99678 -1.07415 -3.13763 1.04322 3.03220 0.96872 -1.13361 -1.57936 2.57508 0.54820 0.98531 -1.14344 3.11287 2.86740 -0.28449 0.31166 -2.84023 1.03585 -1.04987 -3.07046 3.13681 1.05109 -0.96950 -1.12594 3.07152 1.05094 -1.17384 0.93860 3.00886 3.02045 -1.15030 0.91997 1.00805 3.12048 -1.09244 -1.09879 1.04498 3.05773 0.98804 3.13181 -1.13862 3.09839 -1.04103 0.97173 -1.03477 1.05379 -3.13047 3.11677 -1.07785 1.02106 1.06630 -3.12832 -1.02940 0.00002 0.00002 -0.00002 0.00000 -0.00000 0.00000 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0.00060 0.00075 0.00078 0.00083 0.00012 0.00011 -0.00011 -0.00012 -0.00030 -0.00019 -0.00017 -0.00031 -0.00019 -0.00017 -0.00033 -0.00022 -0.00020 -0.00033 -0.00037 -0.00041 -0.00031 -0.00035 -0.00039 -0.00027 -0.00031 -0.00035 -0.00016 -0.00015 -0.00017 -0.00020 -0.00019 -0.00021 -0.00012 -0.00012 -0.00014 -0.00018 -0.00016 -0.00018 -0.00019 -0.00017 -0.00019 -0.00014 -0.00011 -0.00014 2.72694 2.57508 2.29757 2.78073 2.75916 2.76313 2.75512 2.57162 1.91633 2.89815 2.90166 2.07092 2.06753 2.07003 2.09147 2.06962 2.06021 2.06470 2.08895 2.06459 2.06028 2.06365 2.08790 2.87119 2.06701 2.06639 2.89397 2.06931 2.07078 2.06896 2.06382 2.06556 2.02728 1.93608 1.96043 1.93457 2.10410 2.00176 2.03028 1.98934 1.87440 1.94169 1.89588 1.90412 1.85270 2.00213 1.86922 1.92819 1.88902 1.90848 1.86080 1.97432 1.88855 1.87587 1.91756 1.92375 1.88092 1.91856 1.96559 1.91566 1.88858 1.88661 1.88686 1.93024 1.91135 1.96042 1.87531 1.89282 1.89133 1.87514 1.90416 1.90204 1.94809 1.95112 1.88261 1.97463 1.90063 1.87699 1.92238 1.92222 1.86313 2.16075 1.91778 2.20461 1.93657 1.93112 1.94090 1.88223 1.88275 1.88818 3.00785 0.89323 -1.15827 -0.01722 3.11438 -2.91874 -0.82213 1.19785 1.18855 -2.99802 -0.97805 1.02307 -1.08418 3.09596 -3.06965 1.10628 -0.99677 -1.07407 -3.13753 1.04332 3.03238 0.96893 -1.13341 -1.57884 2.57562 0.54880 0.98606 -1.14266 3.11370 2.86752 -0.28438 0.31156 -2.84034 1.03555 -1.05006 -3.07063 3.13651 1.05090 -0.96967 -1.12627 3.07131 1.05074 -1.17417 0.93822 3.00845 3.02014 -1.15065 0.91958 1.00778 3.12017 -1.09279 -1.09894 1.04483 3.05756 0.98785 3.13162 -1.13883 3.09827 -1.04115 0.97159 -1.03495 1.05363 -3.13065 3.11658 -1.07802 1.02088 1.06616 -3.12844 -1.02954 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000004 0.001614 0.000466 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.053390e-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 R29 R30 R31 R32 1 1 2 3 3 3 4 4 4 5 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 13 13 13 10 12 12 6 8 9 7 12 20 6 7 14 15 16 17 18 19 21 22 23 24 25 26 11 27 28 13 29 30 31 32 33 1.443 1.3626 1.2158 1.4715 1.4601 1.4622 1.458 1.3609 1.0141 1.5336 1.5355 1.0959 1.0941 1.0954 1.1068 1.0952 1.0902 1.0926 1.1054 1.0925 1.0903 1.092 1.1049 1.5194 1.0938 1.0935 1.5314 1.095 1.0958 1.0948 1.0921 1.093 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 10 6 6 8 7 7 12 6 6 6 7 7 14 3 3 3 5 5 16 4 4 4 5 5 18 3 3 3 21 21 22 3 3 3 24 24 25 1 1 1 11 11 27 10 10 10 13 13 29 1 1 2 11 11 11 31 31 32 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 12 8 9 9 12 20 20 7 14 15 14 15 15 5 16 17 16 17 17 5 18 19 18 19 19 21 22 23 22 23 23 24 25 26 25 26 26 11 27 28 27 28 28 13 29 30 29 30 30 2 4 4 31 32 33 32 33 33 116.156 110.9327 112.3233 110.8457 120.5546 114.6902 116.3232 113.9827 107.3954 111.2471 108.6251 109.0977 106.1544 114.7113 107.1024 110.4749 108.2361 109.3442 106.6169 113.1177 108.2089 107.4779 109.8686 110.2216 107.7708 109.9258 112.6203 109.7603 108.2067 108.0954 108.108 110.5934 109.5135 112.3242 107.4487 108.4499 108.3643 107.4387 109.1022 108.9804 111.6155 111.7894 107.864 113.1366 108.8981 107.5416 110.1446 110.136 106.7514 123.8005 109.8796 126.3172 110.9568 110.6445 111.2052 107.8435 107.8742 108.1857 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 12 12 12 10 10 8 8 8 9 9 9 6 6 6 9 9 9 6 6 6 8 8 8 12 12 12 20 20 20 7 7 20 20 7 7 7 14 14 14 15 15 15 6 6 6 14 14 14 15 15 15 1 1 1 27 27 27 28 28 28 10 10 10 29 29 29 30 30 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 10 10 10 12 12 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 7 7 7 7 7 7 12 12 12 12 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 11 27 28 2 4 5 16 17 5 16 17 21 22 23 21 22 23 24 25 26 24 25 26 5 18 19 5 18 19 1 2 1 2 3 16 17 3 16 17 3 16 17 4 18 19 4 18 19 4 18 19 13 29 30 13 29 30 13 29 30 31 32 33 31 32 33 31 32 172.3302 51.1714 -66.3718 -0.9846 178.4432 -167.2362 -47.1032 68.6353 68.0882 -171.7788 -56.0403 58.6121 -62.124 177.3809 -175.8803 63.3836 -57.1115 -61.544 -179.773 59.7723 173.7325 55.5035 -64.9513 -90.4907 147.5409 31.4096 56.4541 -65.5143 178.3544 164.2898 -16.3003 17.8571 -162.733 59.3496 -60.1533 -175.9244 179.726 60.2231 -55.548 -64.5117 175.9854 60.2143 -67.2561 53.7776 172.395 173.0591 -65.9072 52.7103 57.7569 178.7906 -62.592 -62.9558 59.8728 175.1952 56.6108 179.4394 -65.2382 177.5248 -59.6466 55.6758 -59.2877 60.3779 -179.3628 178.5778 -61.7565 58.5027 61.0947 -179.2397 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0306810708 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.10849999999994 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;3;4;1;2;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33/rA:33nO0O0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.7331,.2528,.3286;-1.1988,2.2508,-.5674;2.1901,-1.065,.325;.2629,1.0969,.7523;2.3419,1.2645,-.5962;3.0651,.012,-.1128;1.4265,1.8942,.4512;2.9239,-2.0659,1.0669;1.4658,-1.6673,-.7734;-3.0279,.3197,-.2552;-3.7355,-.9879,.0323;-.9086,1.2903,.104;-3.0508,-2.2018,-.5801;3.1093,1.9933,-.8723;1.7733,1.0755,-1.5105;3.6896,.2938,.7407;3.7602,-.3331,-.8984;1.9867,2.0563,1.3766;1.0899,2.8725,.1124;.4622,.1693,1.0995;3.4053,-1.6132,1.9345;3.7038,-2.5667,.4721;2.2415,-2.8344,1.4319;.8386,-.9333,-1.2775;.8038,-2.4483,-.3973;2.1277,-2.1207,-1.5278;-2.9521,.4842,-1.3341;-3.5871,1.1614,.1625;-3.8399,-1.119,1.1123;-4.751,-.8995,-.3627;-2.9543,-2.0967,-1.6623;-2.0517,-2.3484,-.1712;-3.6219,-3.1102,-.389; 0.000000 2.253982 0.000000 4.138623 4.824500 0.000000 2.208152 2.282487 2.927522 0.000000 4.299420 3.675692 2.509627 2.483767 0.000000 4.824489 4.837349 1.455073 3.126924 1.524915 0.000000 3.562627 2.838468 3.058759 1.442351 1.527013 2.558485 0.000000 5.254411 6.188812 1.445896 4.145203 3.767752 2.393578 4.278262 0.000000 3.890303 4.742818 1.447009 3.378660 3.065003 2.411257 3.766368 2.381525 0.000000 1.421881 2.678089 5.429674 3.528188 5.462966 6.102410 4.776967 6.546936 4.940660 0.000000 2.374101 4.157291 5.933279 4.566296 6.511745 6.875195 5.926826 6.824903 5.306992 1.514257 0.000000 1.344154 1.207274 3.898534 1.352820 3.325238 4.179905 2.436781 5.184535 3.893003 2.358481 3.631287 0.000000 2.930340 4.822387 5.438592 4.861743 6.410669 6.520985 6.155200 6.199014 4.552234 2.542415 1.522302 4.153513 0.000000 5.283975 4.326567 3.410480 3.397783 1.093683 2.122297 2.143226 4.502381 4.013756 6.391132 7.520359 4.194159 7.458556 0.000000 4.043980 3.332299 2.850293 2.720617 1.093134 2.180189 2.153785 4.223109 2.856627 5.019758 6.081392 3.137717 5.905692 1.741989 0.000000 5.438556 5.425697 2.065895 3.519619 2.132136 1.094530 2.786937 2.502185 3.329273 6.791009 7.568139 4.747903 7.307945 2.413887 3.058004 0.000000 5.659059 5.601600 2.120692 4.123170 2.157555 1.104262 3.496936 2.750284 2.656974 6.849633 7.581493 5.043614 7.069797 2.415864 2.511279 1.756354 0.000000 4.264759 3.736934 3.299980 2.069294 2.155287 2.749605 1.093856 4.238692 4.331183 5.552018 6.619474 3.254116 6.880150 2.514324 3.056604 2.531918 3.745677 0.000000 3.857340 2.467162 4.093841 2.060659 2.157656 3.483458 1.088627 5.353689 4.640651 4.858818 6.180030 2.549003 6.585820 2.412614 2.515966 3.715242 4.292794 1.751755 0.000000 2.328192 3.141698 2.260326 1.010295 2.758372 2.875702 2.079813 3.325198 2.808588 3.746767 4.483063 2.031471 4.558915 3.771249 3.058123 3.249751 3.888540 2.441723 2.945484 0.000000 5.697776 6.510662 2.089964 4.314776 3.977028 2.636024 4.291650 1.090605 3.331309 7.065226 7.416234 5.512874 6.953509 4.579594 4.664819 2.267768 3.128864 3.973570 5.366849 3.540740 0.000000 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0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.10849999999994 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;3;4;1;2;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33/rA:33nO0O0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6909,-.3448,-.5094;-1.1801,-2.3275,.4837;2.098,1.0783,-.1784;.3548,-1.1845,-.7921;2.3085,-1.2612,.763;3.0031,.0365,.3324;1.5188,-1.9488,-.3601;2.8482,2.1439,-.8371;1.2308,1.6215,.866;-3.031,-.4312,.0187;-3.7208,.8912,-.271;-.8573,-1.3787,-.2047;-3.0582,2.0814,.4287;3.0866,-1.9481,1.1148;1.6443,-1.0914,1.6156;3.7066,-.202,-.4727;3.6061,.4265,1.1745;2.1669,-2.1056,-1.2288;1.1647,-2.9252,-.0286;.5588,-.2403,-1.1007;3.4348,1.7315,-1.6614;3.5383,2.6658,-.1492;2.1564,2.8823,-1.2491;.5927,.8401,1.2794;.578,2.3849,.4376;1.8046,2.078,1.6925;-2.9802,-.6324,1.0926;-3.5468,-1.2706,-.4558;-3.7382,1.0524,-1.354;-4.7639,.7971,.0512;-3.0563,1.9455,1.5151;-2.0215,2.191,.1033;-3.5853,3.0132,.2082; 1.0070906 0.4683076 0.3511736 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= 419 419 419 419 419 MxSgAt= 33 MxSgA2= 33. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 406 RedAO= T EigKep= 2.02D-05 NBF= 406 NBsUse= 406 1.00D-06 EigRej= -1.00D+00 NBFU= 406 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 419 419 419 419 419 MxSgAt= 33 MxSgA2= 33. 1 6.91224009e-01 1.07871681e+00 -1.13951861e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 8 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.000966469 -0.011429293 0.005589597 -0.004014965 0.012114351 -0.009429936 -0.002532179 0.000681176 0.002672321 0.001830744 -0.002264703 0.005245331 0.001270139 0.001994948 -0.003929580 0.005649816 0.004861014 -0.000142251 0.004979166 0.006708889 0.000779560 0.002230213 -0.004905792 0.006791108 -0.007226036 -0.002815009 -0.005555405 -0.011036039 0.000927143 -0.004009790 -0.002926055 -0.000602240 0.001283171 0.005672847 -0.000244677 0.003571962 0.001185667 -0.003384189 -0.001076205 0.001106605 0.001341363 -0.000272952 -0.001005946 -0.000746898 -0.000303496 0.000247673 0.000092827 0.001003359 0.000840815 -0.001593002 -0.001580827 0.000821078 -0.000332835 0.001522016 -0.001778675 0.000592817 -0.000824732 -0.000930284 -0.002471469 -0.000195133 0.000699440 0.000942751 0.001227598 0.001843920 -0.000637127 -0.002613488 -0.001200855 -0.001117061 0.000354125 -0.000591516 0.001289488 -0.000036886 -0.000763247 -0.000896771 0.000824700 0.002643280 -0.000774675 -0.001324702 0.002479352 0.000776842 -0.000433796 0.001528558 0.001425096 0.000806884 0.000904192 0.000431651 0.001734854 -0.001826258 0.000331886 -0.000853737 0.000243470 0.000657527 -0.002305742 0.001949318 0.001015611 0.001029430 -0.001327771 -0.001969638 0.000452642 0.012114351 0.003302057 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -615.186826534370 -615.186831360642 -0.000004826272 -615.186831381579 -0.000000020937 -615.186831423266 -0.000000041687 -615.186831427449 -0.000000004183 -615.186831428172 -0.000000000723 -615.186831428264 -0.000000000091 -615.186831428207 0.000000000057 -615.186831428 8 6.125168929642e+02 -3.198650072513e+03 1.088578192507e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324261300 LenY= 11324085298 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT11190S 2022-12-16T13:54:34.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 O O N N C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.124710 -0.349427 -0.048049 -0.239565 -0.194120 -0.345370 -0.292500 -0.297956 -0.413393 -0.040638 -0.361972 0.098307 -0.424030 0.147712 0.153232 0.138314 0.133461 0.140252 0.185676 0.304050 0.136638 0.121037 0.135847 0.144068 0.140795 0.129019 0.155207 0.159034 0.151799 0.144439 0.133902 0.141712 0.137230 -0.00000 -19.15235 -19.08635 -14.32269 -14.32124 -10.30672 -10.22064 -10.20418 -10.20322 -10.19705 -10.19466 -10.17598 -10.17303 -10.16093 -1.09827 -1.00704 -0.93841 -0.91974 -0.79655 -0.77923 -0.71762 -0.71300 -0.68578 -0.64067 -0.60319 -0.58078 -0.57125 -0.55168 -0.49990 -0.49124 -0.48443 -0.47409 -0.46440 -0.44911 -0.44090 -0.43531 -0.42936 -0.41627 -0.40571 -0.40204 -0.39013 -0.37978 -0.37662 -0.37483 -0.35522 -0.35406 -0.34859 -0.34498 -0.33846 -0.29537 -0.27705 -0.25658 -0.23242 -0.00510 0.00774 0.01200 0.01602 0.02505 0.02962 0.03335 0.04010 0.04311 0.04689 0.04961 0.05477 0.05689 0.06525 0.06945 0.07505 0.07579 0.08046 0.08902 0.09212 0.09364 0.09584 0.10735 0.11211 0.11403 0.11911 0.12168 0.12439 0.13252 0.13426 0.13613 0.14123 0.14993 0.16159 0.16630 0.17000 0.17383 0.18063 0.18149 0.18808 0.19264 0.19583 0.20011 0.20318 0.20669 0.21115 0.21676 0.22091 0.22313 0.22485 0.22781 0.23084 0.23619 0.23830 0.24463 0.24723 0.25062 0.25778 0.26097 0.26498 0.26639 0.27492 0.27764 0.27992 0.28458 0.29120 0.29735 0.30368 0.30907 0.31231 0.31405 0.32525 0.33388 0.33729 0.33854 0.34257 0.36582 0.36908 0.37398 0.38558 0.38853 0.40318 0.40587 0.41822 0.43352 0.44779 0.45787 0.46415 0.47581 0.48297 0.49378 0.51460 0.51735 0.51974 0.52922 0.54304 0.55313 0.55908 0.56452 0.57264 0.57963 0.59083 0.59336 0.61481 0.61817 0.62099 0.63322 0.64497 0.65285 0.65624 0.66158 0.66835 0.67605 0.68543 0.69080 0.69609 0.70109 0.70770 0.71076 0.72014 0.73056 0.73312 0.73562 0.73894 0.74539 0.75061 0.75563 0.76750 0.77597 0.78994 0.80215 0.81479 0.83268 0.86215 0.87344 0.90473 0.91328 0.92594 0.93340 0.96649 0.97093 0.97825 1.00390 1.02728 1.03343 1.05084 1.06726 1.09282 1.09519 1.10759 1.12821 1.14159 1.15894 1.18517 1.19677 1.19993 1.21352 1.23482 1.24445 1.26387 1.28375 1.29984 1.31552 1.34197 1.36242 1.38504 1.39971 1.40445 1.43769 1.45285 1.45977 1.47428 1.48569 1.49976 1.50906 1.51610 1.53000 1.53904 1.54527 1.54857 1.55743 1.56689 1.57742 1.59066 1.60257 1.61194 1.61255 1.61849 1.62607 1.62640 1.64153 1.64840 1.65708 1.66323 1.66956 1.67910 1.68325 1.69164 1.69975 1.71320 1.71778 1.73381 1.75297 1.75846 1.77118 1.77539 1.78774 1.79740 1.80250 1.80893 1.81400 1.83264 1.84335 1.85703 1.87210 1.88043 1.91024 1.93709 1.97172 1.98901 2.00873 2.01782 2.03678 2.05688 2.06533 2.08357 2.09745 2.10043 2.11544 2.12475 2.15006 2.16506 2.17053 2.17858 2.20936 2.24849 2.25701 2.27022 2.28638 2.29991 2.31307 2.33285 2.35133 2.39492 2.41972 2.44309 2.44459 2.44909 2.46051 2.47671 2.48247 2.49845 2.50900 2.51342 2.52701 2.53211 2.54351 2.54965 2.56876 2.57379 2.59128 2.59930 2.62412 2.62710 2.63691 2.63816 2.64679 2.65283 2.66996 2.68249 2.68795 2.70877 2.71642 2.72352 2.74688 2.74733 2.75365 2.76732 2.78829 2.80065 2.80806 2.82338 2.83925 2.85838 2.86948 2.87523 2.89790 2.91848 2.93367 2.94818 2.97492 2.99711 3.02456 3.06169 3.06589 3.09201 3.10703 3.11379 3.16037 3.19204 3.23982 3.33280 3.35198 3.36853 3.39133 3.43732 3.52533 3.59880 3.62636 3.67394 3.71268 3.75725 3.77090 3.78382 3.79087 3.80888 3.81304 3.81868 3.82260 3.83854 3.84119 3.87232 3.87694 4.04977 4.07609 4.09198 4.11677 4.18826 4.22737 4.32917 4.34591 4.84252 4.85740 4.86271 4.93790 5.04781 5.10766 5.24752 5.43119 5.71406 5.88714 23.84076 23.85143 23.86265 23.90451 23.90914 23.92992 23.93888 23.96495 23.98174 35.51760 35.61596 49.92932 50.04396 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 O O N N C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.136168 -0.341863 -0.067689 -0.218260 -0.193583 -0.334210 -0.291317 -0.295933 -0.420135 -0.041140 -0.357658 0.069190 -0.428321 0.148616 0.154979 0.139133 0.134571 0.141575 0.185816 0.302987 0.137496 0.122049 0.137495 0.147594 0.140623 0.130457 0.158511 0.161389 0.153135 0.145506 0.135285 0.141711 0.138158 -0.00000 6.99861651e-01 1.08557210e+00 -7.52629135e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.7789 2.7592 -0.1913 3.2885 -72.9803 -88.7978 -84.1144 -4.9580 -0.2763 1.5383 8.9839 -6.8336 -2.1502 -4.9580 -0.2763 1.5383 -21.4652 13.1176 -2.0535 15.2348 -3.5840 -5.6228 0.0235 -0.0333 -10.6016 -4.9966 -2832.7123 -1346.7880 -317.6264 -0.8655 -17.2709 -32.4665 3.3195 -7.6594 -6.5829 -707.7475 -537.9164 -275.7352 -0.8936 11.1138 3.8537 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -615.1868314 2.292E-9 6.675E-6 6.4086129,-4.8391951,-1.5694178,3.909878,0.7007171,1.4747692 C01 [X(C9H20N2O2)] 0.7211757 -1.0648722 0.1410336 0.000008741 -0.000016651 0.000010131 0.000008160 -0.000009567 0.000011557 -0.000001973 0.000004205 0.000011985 -0.000008959 0.000009089 -0.000010275 -0.000002023 -0.000005669 0.000010691 -0.000004848 0.000002849 -0.000012304 -0.000005689 -0.000016178 -0.000003883 0.000005940 -0.000004222 -0.000010789 0.000002741 -0.000004027 -0.000006870 -0.000028913 -0.000003534 -0.000004125 0.000014768 0.000007472 -0.000007670 0.000005684 0.000019898 -0.000009059 -0.000004474 0.000011207 -0.000001948 0.000001237 0.000003253 -0.000002385 0.000001565 0.000004106 -0.000004948 0.000000407 0.000000095 0.000005886 0.000004588 -0.000001303 0.000001978 0.000001680 0.000001923 0.000004898 0.000002861 0.000007922 0.000005059 0.000003362 -0.000000664 0.000005677 -0.000001167 0.000002187 0.000003627 -0.000000384 0.000002292 -0.000000446 -0.000002593 0.000000779 0.000000605 -0.000000974 -0.000001844 0.000001783 -0.000001971 0.000001548 0.000001848 0.000000757 0.000001109 0.000001023 0.000004542 -0.000000909 -0.000000672 0.000003332 -0.000000819 -0.000001461 -0.000003006 -0.000002210 0.000002006 -0.000005301 -0.000003138 0.000000386 -0.000000841 -0.000002159 -0.000002962 0.000002310 -0.000002081 -0.000000188 0.000000442 -0.000004960 0.000000847 168.10849999999994 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;3;4;1;2;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33/rA:33nO0O0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.7119,.2609,.3847;-1.1839,2.244,-.5986;2.1274,-1.0617,.346;.2853,1.1601,.8002;2.3428,1.2706,-.6124;3.0388,-.002,-.1142;1.4565,1.9505,.4411;2.8563,-2.0976,1.0722;1.352,-1.6418,-.7496;-3.0125,.3037,-.2389;-3.686,-1.0334,.0203;-.8863,1.3134,.125;-2.9436,-2.2138,-.6127;3.1257,1.974,-.9179;1.7461,1.0716,-1.5076;3.6762,.2661,.7354;3.7108,-.386,-.9053;2.0363,2.1361,1.3515;1.1014,2.9124,.0708;.4915,.2259,1.1365;3.3712,-1.6587,1.9301;3.6076,-2.6092,.4431;2.1565,-2.8495,1.4446;.7247,-.8836,-1.2189;.6906,-2.4173,-.3576;1.9955,-2.0929,-1.5262;-2.8902,.4924,-1.3094;-3.5831,1.1346,.1851;-3.7768,-1.181,1.1015;-4.7055,-.9721,-.3769;-2.8673,-2.0918,-1.6981;-1.9304,-2.2907,-.2126;-3.4603,-3.1568,-.4166; Gaussian 16 GINC-FUENTE APULGAR Optimization propamocarb CONF30 gas EM64L-G16RevC.01 93 C1[X(C9H20N2O2)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.10849999999994 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;3;4;1;2;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33/rA:33nO0O0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.7119,.2609,.3847;-1.1839,2.244,-.5986;2.1274,-1.0617,.346;.2853,1.1601,.8002;2.3428,1.2706,-.6124;3.0388,-.002,-.1142;1.4565,1.9505,.4411;2.8563,-2.0976,1.0722;1.352,-1.6418,-.7496;-3.0125,.3037,-.2389;-3.686,-1.0334,.0203;-.8863,1.3134,.125;-2.9436,-2.2138,-.6127;3.1257,1.974,-.9179;1.7461,1.0716,-1.5076;3.6762,.2661,.7354;3.7108,-.386,-.9053;2.0363,2.1361,1.3515;1.1014,2.9124,.0708;.4915,.2259,1.1365;3.3712,-1.6587,1.9301;3.6076,-2.6092,.4431;2.1565,-2.8495,1.4446;.7247,-.8836,-1.2189;.6906,-2.4173,-.3576;1.9955,-2.0929,-1.5262;-2.8902,.4924,-1.3094;-3.5831,1.1346,.1851;-3.7768,-1.181,1.1015;-4.7055,-.9721,-.3769;-2.8673,-2.0918,-1.6981;-1.9304,-2.2907,-.2126;-3.4603,-3.1568,-.4166; Optimization propamocarb CONF30 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/apulgar/almacen/pesticidas/F2-F4/propamocarb/gaussian/gas/CONF30/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 2 3 3 3 4 4 4 5 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 13 13 13 10 12 12 6 8 9 7 12 20 6 7 14 15 16 17 18 19 21 22 23 24 25 26 11 27 28 13 29 30 31 32 33 1.443 1.3626 1.2158 1.4715 1.4601 1.4622 1.458 1.3609 1.0141 1.5336 1.5355 1.0959 1.0941 1.0954 1.1068 1.0952 1.0902 1.0926 1.1054 1.0925 1.0903 1.092 1.1049 1.5194 1.0938 1.0935 1.5314 1.095 1.0958 1.0948 1.0921 1.093 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 10 6 6 8 7 7 12 6 6 6 7 7 14 3 3 3 5 5 16 4 4 4 5 5 18 3 3 3 21 21 22 3 3 3 24 24 25 1 1 1 11 11 27 10 10 10 13 13 29 1 1 2 11 11 11 31 31 32 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 12 8 9 9 12 20 20 7 14 15 14 15 15 5 16 17 16 17 17 5 18 19 18 19 19 21 22 23 22 23 23 24 25 26 25 26 26 11 27 28 27 28 28 13 29 30 29 30 30 2 4 4 31 32 33 32 33 33 116.156 110.9327 112.3233 110.8457 120.5546 114.6902 116.3232 113.9827 107.3954 111.2471 108.6251 109.0977 106.1544 114.7113 107.1024 110.4749 108.2361 109.3442 106.6169 113.1177 108.2089 107.4779 109.8686 110.2216 107.7708 109.9258 112.6203 109.7603 108.2067 108.0954 108.108 110.5934 109.5135 112.3242 107.4487 108.4499 108.3643 107.4387 109.1022 108.9804 111.6155 111.7894 107.864 113.1366 108.8981 107.5416 110.1446 110.136 106.7514 123.8005 109.8796 126.3172 110.9568 110.6445 111.2052 107.8435 107.8742 108.1857 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 12 12 12 10 10 8 8 8 9 9 9 6 6 6 9 9 9 6 6 6 8 8 8 12 12 12 20 20 20 7 7 20 20 7 7 7 14 14 14 15 15 15 6 6 6 14 14 14 15 15 15 1 1 1 27 27 27 28 28 28 10 10 10 29 29 29 30 30 30 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 10 10 10 12 12 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 7 7 7 7 7 7 12 12 12 12 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 11 27 28 2 4 5 16 17 5 16 17 21 22 23 21 22 23 24 25 26 24 25 26 5 18 19 5 18 19 1 2 1 2 3 16 17 3 16 17 3 16 17 4 18 19 4 18 19 4 18 19 13 29 30 13 29 30 13 29 30 31 32 33 31 32 33 31 32 33 172.3302 51.1714 -66.3718 -0.9846 178.4432 -167.2362 -47.1032 68.6353 68.0882 -171.7788 -56.0403 58.6121 -62.124 177.3809 -175.8803 63.3836 -57.1115 -61.544 -179.773 59.7723 173.7325 55.5035 -64.9513 -90.4907 147.5409 31.4096 56.4541 -65.5143 178.3544 164.2898 -16.3003 17.8571 -162.733 59.3496 -60.1533 -175.9244 179.726 60.2231 -55.548 -64.5117 175.9854 60.2143 -67.2561 53.7776 172.395 173.0591 -65.9072 52.7103 57.7569 178.7906 -62.592 -62.9558 59.8728 175.1952 56.6108 179.4394 -65.2382 177.5248 -59.6466 55.6758 -59.2877 60.3779 -179.3628 178.5778 -61.7565 58.5027 61.0947 -179.2397 -58.9805 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00179 0.00232 0.00241 0.00373 0.00384 0.00510 0.00558 0.00569 0.00674 0.00972 0.01775 0.01882 0.02609 0.03541 0.03861 0.03870 0.04048 0.04433 0.04538 0.04614 0.04623 0.04737 0.04787 0.05576 0.06160 0.06198 0.06223 0.06276 0.06372 0.07213 0.07222 0.08195 0.08402 0.08872 0.09506 0.10634 0.10677 0.11980 0.12165 0.12469 0.12810 0.13006 0.13261 0.14187 0.14322 0.15863 0.16146 0.16284 0.16684 0.17042 0.19386 0.20218 0.20777 0.21548 0.21957 0.22714 0.23476 0.23720 0.24453 0.26386 0.27258 0.28983 0.29648 0.30030 0.30087 0.30465 0.31580 0.32218 0.32376 0.32546 0.32650 0.32724 0.33006 0.33079 0.33243 0.33372 0.33395 0.33452 0.33636 0.33670 0.33757 0.34063 0.34312 0.34878 0.35530 0.35854 0.36284 0.36387 0.44318 0.45175 0.50233 0.51493 0.82037 Angle between quadratic step and forces= 76.02 degrees. 1 2 0.00080643 0.00000043 0.00000020 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 2.72686 2.57503 2.29758 2.78073 2.75916 2.76311 2.75513 2.57166 1.91634 2.89816 2.90167 2.07091 2.06753 2.07002 2.09146 2.06962 2.06021 2.06470 2.08896 2.06459 2.06029 2.06364 2.08790 2.87122 2.06701 2.06640 2.89398 2.06931 2.07077 2.06896 2.06381 2.06555 2.02730 1.93614 1.96041 1.93462 2.10407 2.00172 2.03022 1.98937 1.87440 1.94163 1.89587 1.90411 1.85274 2.00209 1.86929 1.92815 1.88908 1.90842 1.86082 1.97428 1.88860 1.87584 1.91757 1.92373 1.88095 1.91857 1.96559 1.91568 1.88856 1.88662 1.88684 1.93022 1.91137 1.96043 1.87533 1.89281 1.89131 1.87516 1.90419 1.90207 1.94806 1.95109 1.88258 1.97461 1.90063 1.87696 1.92239 1.92224 1.86316 2.16073 1.91776 2.20465 1.93656 1.93111 1.94090 1.88222 1.88276 1.88820 3.00773 0.89311 -1.15841 -0.01719 3.11442 -2.91882 -0.82211 1.19791 1.18836 -2.99811 -0.97809 1.02297 -1.08427 3.09588 -3.06969 1.10625 -0.99678 -1.07415 -3.13763 1.04322 3.03220 0.96872 -1.13361 -1.57936 2.57508 0.54820 0.98531 -1.14344 3.11287 2.86740 -0.28449 0.31166 -2.84023 1.03585 -1.04987 -3.07046 3.13681 1.05109 -0.96950 -1.12594 3.07152 1.05094 -1.17384 0.93860 3.00886 3.02045 -1.15030 0.91997 1.00805 3.12048 -1.09244 -1.09879 1.04498 3.05773 0.98804 3.13181 -1.13862 3.09839 -1.04103 0.97173 -1.03477 1.05379 -3.13047 3.11677 -1.07785 1.02106 1.06630 -3.12832 -1.02940 0.00002 0.00002 -0.00002 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 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00008 -0.00013 0.00008 0.00001 -0.00003 0.00017 0.00015 0.00013 0.00010 0.00009 0.00007 0.00011 0.00015 0.00013 0.00021 0.00025 0.00023 0.00086 0.00087 0.00094 0.00083 0.00084 0.00092 -0.00006 -0.00007 -0.00002 -0.00003 -0.00024 -0.00016 -0.00015 -0.00026 -0.00017 -0.00016 -0.00029 -0.00021 -0.00020 -0.00036 -0.00041 -0.00047 -0.00035 -0.00039 -0.00045 -0.00029 -0.00033 -0.00040 -0.00023 -0.00023 -0.00026 -0.00030 -0.00030 -0.00033 -0.00022 -0.00022 -0.00025 -0.00045 -0.00041 -0.00046 -0.00044 -0.00040 -0.00044 -0.00038 -0.00034 -0.00038 2.72695 2.57507 2.29756 2.78073 2.75916 2.76313 2.75512 2.57165 1.91633 2.89814 2.90166 2.07092 2.06754 2.07003 2.09147 2.06963 2.06022 2.06471 2.08895 2.06459 2.06028 2.06365 2.08790 2.87118 2.06702 2.06638 2.89396 2.06932 2.07079 2.06897 2.06383 2.06556 2.02725 1.93609 1.96041 1.93458 2.10406 2.00170 2.03024 1.98933 1.87441 1.94170 1.89587 1.90413 1.85269 2.00211 1.86924 1.92817 1.88904 1.90848 1.86080 1.97433 1.88854 1.87589 1.91757 1.92375 1.88089 1.91856 1.96559 1.91566 1.88858 1.88661 1.88686 1.93022 1.91135 1.96043 1.87531 1.89282 1.89134 1.87512 1.90414 1.90205 1.94809 1.95115 1.88260 1.97463 1.90061 1.87701 1.92239 1.92222 1.86312 2.16074 1.91778 2.20462 1.93659 1.93112 1.94090 1.88224 1.88275 1.88816 3.00853 0.89393 -1.15757 -0.01730 3.11429 -2.91884 -0.82219 1.19778 1.18844 -2.99810 -0.97812 1.02314 -1.08411 3.09602 -3.06959 1.10634 -0.99672 -1.07403 -3.13748 1.04335 3.03241 0.96897 -1.13339 -1.57851 2.57594 0.54914 0.98614 -1.14260 3.11379 2.86734 -0.28456 0.31165 -2.84026 1.03560 -1.05003 -3.07061 3.13656 1.05092 -0.96966 -1.12623 3.07132 1.05074 -1.17421 0.93819 3.00839 3.02010 -1.15069 0.91951 1.00776 3.12015 -1.09283 -1.09901 1.04475 3.05747 0.98774 3.13151 -1.13896 3.09818 -1.04124 0.97148 -1.03522 1.05338 -3.13093 3.11633 -1.07826 1.02062 1.06592 -3.12866 -1.02978 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000004 0.003498 0.000806 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.831582e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 419 A 406 A 406 628 419 52 52 882.3994114923 33 33 33 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0312558787 0.000000 2.275601 0.000000 4.060910 4.773289 0.000000 2.229330 2.300014 2.921602 0.000000 4.295894 3.658638 2.530657 2.498258 0.000000 4.784087 4.807341 1.471499 3.125468 1.533642 0.000000 3.591265 2.852943 3.087403 1.457954 1.535497 2.573743 0.000000 5.186885 6.161515 1.460085 4.158913 3.800808 2.415029 4.329497 0.000000 3.780844 4.642557 1.462173 3.374945 3.079341 2.436748 3.785925 2.406079 0.000000 1.442991 2.690311 5.350207 3.562072 5.454697 6.060298 4.811109 6.475177 4.805722 0.000000 2.388481 4.169463 5.822565 4.603289 6.484980 6.804750 5.960390 6.711227 5.132706 1.519384 0.000000 1.362649 1.215829 3.843441 1.360866 3.312550 4.146569 2.448435 5.151607 3.808982 2.381719 3.654643 0.000000 2.938726 4.792567 5.287883 4.879044 6.331451 6.397650 6.149267 6.040809 4.335739 2.546042 1.531427 4.149448 0.000000 5.294700 4.329838 3.436419 3.417942 1.095878 2.134932 2.152565 4.539899 4.030863 6.397494 7.504865 4.197638 7.380165 0.000000 4.024493 3.284235 2.851673 2.732806 1.094092 2.182943 2.157335 4.234586 2.844735 4.984374 6.022748 3.107087 5.795564 1.750762 0.000000 5.399515 5.414074 2.076842 3.507386 2.145554 1.095406 2.801884 2.524421 3.353603 6.759371 7.510097 4.720777 7.196459 2.439926 3.066760 0.000000 5.611507 5.565028 2.128278 4.127181 2.168281 1.106755 3.514803 2.751418 2.676791 6.791387 7.482571 5.008323 6.907117 2.431451 2.519399 1.765846 0.000000 4.301263 3.766264 3.353402 2.079179 2.168012 2.779389 1.095193 4.321458 4.376725 5.601624 6.675565 3.274622 6.897859 2.522562 3.064704 2.562391 3.776029 0.000000 3.878693 2.473429 4.113591 2.066146 2.168773 3.504505 1.090214 5.402100 4.634321 4.881183 6.204147 2.551681 6.565680 2.440462 2.509176 3.751540 4.317567 1.765461 0.000000 2.328442 3.144927 2.226812 1.014085 2.752727 2.846907 2.095033 3.315839 2.790335 3.765108 4.503696 2.025890 4.562026 3.770317 3.046466 3.210080 3.861010 2.466146 2.953869 0.000000 5.649011 6.509581 2.100703 4.329577 4.012830 2.652251 4.348490 1.092590 3.355260 7.021914 7.337734 5.497102 6.830147 4.622547 4.681192 2.285901 3.126458 4.064196 5.431779 3.531854 0.000000 6.044703 6.899084 2.143687 5.037149 4.215015 2.726085 5.041603 1.105428 2.728709 7.264712 7.473875 5.973545 6.647544 4.805191 4.562739 2.890905 2.602194 5.080588 6.075181 4.269481 1.780577 0.000000 5.075724 6.424707 2.098594 4.471396 4.608773 3.363971 4.953443 1.092532 2.630589 6.284576 6.281907 5.322570 5.536108 5.457671 4.925335 3.538217 3.742532 4.987939 6.016652 3.510697 1.768870 1.779420 0.000000 3.133471 3.716128 2.109038 2.906288 2.761636 2.711568 3.365036 3.356540 1.090256 4.041873 4.583905 3.037826 3.948846 3.744469 2.224768 3.721850 3.043510 4.176894 4.026832 2.614051 4.185781 3.748456 3.606782 0.000000 3.673722 5.029905 2.096950 3.781880 4.049106 3.377419 4.505828 2.614693 1.092033 4.596872 4.605754 4.078967 3.648870 5.052409 3.822206 4.160394 3.680756 5.046411 5.362717 3.042788 3.604788 3.030971 2.362975 1.759317 0.000000 4.789288 5.456945 2.141492 4.349612 3.502677 2.730221 4.528813 2.737232 1.104871 5.699226 5.982796 4.757583 5.024351 4.264612 3.174391 3.674813 2.498292 5.115473 5.329503 3.837821 3.745249 2.596809 3.069823 1.780968 1.781445 0.000000 2.076466 2.546436 5.507368 3.870306 5.336213 6.068390 4.907543 6.738078 4.781699 1.093816 2.174716 2.597465 2.794984 6.207922 4.676535 6.881056 6.671429 5.835451 4.867663 4.182000 7.370624 7.410282 6.649962 3.868972 4.711115 5.531819 0.000000 2.074693 2.756997 6.120354 3.917025 5.980879 6.725383 5.111674 7.259432 5.739109 1.093490 2.176621 2.703361 3.501013 6.850455 5.591972 7.331713 7.530101 5.825948 5.011857 4.281741 7.694766 8.111012 7.099463 4.959978 5.583471 6.668300 1.768041 0.000000 2.618532 4.619984 5.953541 4.698085 6.811595 7.022869 6.134385 6.696197 5.472104 2.141346 1.095031 3.940893 2.167814 7.853433 6.510382 7.601015 7.792579 6.697692 6.451064 4.494365 7.211711 7.550036 6.173034 5.073095 4.859575 6.407508 3.065772 2.497857 0.000000 3.325902 4.774300 6.871562 5.553299 7.400236 7.809211 6.868866 7.781163 6.105797 2.124369 1.095806 4.479002 2.168285 8.384448 6.861396 8.545307 8.453219 7.622387 7.000754 5.543844 8.427682 8.512322 7.343667 5.495775 5.586298 6.890596 2.511954 2.452301 1.758288 0.000000 3.347882 4.779337 5.494242 5.172533 6.295234 6.462072 6.293848 6.358790 4.348028 2.808701 2.177921 4.340933 1.094849 7.283911 5.597105 7.368785 6.841828 7.156950 6.627433 4.968759 7.229828 6.839391 5.974105 3.819957 3.816003 4.865886 2.613442 3.803736 3.081296 2.525484 0.000000 2.629651 4.611890 4.276427 4.224027 5.576959 5.471772 5.466818 4.959827 3.388741 2.811155 2.171946 3.767414 1.092123 6.651933 5.147698 6.234502 5.994231 6.146385 6.028654 3.744146 5.752986 5.585746 4.445374 3.168884 2.628047 4.144538 3.141652 3.823880 2.523397 3.076812 1.767541 0.000000 3.921718 5.863789 6.016124 5.843424 7.301819 7.230689 7.141153 6.575556 5.056179 3.493916 2.179668 5.186692 1.093042 8.363707 6.795374 7.998314 7.703359 7.832959 7.608107 5.428803 7.377046 7.141057 5.925185 4.829644 4.216710 5.668256 3.799911 4.335125 2.511699 2.514931 1.768628 1.769915 0.000000 C9H20N2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.10849999999994 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;3;4;1;2;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33/rA:33nO0O0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6909,-.3448,-.5094;-1.1801,-2.3275,.4837;2.098,1.0783,-.1784;.3548,-1.1845,-.7921;2.3085,-1.2612,.763;3.0031,.0365,.3324;1.5188,-1.9488,-.3601;2.8482,2.1439,-.8371;1.2308,1.6215,.866;-3.031,-.4312,.0187;-3.7208,.8912,-.271;-.8573,-1.3787,-.2047;-3.0582,2.0814,.4287;3.0866,-1.9481,1.1148;1.6443,-1.0914,1.6156;3.7066,-.202,-.4727;3.6061,.4265,1.1745;2.1669,-2.1056,-1.2288;1.1647,-2.9252,-.0286;.5588,-.2403,-1.1007;3.4348,1.7315,-1.6614;3.5383,2.6658,-.1492;2.1564,2.8823,-1.2491;.5927,.8401,1.2794;.578,2.3849,.4376;1.8046,2.078,1.6925;-2.9802,-.6324,1.0926;-3.5468,-1.2706,-.4558;-3.7382,1.0524,-1.354;-4.7639,.7971,.0512;-3.0563,1.9455,1.5151;-2.0215,2.191,.1033;-3.5853,3.0132,.2082; 1.0070906 0.4683076 0.3511736 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 406 RedAO= T EigKep= 2.02D-05 NBF= 406 NBsUse= 406 1.00D-06 EigRej= -1.00D+00 NBFU= 406 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 419 419 419 419 419 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 1 1 -615.186831428203 -615.186831428 1 6.125168897111e+02 -3.198650071888e+03 1.088578195135e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324261300 LenY= 11324085298 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 33. Will process 34 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 10234 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=3450217575. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 82621 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.84D-14 1.00D-09 XBig12= 9.38D+01 1.92D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.84D-14 1.00D-09 XBig12= 1.12D+01 6.13D-01. 99 vectors produced by pass 2 Test12= 1.84D-14 1.00D-09 XBig12= 1.11D-01 4.68D-02. 99 vectors produced by pass 3 Test12= 1.84D-14 1.00D-09 XBig12= 2.75D-04 2.18D-03. 99 vectors produced by pass 4 Test12= 1.84D-14 1.00D-09 XBig12= 5.07D-07 6.68D-05. 70 vectors produced by pass 5 Test12= 1.84D-14 1.00D-09 XBig12= 6.33D-10 1.99D-06. 12 vectors produced by pass 6 Test12= 1.84D-14 1.00D-09 XBig12= 6.23D-13 1.07D-07. 2 vectors produced by pass 7 Test12= 1.84D-14 1.00D-09 XBig12= 6.23D-16 4.39D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 579 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 134.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 152.986 -1.646 136.679 -1.650 -2.188 113.067 187.913 0.572 180.449 -5.804 -8.641 173.076 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT10204.900S 2022-12-16T14:16:07.000 -19.15235 -19.08635 -14.32269 -14.32124 -10.30672 -10.22064 -10.20418 -10.20322 -10.19705 -10.19466 -10.17598 -10.17303 -10.16093 -1.09827 -1.00704 -0.93841 -0.91974 -0.79655 -0.77923 -0.71762 -0.71300 -0.68578 -0.64067 -0.60319 -0.58078 -0.57125 -0.55168 -0.49990 -0.49124 -0.48443 -0.47409 -0.46440 -0.44911 -0.44090 -0.43531 -0.42936 -0.41627 -0.40571 -0.40204 -0.39013 -0.37978 -0.37662 -0.37483 -0.35522 -0.35406 -0.34859 -0.34498 -0.33846 -0.29537 -0.27705 -0.25658 -0.23242 -0.00510 0.00774 0.01200 0.01602 0.02505 0.02962 0.03335 0.04010 0.04311 0.04689 0.04961 0.05477 0.05689 0.06525 0.06945 0.07505 0.07579 0.08046 0.08902 0.09212 0.09364 0.09584 0.10735 0.11211 0.11403 0.11911 0.12168 0.12439 0.13252 0.13426 0.13613 0.14123 0.14993 0.16159 0.16630 0.17000 0.17383 0.18063 0.18149 0.18808 0.19264 0.19583 0.20011 0.20318 0.20669 0.21115 0.21676 0.22091 0.22313 0.22485 0.22781 0.23084 0.23619 0.23830 0.24463 0.24723 0.25062 0.25778 0.26097 0.26498 0.26639 0.27492 0.27764 0.27992 0.28458 0.29120 0.29735 0.30368 0.30907 0.31231 0.31405 0.32525 0.33388 0.33729 0.33854 0.34257 0.36582 0.36908 0.37398 0.38558 0.38853 0.40318 0.40587 0.41822 0.43352 0.44779 0.45787 0.46415 0.47581 0.48297 0.49378 0.51460 0.51735 0.51974 0.52922 0.54304 0.55313 0.55908 0.56452 0.57264 0.57963 0.59083 0.59336 0.61481 0.61817 0.62099 0.63322 0.64497 0.65285 0.65624 0.66158 0.66835 0.67605 0.68543 0.69080 0.69609 0.70109 0.70770 0.71076 0.72014 0.73056 0.73312 0.73562 0.73894 0.74539 0.75061 0.75563 0.76750 0.77597 0.78994 0.80215 0.81479 0.83268 0.86215 0.87344 0.90473 0.91328 0.92594 0.93340 0.96649 0.97093 0.97825 1.00390 1.02728 1.03343 1.05084 1.06726 1.09282 1.09519 1.10759 1.12821 1.14159 1.15894 1.18517 1.19677 1.19993 1.21352 1.23482 1.24445 1.26387 1.28375 1.29984 1.31552 1.34197 1.36242 1.38504 1.39971 1.40445 1.43769 1.45285 1.45977 1.47428 1.48569 1.49976 1.50906 1.51610 1.53000 1.53904 1.54527 1.54857 1.55743 1.56689 1.57742 1.59066 1.60257 1.61194 1.61255 1.61849 1.62607 1.62640 1.64153 1.64840 1.65708 1.66323 1.66956 1.67910 1.68325 1.69164 1.69975 1.71320 1.71778 1.73381 1.75297 1.75846 1.77118 1.77539 1.78774 1.79740 1.80250 1.80893 1.81400 1.83264 1.84335 1.85703 1.87210 1.88043 1.91024 1.93709 1.97172 1.98901 2.00873 2.01782 2.03678 2.05688 2.06533 2.08357 2.09745 2.10043 2.11544 2.12475 2.15006 2.16506 2.17053 2.17858 2.20936 2.24849 2.25701 2.27022 2.28638 2.29991 2.31307 2.33285 2.35133 2.39492 2.41972 2.44309 2.44459 2.44909 2.46051 2.47671 2.48247 2.49845 2.50900 2.51342 2.52701 2.53211 2.54351 2.54965 2.56876 2.57379 2.59128 2.59930 2.62412 2.62710 2.63691 2.63816 2.64679 2.65283 2.66996 2.68249 2.68795 2.70877 2.71642 2.72352 2.74688 2.74733 2.75365 2.76732 2.78829 2.80065 2.80806 2.82338 2.83925 2.85838 2.86948 2.87523 2.89790 2.91848 2.93367 2.94818 2.97492 2.99711 3.02456 3.06169 3.06589 3.09201 3.10703 3.11379 3.16037 3.19204 3.23982 3.33280 3.35198 3.36853 3.39133 3.43732 3.52533 3.59880 3.62636 3.67394 3.71268 3.75725 3.77090 3.78382 3.79087 3.80888 3.81304 3.81868 3.82260 3.83854 3.84119 3.87232 3.87694 4.04977 4.07609 4.09198 4.11677 4.18826 4.22737 4.32917 4.34591 4.84252 4.85740 4.86271 4.93790 5.04781 5.10766 5.24752 5.43119 5.71406 5.88714 23.84076 23.85143 23.86265 23.90451 23.90914 23.92992 23.93888 23.96495 23.98174 35.51760 35.61596 49.92932 50.04396 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 O O N N C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.136167 -0.341863 -0.067689 -0.218260 -0.193583 -0.334210 -0.291317 -0.295933 -0.420135 -0.041140 -0.357658 0.069189 -0.428321 0.148616 0.154979 0.139133 0.134571 0.141575 0.185816 0.302987 0.137496 0.122049 0.137494 0.147594 0.140623 0.130457 0.158511 0.161389 0.153135 0.145506 0.135285 0.141711 0.138158 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O N N C C C C C C C C C -0.136167 -0.341863 -0.067689 0.084727 0.110012 -0.060506 0.036074 0.101106 -0.001461 0.278761 -0.059017 0.069189 -0.013167 0.00000 6.99861771e-01 1.08557203e+00 -7.52632730e-02 1.52985893e+02 -1.64579113e+00 1.36678983e+02 -1.64992887e+00 -2.18810559e+00 1.13067240e+02 -1.9330 -0.0012 -0.0010 -0.0008 3.6152 4.4354 23.8221 35.7429 50.5530 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.7858 35.7407 50.5520 68.1857 79.9645 104.5482 143.4548 156.9119 175.9808 228.3875 245.4750 258.8631 287.7258 295.2321 311.6979 363.4547 405.2198 410.6338 442.2162 461.7589 513.9528 542.6668 661.0875 750.3391 775.3968 780.3632 793.8193 868.9056 882.9657 898.2167 924.6239 935.2818 960.1128 1002.1472 1031.6750 1058.0585 1075.6846 1083.0235 1112.2164 1121.8992 1124.0302 1155.7578 1173.7418 1185.2618 1200.2201 1255.9550 1275.7841 1278.6182 1284.7627 1300.8610 1309.8982 1337.5958 1376.9151 1381.1680 1399.7484 1410.2691 1414.8914 1421.8912 1445.2125 1472.2896 1480.5469 1483.2578 1488.9729 1491.5006 1495.9693 1496.9139 1504.8462 1506.6982 1510.3768 1514.4466 1517.5153 1558.1376 1770.3924 2899.5101 2916.6418 2927.5303 3021.9428 3022.5979 3027.1242 3028.3785 3032.8322 3035.3089 3054.9108 3055.4796 3069.1411 3072.8434 3078.8135 3086.9072 3096.9518 3102.8513 3109.8076 3115.7623 3537.7496 2.8423 3.6630 2.9554 4.2285 3.7869 3.2049 2.6535 2.7727 2.1683 1.6194 1.2769 1.2785 2.1170 1.9698 2.6538 2.4500 2.6408 2.0078 2.2646 2.4550 3.1334 1.9121 1.9113 1.9235 2.1893 3.0243 2.2289 2.2592 2.7195 2.2632 1.4719 1.6723 2.3907 2.1990 2.7921 1.6957 2.2721 2.2721 1.5962 1.5270 1.8432 3.7907 1.8122 1.6157 1.8463 2.1093 1.7322 1.1562 1.6547 1.6832 1.1582 1.1991 1.3411 1.3689 1.3162 1.3668 1.3455 1.3054 1.1531 1.1730 1.0658 1.0763 1.0602 1.0825 1.0688 1.0440 1.0634 1.0774 1.0562 1.0546 1.0846 1.6736 9.7875 1.0726 1.0607 1.0616 1.0546 1.0438 1.0712 1.0630 1.0877 1.0615 1.0706 1.0966 1.0883 1.0822 1.1064 1.1025 1.1037 1.1012 1.0956 1.1007 1.0766 0.0009 0.0028 0.0044 0.0116 0.0143 0.0206 0.0322 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RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=readoutput=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.10849999999994 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;3;4;1;2;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33/rA:33nO0O0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.7119,.2609,.3847;-1.1839,2.244,-.5986;2.1274,-1.0617,.346;.2853,1.1601,.8002;2.3428,1.2706,-.6124;3.0388,-.002,-.1142;1.4565,1.9505,.4411;2.8563,-2.0976,1.0722;1.352,-1.6418,-.7496;-3.0125,.3037,-.2389;-3.686,-1.0334,.0203;-.8863,1.3134,.125;-2.9436,-2.2138,-.6127;3.1257,1.974,-.9179;1.7461,1.0716,-1.5076;3.6762,.2661,.7354;3.7108,-.386,-.9053;2.0363,2.1361,1.3515;1.1014,2.9124,.0708;.4915,.2259,1.1365;3.3712,-1.6587,1.9301;3.6076,-2.6092,.4431;2.1565,-2.8495,1.4446;.7247,-.8836,-1.2189;.6906,-2.4173,-.3576;1.9955,-2.0929,-1.5262;-2.8902,.4924,-1.3094;-3.5831,1.1346,.1851;-3.7768,-1.181,1.1015;-4.7055,-.9721,-.3769;-2.8673,-2.0918,-1.6981;-1.9304,-2.2907,-.2126;-3.4603,-3.1568,-.4166; oldchk=/home/apulgar/almacen/pesticidas/F2-F4/propamocarb/gaussian/gas/CONF30/o #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 propamocarb CONF30 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 419 A 406 A 406 628 419 52 52 882.3994114923 33 33 33 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0312558787 0.000000 2.275601 0.000000 4.060910 4.773289 0.000000 2.229330 2.300014 2.921602 0.000000 4.295894 3.658638 2.530657 2.498258 0.000000 4.784087 4.807341 1.471499 3.125468 1.533642 0.000000 3.591265 2.852943 3.087403 1.457954 1.535497 2.573743 0.000000 5.186885 6.161515 1.460085 4.158913 3.800808 2.415029 4.329497 0.000000 3.780844 4.642557 1.462173 3.374945 3.079341 2.436748 3.785925 2.406079 0.000000 1.442991 2.690311 5.350207 3.562072 5.454697 6.060298 4.811109 6.475177 4.805722 0.000000 2.388481 4.169463 5.822565 4.603289 6.484980 6.804750 5.960390 6.711227 5.132706 1.519384 0.000000 1.362649 1.215829 3.843441 1.360866 3.312550 4.146569 2.448435 5.151607 3.808982 2.381719 3.654643 0.000000 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3.673722 5.029905 2.096950 3.781880 4.049106 3.377419 4.505828 2.614693 1.092033 4.596872 4.605754 4.078967 3.648870 5.052409 3.822206 4.160394 3.680756 5.046411 5.362717 3.042788 3.604788 3.030971 2.362975 1.759317 0.000000 4.789288 5.456945 2.141492 4.349612 3.502677 2.730221 4.528813 2.737232 1.104871 5.699226 5.982796 4.757583 5.024351 4.264612 3.174391 3.674813 2.498292 5.115473 5.329503 3.837821 3.745249 2.596809 3.069823 1.780968 1.781445 0.000000 2.076466 2.546436 5.507368 3.870306 5.336213 6.068390 4.907543 6.738078 4.781699 1.093816 2.174716 2.597465 2.794984 6.207922 4.676535 6.881056 6.671429 5.835451 4.867663 4.182000 7.370624 7.410282 6.649962 3.868972 4.711115 5.531819 0.000000 2.074693 2.756997 6.120354 3.917025 5.980879 6.725383 5.111674 7.259432 5.739109 1.093490 2.176621 2.703361 3.501013 6.850455 5.591972 7.331713 7.530101 5.825948 5.011857 4.281741 7.694766 8.111012 7.099463 4.959978 5.583471 6.668300 1.768041 0.000000 2.618532 4.619984 5.953541 4.698085 6.811595 7.022869 6.134385 6.696197 5.472104 2.141346 1.095031 3.940893 2.167814 7.853433 6.510382 7.601015 7.792579 6.697692 6.451064 4.494365 7.211711 7.550036 6.173034 5.073095 4.859575 6.407508 3.065772 2.497857 0.000000 3.325902 4.774300 6.871562 5.553299 7.400236 7.809211 6.868866 7.781163 6.105797 2.124369 1.095806 4.479002 2.168285 8.384448 6.861396 8.545307 8.453219 7.622387 7.000754 5.543844 8.427682 8.512322 7.343667 5.495775 5.586298 6.890596 2.511954 2.452301 1.758288 0.000000 3.347882 4.779337 5.494242 5.172533 6.295234 6.462072 6.293848 6.358790 4.348028 2.808701 2.177921 4.340933 1.094849 7.283911 5.597105 7.368785 6.841828 7.156950 6.627433 4.968759 7.229828 6.839391 5.974105 3.819957 3.816003 4.865886 2.613442 3.803736 3.081296 2.525484 0.000000 2.629651 4.611890 4.276427 4.224027 5.576959 5.471772 5.466818 4.959827 3.388741 2.811155 2.171946 3.767414 1.092123 6.651933 5.147698 6.234502 5.994231 6.146385 6.028654 3.744146 5.752986 5.585746 4.445374 3.168884 2.628047 4.144538 3.141652 3.823880 2.523397 3.076812 1.767541 0.000000 3.921718 5.863789 6.016124 5.843424 7.301819 7.230689 7.141153 6.575556 5.056179 3.493916 2.179668 5.186692 1.093042 8.363707 6.795374 7.998314 7.703359 7.832959 7.608107 5.428803 7.377046 7.141057 5.925185 4.829644 4.216710 5.668256 3.799911 4.335125 2.511699 2.514931 1.768628 1.769915 0.000000 C9H20N2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.10849999999994 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;3;4;1;2;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33/rA:33nO0O0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6909,-.3448,-.5094;-1.1801,-2.3275,.4837;2.098,1.0783,-.1784;.3548,-1.1845,-.7921;2.3085,-1.2612,.763;3.0031,.0365,.3324;1.5188,-1.9488,-.3601;2.8482,2.1439,-.8371;1.2308,1.6215,.866;-3.031,-.4312,.0187;-3.7208,.8912,-.271;-.8573,-1.3787,-.2047;-3.0582,2.0814,.4287;3.0866,-1.9481,1.1148;1.6443,-1.0914,1.6156;3.7066,-.202,-.4727;3.6061,.4265,1.1745;2.1669,-2.1056,-1.2288;1.1647,-2.9252,-.0286;.5588,-.2403,-1.1007;3.4348,1.7315,-1.6614;3.5383,2.6658,-.1492;2.1564,2.8823,-1.2491;.5927,.8401,1.2794;.578,2.3849,.4376;1.8046,2.078,1.6925;-2.9802,-.6324,1.0926;-3.5468,-1.2706,-.4558;-3.7382,1.0524,-1.354;-4.7639,.7971,.0512;-3.0563,1.9455,1.5151;-2.0215,2.191,.1033;-3.5853,3.0132,.2082; 1.0070906 0.4683076 0.3511736 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 406 RedAO= T EigKep= 2.02D-05 NBF= 406 NBsUse= 406 1.00D-06 EigRej= -1.00D+00 NBFU= 406 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 419 419 419 419 419 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 1 1 -615.186831428213 -615.186831428 1 6.125168955795e+02 -3.198650074322e+03 1.088578191701e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324261300 LenY= 11324085298 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT94.600S 2022-12-16T14:16:20.000 -19.15235 -19.08635 -14.32269 -14.32124 -10.30672 -10.22064 -10.20418 -10.20322 -10.19705 -10.19466 -10.17598 -10.17303 -10.16093 -1.09827 -1.00704 -0.93841 -0.91974 -0.79655 -0.77923 -0.71762 -0.71300 -0.68578 -0.64067 -0.60319 -0.58078 -0.57125 -0.55168 -0.49990 -0.49124 -0.48443 -0.47409 -0.46440 -0.44911 -0.44090 -0.43531 -0.42936 -0.41627 -0.40571 -0.40204 -0.39013 -0.37978 -0.37662 -0.37483 -0.35522 -0.35406 -0.34859 -0.34498 -0.33846 -0.29537 -0.27705 -0.25658 -0.23242 -0.00510 0.00774 0.01200 0.01602 0.02505 0.02962 0.03335 0.04010 0.04311 0.04689 0.04961 0.05477 0.05689 0.06525 0.06945 0.07505 0.07579 0.08046 0.08902 0.09212 0.09364 0.09584 0.10735 0.11211 0.11403 0.11911 0.12168 0.12439 0.13252 0.13426 0.13613 0.14123 0.14993 0.16159 0.16630 0.17000 0.17383 0.18063 0.18149 0.18808 0.19264 0.19583 0.20011 0.20318 0.20669 0.21115 0.21676 0.22091 0.22313 0.22485 0.22781 0.23084 0.23619 0.23830 0.24463 0.24723 0.25062 0.25778 0.26097 0.26498 0.26639 0.27492 0.27764 0.27992 0.28458 0.29120 0.29735 0.30368 0.30907 0.31231 0.31405 0.32525 0.33388 0.33729 0.33854 0.34257 0.36582 0.36908 0.37398 0.38558 0.38853 0.40318 0.40587 0.41822 0.43352 0.44779 0.45787 0.46415 0.47581 0.48297 0.49378 0.51460 0.51735 0.51974 0.52922 0.54304 0.55313 0.55908 0.56452 0.57264 0.57963 0.59083 0.59336 0.61481 0.61817 0.62099 0.63322 0.64497 0.65285 0.65624 0.66158 0.66835 0.67605 0.68543 0.69080 0.69609 0.70109 0.70770 0.71076 0.72014 0.73056 0.73312 0.73562 0.73894 0.74539 0.75061 0.75563 0.76750 0.77597 0.78994 0.80215 0.81479 0.83268 0.86215 0.87344 0.90473 0.91328 0.92594 0.93340 0.96649 0.97093 0.97825 1.00390 1.02728 1.03343 1.05084 1.06726 1.09282 1.09519 1.10759 1.12821 1.14159 1.15894 1.18517 1.19677 1.19993 1.21352 1.23482 1.24445 1.26387 1.28375 1.29984 1.31552 1.34197 1.36242 1.38504 1.39971 1.40445 1.43769 1.45285 1.45977 1.47428 1.48569 1.49976 1.50906 1.51610 1.53000 1.53904 1.54527 1.54857 1.55743 1.56689 1.57742 1.59066 1.60257 1.61194 1.61255 1.61849 1.62607 1.62640 1.64153 1.64840 1.65708 1.66323 1.66956 1.67910 1.68325 1.69164 1.69975 1.71320 1.71778 1.73381 1.75297 1.75846 1.77118 1.77539 1.78774 1.79740 1.80250 1.80893 1.81400 1.83264 1.84335 1.85703 1.87210 1.88043 1.91024 1.93709 1.97172 1.98901 2.00873 2.01782 2.03678 2.05688 2.06533 2.08357 2.09745 2.10043 2.11544 2.12475 2.15006 2.16506 2.17053 2.17858 2.20936 2.24849 2.25701 2.27022 2.28638 2.29991 2.31307 2.33285 2.35133 2.39492 2.41972 2.44309 2.44459 2.44909 2.46051 2.47671 2.48247 2.49845 2.50900 2.51342 2.52701 2.53211 2.54351 2.54965 2.56876 2.57379 2.59128 2.59930 2.62412 2.62710 2.63691 2.63816 2.64679 2.65283 2.66996 2.68249 2.68795 2.70877 2.71642 2.72352 2.74688 2.74733 2.75365 2.76732 2.78829 2.80065 2.80806 2.82338 2.83925 2.85838 2.86948 2.87523 2.89790 2.91848 2.93367 2.94818 2.97492 2.99711 3.02456 3.06169 3.06589 3.09201 3.10703 3.11379 3.16037 3.19204 3.23982 3.33280 3.35198 3.36853 3.39133 3.43732 3.52533 3.59880 3.62636 3.67394 3.71268 3.75725 3.77090 3.78382 3.79087 3.80888 3.81304 3.81868 3.82260 3.83854 3.84119 3.87232 3.87694 4.04977 4.07609 4.09198 4.11677 4.18826 4.22737 4.32917 4.34591 4.84252 4.85740 4.86271 4.93790 5.04781 5.10766 5.24752 5.43119 5.71406 5.88714 23.84076 23.85143 23.86265 23.90451 23.90914 23.92992 23.93888 23.96495 23.98174 35.51760 35.61596 49.92932 50.04396 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 O O N N C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.136168 -0.341863 -0.067690 -0.218260 -0.193583 -0.334210 -0.291317 -0.295933 -0.420135 -0.041139 -0.357658 0.069190 -0.428321 0.148616 0.154979 0.139133 0.134571 0.141575 0.185816 0.302987 0.137496 0.122049 0.137495 0.147594 0.140623 0.130457 0.158511 0.161389 0.153134 0.145506 0.135285 0.141711 0.138158 -0.00000 1.7789 2.7592 -0.1913 3.2885 -72.9803 -88.7978 -84.1144 -4.9580 -0.2763 1.5383 8.9839 -6.8336 -2.1502 -4.9580 -0.2763 1.5383 -21.4652 13.1176 -2.0535 15.2349 -3.5840 -5.6228 0.0235 -0.0333 -10.6016 -4.9966 -2832.7121 -1346.7880 -317.6264 -0.8654 -17.2709 -32.4664 3.3195 -7.6594 -6.5829 -707.7475 -537.9163 -275.7352 -0.8936 11.1138 3.8537 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTE APULGAR 2022-12-16T00:00:00.000 0 Wavefunction propamocarb CONF30 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-615.1868314 RMSD=2.790e-09 Dipole=0.7211759,-1.0648722,0.1410334 Quadrupole=6.4086148,-4.8391959,-1.5694189,3.909878,0.7007164,1.4747708 PG=C01 [X(C9H20N2O2)] 0 -1.7119372541 0.2608976784 0.384720583 0 -1.1839247781 2.2439928593 -0.5985878931 0 2.1273769121 -1.0616599269 0.345992066 0 0.285257336 1.1600582694 0.8002158926 0 2.3428120307 1.2705600023 -0.6124236794 0 3.0387927803 -0.0020163044 -0.1142092583 0 1.4565493925 1.9504818037 0.4411393174 0 2.856278683 -2.0976160724 1.072177266 0 1.3520329066 -1.6418095255 -0.7495527569 0 -3.0125036545 0.3037071393 -0.2389129487 0 -3.6860027201 -1.0333572287 0.0202866583 0 -0.8863192652 1.3133887244 0.1250466196 0 -2.9436322759 -2.2138013741 -0.6127275504 0 3.1256699014 1.9739512179 -0.917911844 0 1.7461377361 1.0715817126 -1.5076468725 0 3.6761775264 0.2660733372 0.735368195 0 3.7108260864 -0.3860035186 -0.9053041858 0 2.0363445158 2.1361367453 1.3515337691 0 1.1014443481 2.9124293115 0.0708377234 0 0.4915161606 0.2258615956 1.1365233683 0 3.3711817169 -1.6587497347 1.9300962762 0 3.6076083661 -2.6092006904 0.4430854727 0 2.1565466407 -2.8494849478 1.4445937368 0 0.7246925119 -0.8836302592 -1.21887917 0 0.6906130854 -2.417335115 -0.3576091966 0 1.9955064681 -2.0929453322 -1.5261850897 0 -2.8901608483 0.4924485688 -1.3093533011 0 -3.583090114 1.1345710691 0.1851352016 0 -3.7768252756 -1.1810331255 1.1015058385 0 -4.7054735863 -0.9721332541 -0.3768542766 0 -2.8673424672 -2.0918205679 -1.6980821986 0 -1.9303712192 -2.2906886672 -0.2125735468 0 -3.4603272147 -3.1568312753 -0.4166120194 Gaussian 16 16-Dec-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 93 C1[X(C9H20N2O2)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.10849999999994 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;3;4;1;2;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33/rA:33nO0O0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.7119,.2609,.3847;-1.1839,2.244,-.5986;2.1274,-1.0617,.346;.2853,1.1601,.8002;2.3428,1.2706,-.6124;3.0388,-.002,-.1142;1.4565,1.9505,.4411;2.8563,-2.0976,1.0722;1.352,-1.6418,-.7496;-3.0125,.3037,-.2389;-3.686,-1.0334,.0203;-.8863,1.3134,.125;-2.9436,-2.2138,-.6127;3.1257,1.974,-.9179;1.7461,1.0716,-1.5076;3.6762,.2661,.7354;3.7108,-.386,-.9053;2.0363,2.1361,1.3515;1.1014,2.9124,.0708;.4915,.2259,1.1365;3.3712,-1.6587,1.9301;3.6076,-2.6092,.4431;2.1565,-2.8495,1.4446;.7247,-.8836,-1.2189;.6906,-2.4173,-.3576;1.9955,-2.0929,-1.5262;-2.8902,.4924,-1.3094;-3.5831,1.1346,.1851;-3.7768,-1.181,1.1015;-4.7055,-.9721,-.3769;-2.8673,-2.0918,-1.6981;-1.9304,-2.2907,-.2126;-3.4603,-3.1568,-.4166; oldchk=/home/apulgar/almacen/pesticidas/F2-F4/propamocarb/gaussian/gas/CONF30/o #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum propamocarb CONF30 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 419 A 406 A 406 628 419 52 52 882.3994114923 33 33 33 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0312558787 0.000000 2.275601 0.000000 4.060910 4.773289 0.000000 2.229330 2.300014 2.921602 0.000000 4.295894 3.658638 2.530657 2.498258 0.000000 4.784087 4.807341 1.471499 3.125468 1.533642 0.000000 3.591265 2.852943 3.087403 1.457954 1.535497 2.573743 0.000000 5.186885 6.161515 1.460085 4.158913 3.800808 2.415029 4.329497 0.000000 3.780844 4.642557 1.462173 3.374945 3.079341 2.436748 3.785925 2.406079 0.000000 1.442991 2.690311 5.350207 3.562072 5.454697 6.060298 4.811109 6.475177 4.805722 0.000000 2.388481 4.169463 5.822565 4.603289 6.484980 6.804750 5.960390 6.711227 5.132706 1.519384 0.000000 1.362649 1.215829 3.843441 1.360866 3.312550 4.146569 2.448435 5.151607 3.808982 2.381719 3.654643 0.000000 2.938726 4.792567 5.287883 4.879044 6.331451 6.397650 6.149267 6.040809 4.335739 2.546042 1.531427 4.149448 0.000000 5.294700 4.329838 3.436419 3.417942 1.095878 2.134932 2.152565 4.539899 4.030863 6.397494 7.504865 4.197638 7.380165 0.000000 4.024493 3.284235 2.851673 2.732806 1.094092 2.182943 2.157335 4.234586 2.844735 4.984374 6.022748 3.107087 5.795564 1.750762 0.000000 5.399515 5.414074 2.076842 3.507386 2.145554 1.095406 2.801884 2.524421 3.353603 6.759371 7.510097 4.720777 7.196459 2.439926 3.066760 0.000000 5.611507 5.565028 2.128278 4.127181 2.168281 1.106755 3.514803 2.751418 2.676791 6.791387 7.482571 5.008323 6.907117 2.431451 2.519399 1.765846 0.000000 4.301263 3.766264 3.353402 2.079179 2.168012 2.779389 1.095193 4.321458 4.376725 5.601624 6.675565 3.274622 6.897859 2.522562 3.064704 2.562391 3.776029 0.000000 3.878693 2.473429 4.113591 2.066146 2.168773 3.504505 1.090214 5.402100 4.634321 4.881183 6.204147 2.551681 6.565680 2.440462 2.509176 3.751540 4.317567 1.765461 0.000000 2.328442 3.144927 2.226812 1.014085 2.752727 2.846907 2.095033 3.315839 2.790335 3.765108 4.503696 2.025890 4.562026 3.770317 3.046466 3.210080 3.861010 2.466146 2.953869 0.000000 5.649011 6.509581 2.100703 4.329577 4.012830 2.652251 4.348490 1.092590 3.355260 7.021914 7.337734 5.497102 6.830147 4.622547 4.681192 2.285901 3.126458 4.064196 5.431779 3.531854 0.000000 6.044703 6.899084 2.143687 5.037149 4.215015 2.726085 5.041603 1.105428 2.728709 7.264712 7.473875 5.973545 6.647544 4.805191 4.562739 2.890905 2.602194 5.080588 6.075181 4.269481 1.780577 0.000000 5.075724 6.424707 2.098594 4.471396 4.608773 3.363971 4.953443 1.092532 2.630589 6.284576 6.281907 5.322570 5.536108 5.457671 4.925335 3.538217 3.742532 4.987939 6.016652 3.510697 1.768870 1.779420 0.000000 3.133471 3.716128 2.109038 2.906288 2.761636 2.711568 3.365036 3.356540 1.090256 4.041873 4.583905 3.037826 3.948846 3.744469 2.224768 3.721850 3.043510 4.176894 4.026832 2.614051 4.185781 3.748456 3.606782 0.000000 3.673722 5.029905 2.096950 3.781880 4.049106 3.377419 4.505828 2.614693 1.092033 4.596872 4.605754 4.078967 3.648870 5.052409 3.822206 4.160394 3.680756 5.046411 5.362717 3.042788 3.604788 3.030971 2.362975 1.759317 0.000000 4.789288 5.456945 2.141492 4.349612 3.502677 2.730221 4.528813 2.737232 1.104871 5.699226 5.982796 4.757583 5.024351 4.264612 3.174391 3.674813 2.498292 5.115473 5.329503 3.837821 3.745249 2.596809 3.069823 1.780968 1.781445 0.000000 2.076466 2.546436 5.507368 3.870306 5.336213 6.068390 4.907543 6.738078 4.781699 1.093816 2.174716 2.597465 2.794984 6.207922 4.676535 6.881056 6.671429 5.835451 4.867663 4.182000 7.370624 7.410282 6.649962 3.868972 4.711115 5.531819 0.000000 2.074693 2.756997 6.120354 3.917025 5.980879 6.725383 5.111674 7.259432 5.739109 1.093490 2.176621 2.703361 3.501013 6.850455 5.591972 7.331713 7.530101 5.825948 5.011857 4.281741 7.694766 8.111012 7.099463 4.959978 5.583471 6.668300 1.768041 0.000000 2.618532 4.619984 5.953541 4.698085 6.811595 7.022869 6.134385 6.696197 5.472104 2.141346 1.095031 3.940893 2.167814 7.853433 6.510382 7.601015 7.792579 6.697692 6.451064 4.494365 7.211711 7.550036 6.173034 5.073095 4.859575 6.407508 3.065772 2.497857 0.000000 3.325902 4.774300 6.871562 5.553299 7.400236 7.809211 6.868866 7.781163 6.105797 2.124369 1.095806 4.479002 2.168285 8.384448 6.861396 8.545307 8.453219 7.622387 7.000754 5.543844 8.427682 8.512322 7.343667 5.495775 5.586298 6.890596 2.511954 2.452301 1.758288 0.000000 3.347882 4.779337 5.494242 5.172533 6.295234 6.462072 6.293848 6.358790 4.348028 2.808701 2.177921 4.340933 1.094849 7.283911 5.597105 7.368785 6.841828 7.156950 6.627433 4.968759 7.229828 6.839391 5.974105 3.819957 3.816003 4.865886 2.613442 3.803736 3.081296 2.525484 0.000000 2.629651 4.611890 4.276427 4.224027 5.576959 5.471772 5.466818 4.959827 3.388741 2.811155 2.171946 3.767414 1.092123 6.651933 5.147698 6.234502 5.994231 6.146385 6.028654 3.744146 5.752986 5.585746 4.445374 3.168884 2.628047 4.144538 3.141652 3.823880 2.523397 3.076812 1.767541 0.000000 3.921718 5.863789 6.016124 5.843424 7.301819 7.230689 7.141153 6.575556 5.056179 3.493916 2.179668 5.186692 1.093042 8.363707 6.795374 7.998314 7.703359 7.832959 7.608107 5.428803 7.377046 7.141057 5.925185 4.829644 4.216710 5.668256 3.799911 4.335125 2.511699 2.514931 1.768628 1.769915 0.000000 C9H20N2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.10849999999994 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;3;4;1;2;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33/rA:33nO0O0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6909,-.3448,-.5094;-1.1801,-2.3275,.4837;2.098,1.0783,-.1784;.3548,-1.1845,-.7921;2.3085,-1.2612,.763;3.0031,.0365,.3324;1.5188,-1.9488,-.3601;2.8482,2.1439,-.8371;1.2308,1.6215,.866;-3.031,-.4312,.0187;-3.7208,.8912,-.271;-.8573,-1.3787,-.2047;-3.0582,2.0814,.4287;3.0866,-1.9481,1.1148;1.6443,-1.0914,1.6156;3.7066,-.202,-.4727;3.6061,.4265,1.1745;2.1669,-2.1056,-1.2288;1.1647,-2.9252,-.0286;.5588,-.2403,-1.1007;3.4348,1.7315,-1.6614;3.5383,2.6658,-.1492;2.1564,2.8823,-1.2491;.5927,.8401,1.2794;.578,2.3849,.4376;1.8046,2.078,1.6925;-2.9802,-.6324,1.0926;-3.5468,-1.2706,-.4558;-3.7382,1.0524,-1.354;-4.7639,.7971,.0512;-3.0563,1.9455,1.5151;-2.0215,2.191,.1033;-3.5853,3.0132,.2082; 1.0070906 0.4683076 0.3511736 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 406 RedAO= T EigKep= 2.02D-05 NBF= 406 NBsUse= 406 1.00D-06 EigRej= -1.00D+00 NBFU= 406 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 419 419 419 419 419 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 1 1 -615.186831428213 -615.186831428 1 6.125168955795e+02 -3.198650074322e+03 1.088578191701e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324261300 LenY= 11324085298 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 5.4205 228.73 0.0187 0.000 52 53 0.69462 -614.987633246 2 Singlet-A 5.8643 211.42 0.0024 0.000 52 54 0.61741 52 55 0.31129 3 Singlet-A 5.9491 208.41 0.0107 0.000 52 54 0.17506 52 55 -0.45485 52 56 0.48882 4 Singlet-A 6.0733 204.15 0.0718 0.000 51 53 0.26520 52 54 -0.21389 52 55 0.32767 52 56 0.43985 52 57 0.25246 5 Singlet-A 6.1947 200.14 0.0039 0.000 51 53 0.62230 52 55 -0.22394 52 56 -0.13639 52 57 -0.10092 6 Singlet-A 6.3852 194.18 0.0165 0.000 51 54 0.11029 52 54 0.14722 52 55 -0.15106 52 56 -0.17341 52 57 0.60112 52 59 -0.15709 7 Singlet-A 6.4742 191.50 0.0167 0.000 52 58 0.64864 52 59 0.13281 52 62 -0.12676 52 63 0.10295 8 Singlet-A 6.5589 189.03 0.0202 0.000 51 54 0.21933 52 57 0.13108 52 58 -0.14665 52 59 0.58993 52 60 0.11312 52 63 0.14479 9 Singlet-A 6.5660 188.83 0.0197 0.000 51 54 0.55622 51 55 0.26374 52 57 -0.10568 52 59 -0.20584 52 60 0.17466 10 Singlet-A 6.6397 186.73 0.0156 0.000 51 54 -0.22351 51 55 0.40399 51 56 -0.39944 52 60 0.26320 52 61 -0.13463 PT4760.900S 2022-12-16T14:26:32.000 -19.15235 -19.08635 -14.32269 -14.32124 -10.30672 -10.22064 -10.20418 -10.20322 -10.19705 -10.19466 -10.17598 -10.17303 -10.16093 -1.09827 -1.00704 -0.93841 -0.91974 -0.79655 -0.77923 -0.71762 -0.71300 -0.68578 -0.64067 -0.60319 -0.58078 -0.57125 -0.55168 -0.49990 -0.49124 -0.48443 -0.47409 -0.46440 -0.44911 -0.44090 -0.43531 -0.42936 -0.41627 -0.40571 -0.40204 -0.39013 -0.37978 -0.37662 -0.37483 -0.35522 -0.35406 -0.34859 -0.34498 -0.33846 -0.29537 -0.27705 -0.25658 -0.23242 -0.00510 0.00774 0.01200 0.01602 0.02505 0.02962 0.03335 0.04010 0.04311 0.04689 0.04961 0.05477 0.05689 0.06525 0.06945 0.07505 0.07579 0.08046 0.08902 0.09212 0.09364 0.09584 0.10735 0.11211 0.11403 0.11911 0.12168 0.12439 0.13252 0.13426 0.13613 0.14123 0.14993 0.16159 0.16630 0.17000 0.17383 0.18063 0.18149 0.18808 0.19264 0.19583 0.20011 0.20318 0.20669 0.21115 0.21676 0.22091 0.22313 0.22485 0.22781 0.23084 0.23619 0.23830 0.24463 0.24723 0.25062 0.25778 0.26097 0.26498 0.26639 0.27492 0.27764 0.27992 0.28458 0.29120 0.29735 0.30368 0.30907 0.31231 0.31405 0.32525 0.33388 0.33729 0.33854 0.34257 0.36582 0.36908 0.37398 0.38558 0.38853 0.40318 0.40587 0.41822 0.43352 0.44779 0.45787 0.46415 0.47581 0.48297 0.49378 0.51460 0.51735 0.51974 0.52922 0.54304 0.55313 0.55908 0.56452 0.57264 0.57963 0.59083 0.59336 0.61481 0.61817 0.62099 0.63322 0.64497 0.65285 0.65624 0.66158 0.66835 0.67605 0.68543 0.69080 0.69609 0.70109 0.70770 0.71076 0.72014 0.73056 0.73312 0.73562 0.73894 0.74539 0.75061 0.75563 0.76750 0.77597 0.78994 0.80215 0.81479 0.83268 0.86215 0.87344 0.90473 0.91328 0.92594 0.93340 0.96649 0.97093 0.97825 1.00390 1.02728 1.03343 1.05084 1.06726 1.09282 1.09519 1.10759 1.12821 1.14159 1.15894 1.18517 1.19677 1.19993 1.21352 1.23482 1.24445 1.26387 1.28375 1.29984 1.31552 1.34197 1.36242 1.38504 1.39971 1.40445 1.43769 1.45285 1.45977 1.47428 1.48569 1.49976 1.50906 1.51610 1.53000 1.53904 1.54527 1.54857 1.55743 1.56689 1.57742 1.59066 1.60257 1.61194 1.61255 1.61849 1.62607 1.62640 1.64153 1.64840 1.65708 1.66323 1.66956 1.67910 1.68325 1.69164 1.69975 1.71320 1.71778 1.73381 1.75297 1.75846 1.77118 1.77539 1.78774 1.79740 1.80250 1.80893 1.81400 1.83264 1.84335 1.85703 1.87210 1.88043 1.91024 1.93709 1.97172 1.98901 2.00873 2.01782 2.03678 2.05688 2.06533 2.08357 2.09745 2.10043 2.11544 2.12475 2.15006 2.16506 2.17053 2.17858 2.20936 2.24849 2.25701 2.27022 2.28638 2.29991 2.31307 2.33285 2.35133 2.39492 2.41972 2.44309 2.44459 2.44909 2.46051 2.47671 2.48247 2.49845 2.50900 2.51342 2.52701 2.53211 2.54351 2.54965 2.56876 2.57379 2.59128 2.59930 2.62412 2.62710 2.63691 2.63816 2.64679 2.65283 2.66996 2.68249 2.68795 2.70877 2.71642 2.72352 2.74688 2.74733 2.75365 2.76732 2.78829 2.80065 2.80806 2.82338 2.83925 2.85838 2.86948 2.87523 2.89790 2.91848 2.93367 2.94818 2.97492 2.99711 3.02456 3.06169 3.06589 3.09201 3.10703 3.11379 3.16037 3.19204 3.23982 3.33280 3.35198 3.36853 3.39133 3.43732 3.52533 3.59880 3.62636 3.67394 3.71268 3.75725 3.77090 3.78382 3.79087 3.80888 3.81304 3.81868 3.82260 3.83854 3.84119 3.87232 3.87694 4.04977 4.07609 4.09198 4.11677 4.18826 4.22737 4.32917 4.34591 4.84252 4.85740 4.86271 4.93790 5.04781 5.10766 5.24752 5.43119 5.71406 5.88714 23.84076 23.85143 23.86265 23.90451 23.90914 23.92992 23.93888 23.96495 23.98174 35.51760 35.61596 49.92932 50.04396 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 O O N N C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.136168 -0.341863 -0.067690 -0.218260 -0.193583 -0.334210 -0.291317 -0.295933 -0.420135 -0.041139 -0.357658 0.069190 -0.428321 0.148616 0.154979 0.139133 0.134571 0.141575 0.185816 0.302987 0.137496 0.122049 0.137495 0.147594 0.140623 0.130457 0.158511 0.161389 0.153134 0.145506 0.135285 0.141711 0.138158 0.00000 1.7789 2.7592 -0.1913 3.2885 -72.9803 -88.7978 -84.1144 -4.9580 -0.2763 1.5383 8.9839 -6.8336 -2.1502 -4.9580 -0.2763 1.5383 -21.4652 13.1176 -2.0535 15.2349 -3.5840 -5.6228 0.0235 -0.0333 -10.6016 -4.9966 -2832.7121 -1346.7880 -317.6264 -0.8654 -17.2709 -32.4664 3.3195 -7.6594 -6.5829 -707.7475 -537.9163 -275.7352 -0.8936 11.1138 3.8537 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTE APULGAR 2022-12-16T00:00:00.000 0 Electronic spectrum propamocarb CONF30gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-615.1868314 RMSD=2.791e-09 PG=C01[X(C9H20N2O2)] 0 -1.7119372541 0.2608976784 0.384720583 0 -1.1839247781 2.2439928593 -0.5985878931 0 2.1273769121 -1.0616599269 0.345992066 0 0.285257336 1.1600582694 0.8002158926 0 2.3428120307 1.2705600023 -0.6124236794 0 3.0387927803 -0.0020163044 -0.1142092583 0 1.4565493925 1.9504818037 0.4411393174 0 2.856278683 -2.0976160724 1.072177266 0 1.3520329066 -1.6418095255 -0.7495527569 0 -3.0125036545 0.3037071393 -0.2389129487 0 -3.6860027201 -1.0333572287 0.0202866583 0 -0.8863192652 1.3133887244 0.1250466196 0 -2.9436322759 -2.2138013741 -0.6127275504 0 3.1256699014 1.9739512179 -0.917911844 0 1.7461377361 1.0715817126 -1.5076468725 0 3.6761775264 0.2660733372 0.735368195 0 3.7108260864 -0.3860035186 -0.9053041858 0 2.0363445158 2.1361367453 1.3515337691 0 1.1014443481 2.9124293115 0.0708377234 0 0.4915161606 0.2258615956 1.1365233683 0 3.3711817169 -1.6587497347 1.9300962762 0 3.6076083661 -2.6092006904 0.4430854727 0 2.1565466407 -2.8494849478 1.4445937368 0 0.7246925119 -0.8836302592 -1.21887917 0 0.6906130854 -2.417335115 -0.3576091966 0 1.9955064681 -2.0929453322 -1.5261850897 0 -2.8901608483 0.4924485688 -1.3093533011 0 -3.583090114 1.1345710691 0.1851352016 0 -3.7768252756 -1.1810331255 1.1015058385 0 -4.7054735863 -0.9721332541 -0.3768542766 0 -2.8673424672 -2.0918205679 -1.6980821986 0 -1.9303712192 -2.2906886672 -0.2125735468 0 -3.4603272147 -3.1568312753 -0.4166120194 Gaussian 16 16-Dec-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 93 C1[X(C9H20N2O2)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.10849999999994 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;3;4;1;2;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33/rA:33nO0O0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.7119,.2609,.3847;-1.1839,2.244,-.5986;2.1274,-1.0617,.346;.2853,1.1601,.8002;2.3428,1.2706,-.6124;3.0388,-.002,-.1142;1.4565,1.9505,.4411;2.8563,-2.0976,1.0722;1.352,-1.6418,-.7496;-3.0125,.3037,-.2389;-3.686,-1.0334,.0203;-.8863,1.3134,.125;-2.9436,-2.2138,-.6127;3.1257,1.974,-.9179;1.7461,1.0716,-1.5076;3.6762,.2661,.7354;3.7108,-.386,-.9053;2.0363,2.1361,1.3515;1.1014,2.9124,.0708;.4915,.2259,1.1365;3.3712,-1.6587,1.9301;3.6076,-2.6092,.4431;2.1565,-2.8495,1.4446;.7247,-.8836,-1.2189;.6906,-2.4173,-.3576;1.9955,-2.0929,-1.5262;-2.8902,.4924,-1.3094;-3.5831,1.1346,.1851;-3.7768,-1.181,1.1015;-4.7055,-.9721,-.3769;-2.8673,-2.0918,-1.6981;-1.9304,-2.2907,-.2126;-3.4603,-3.1568,-.4166; oldchk=/home/apulgar/almacen/pesticidas/F2-F4/propamocarb/gaussian/gas/CONF30/o #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point propamocarb CONF30 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 765 A 687 A 687 974 765 52 52 882.3994114923 33 33 33 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0312558787 0.000000 2.275601 0.000000 4.060910 4.773289 0.000000 2.229330 2.300014 2.921602 0.000000 4.295894 3.658638 2.530657 2.498258 0.000000 4.784087 4.807341 1.471499 3.125468 1.533642 0.000000 3.591265 2.852943 3.087403 1.457954 1.535497 2.573743 0.000000 5.186885 6.161515 1.460085 4.158913 3.800808 2.415029 4.329497 0.000000 3.780844 4.642557 1.462173 3.374945 3.079341 2.436748 3.785925 2.406079 0.000000 1.442991 2.690311 5.350207 3.562072 5.454697 6.060298 4.811109 6.475177 4.805722 0.000000 2.388481 4.169463 5.822565 4.603289 6.484980 6.804750 5.960390 6.711227 5.132706 1.519384 0.000000 1.362649 1.215829 3.843441 1.360866 3.312550 4.146569 2.448435 5.151607 3.808982 2.381719 3.654643 0.000000 2.938726 4.792567 5.287883 4.879044 6.331451 6.397650 6.149267 6.040809 4.335739 2.546042 1.531427 4.149448 0.000000 5.294700 4.329838 3.436419 3.417942 1.095878 2.134932 2.152565 4.539899 4.030863 6.397494 7.504865 4.197638 7.380165 0.000000 4.024493 3.284235 2.851673 2.732806 1.094092 2.182943 2.157335 4.234586 2.844735 4.984374 6.022748 3.107087 5.795564 1.750762 0.000000 5.399515 5.414074 2.076842 3.507386 2.145554 1.095406 2.801884 2.524421 3.353603 6.759371 7.510097 4.720777 7.196459 2.439926 3.066760 0.000000 5.611507 5.565028 2.128278 4.127181 2.168281 1.106755 3.514803 2.751418 2.676791 6.791387 7.482571 5.008323 6.907117 2.431451 2.519399 1.765846 0.000000 4.301263 3.766264 3.353402 2.079179 2.168012 2.779389 1.095193 4.321458 4.376725 5.601624 6.675565 3.274622 6.897859 2.522562 3.064704 2.562391 3.776029 0.000000 3.878693 2.473429 4.113591 2.066146 2.168773 3.504505 1.090214 5.402100 4.634321 4.881183 6.204147 2.551681 6.565680 2.440462 2.509176 3.751540 4.317567 1.765461 0.000000 2.328442 3.144927 2.226812 1.014085 2.752727 2.846907 2.095033 3.315839 2.790335 3.765108 4.503696 2.025890 4.562026 3.770317 3.046466 3.210080 3.861010 2.466146 2.953869 0.000000 5.649011 6.509581 2.100703 4.329577 4.012830 2.652251 4.348490 1.092590 3.355260 7.021914 7.337734 5.497102 6.830147 4.622547 4.681192 2.285901 3.126458 4.064196 5.431779 3.531854 0.000000 6.044703 6.899084 2.143687 5.037149 4.215015 2.726085 5.041603 1.105428 2.728709 7.264712 7.473875 5.973545 6.647544 4.805191 4.562739 2.890905 2.602194 5.080588 6.075181 4.269481 1.780577 0.000000 5.075724 6.424707 2.098594 4.471396 4.608773 3.363971 4.953443 1.092532 2.630589 6.284576 6.281907 5.322570 5.536108 5.457671 4.925335 3.538217 3.742532 4.987939 6.016652 3.510697 1.768870 1.779420 0.000000 3.133471 3.716128 2.109038 2.906288 2.761636 2.711568 3.365036 3.356540 1.090256 4.041873 4.583905 3.037826 3.948846 3.744469 2.224768 3.721850 3.043510 4.176894 4.026832 2.614051 4.185781 3.748456 3.606782 0.000000 3.673722 5.029905 2.096950 3.781880 4.049106 3.377419 4.505828 2.614693 1.092033 4.596872 4.605754 4.078967 3.648870 5.052409 3.822206 4.160394 3.680756 5.046411 5.362717 3.042788 3.604788 3.030971 2.362975 1.759317 0.000000 4.789288 5.456945 2.141492 4.349612 3.502677 2.730221 4.528813 2.737232 1.104871 5.699226 5.982796 4.757583 5.024351 4.264612 3.174391 3.674813 2.498292 5.115473 5.329503 3.837821 3.745249 2.596809 3.069823 1.780968 1.781445 0.000000 2.076466 2.546436 5.507368 3.870306 5.336213 6.068390 4.907543 6.738078 4.781699 1.093816 2.174716 2.597465 2.794984 6.207922 4.676535 6.881056 6.671429 5.835451 4.867663 4.182000 7.370624 7.410282 6.649962 3.868972 4.711115 5.531819 0.000000 2.074693 2.756997 6.120354 3.917025 5.980879 6.725383 5.111674 7.259432 5.739109 1.093490 2.176621 2.703361 3.501013 6.850455 5.591972 7.331713 7.530101 5.825948 5.011857 4.281741 7.694766 8.111012 7.099463 4.959978 5.583471 6.668300 1.768041 0.000000 2.618532 4.619984 5.953541 4.698085 6.811595 7.022869 6.134385 6.696197 5.472104 2.141346 1.095031 3.940893 2.167814 7.853433 6.510382 7.601015 7.792579 6.697692 6.451064 4.494365 7.211711 7.550036 6.173034 5.073095 4.859575 6.407508 3.065772 2.497857 0.000000 3.325902 4.774300 6.871562 5.553299 7.400236 7.809211 6.868866 7.781163 6.105797 2.124369 1.095806 4.479002 2.168285 8.384448 6.861396 8.545307 8.453219 7.622387 7.000754 5.543844 8.427682 8.512322 7.343667 5.495775 5.586298 6.890596 2.511954 2.452301 1.758288 0.000000 3.347882 4.779337 5.494242 5.172533 6.295234 6.462072 6.293848 6.358790 4.348028 2.808701 2.177921 4.340933 1.094849 7.283911 5.597105 7.368785 6.841828 7.156950 6.627433 4.968759 7.229828 6.839391 5.974105 3.819957 3.816003 4.865886 2.613442 3.803736 3.081296 2.525484 0.000000 2.629651 4.611890 4.276427 4.224027 5.576959 5.471772 5.466818 4.959827 3.388741 2.811155 2.171946 3.767414 1.092123 6.651933 5.147698 6.234502 5.994231 6.146385 6.028654 3.744146 5.752986 5.585746 4.445374 3.168884 2.628047 4.144538 3.141652 3.823880 2.523397 3.076812 1.767541 0.000000 3.921718 5.863789 6.016124 5.843424 7.301819 7.230689 7.141153 6.575556 5.056179 3.493916 2.179668 5.186692 1.093042 8.363707 6.795374 7.998314 7.703359 7.832959 7.608107 5.428803 7.377046 7.141057 5.925185 4.829644 4.216710 5.668256 3.799911 4.335125 2.511699 2.514931 1.768628 1.769915 0.000000 C9H20N2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.10849999999994 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;3;4;1;2;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33/rA:33nO0O0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6909,-.3448,-.5094;-1.1801,-2.3275,.4837;2.098,1.0783,-.1784;.3548,-1.1845,-.7921;2.3085,-1.2612,.763;3.0031,.0365,.3324;1.5188,-1.9488,-.3601;2.8482,2.1439,-.8371;1.2308,1.6215,.866;-3.031,-.4312,.0187;-3.7208,.8912,-.271;-.8573,-1.3787,-.2047;-3.0582,2.0814,.4287;3.0866,-1.9481,1.1148;1.6443,-1.0914,1.6156;3.7066,-.202,-.4727;3.6061,.4265,1.1745;2.1669,-2.1056,-1.2288;1.1647,-2.9252,-.0286;.5588,-.2403,-1.1007;3.4348,1.7315,-1.6614;3.5383,2.6658,-.1492;2.1564,2.8823,-1.2491;.5927,.8401,1.2794;.578,2.3849,.4376;1.8046,2.078,1.6925;-2.9802,-.6324,1.0926;-3.5468,-1.2706,-.4558;-3.7382,1.0524,-1.354;-4.7639,.7971,.0512;-3.0563,1.9455,1.5151;-2.0215,2.191,.1033;-3.5853,3.0132,.2082; 1.0070906 0.4683076 0.3511736 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 687 RedAO= T EigKep= 1.30D-05 NBF= 687 NBsUse= 687 1.00D-06 EigRej= -1.00D+00 NBFU= 687 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 765 765 765 765 765 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 1 1 -615.191843872266 -615.226759071186 -0.034915198920 -615.226746573090 0.000012498095 -615.226925479735 -0.000178906645 -615.226933691905 -0.000008212170 -615.226936815581 -0.000003123676 -615.226936996844 -0.000000181263 -615.226937014334 -0.000000017490 -615.226937014937 -0.000000000603 -615.226937015096 -0.000000000160 -615.226937015 10 6.123799725486e+02 -3.198697925205e+03 1.088722860028e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323436788 LenY= 11322850798 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT3567S 2022-12-16T14:34:06.000 -19.15239 -19.08495 -14.32200 -14.32112 -10.30364 -10.21860 -10.20263 -10.20162 -10.19549 -10.19300 -10.17445 -10.17173 -10.15992 -1.09484 -1.00360 -0.93682 -0.91796 -0.79528 -0.77813 -0.71661 -0.71159 -0.68466 -0.63961 -0.60215 -0.57997 -0.57015 -0.55015 -0.49897 -0.49046 -0.48362 -0.47326 -0.46351 -0.44840 -0.44030 -0.43469 -0.42859 -0.41545 -0.40512 -0.40131 -0.38943 -0.37909 -0.37595 -0.37427 -0.35472 -0.35345 -0.34804 -0.34423 -0.33800 -0.29517 -0.27639 -0.25681 -0.23276 -0.00617 0.00659 0.01110 0.01450 0.02411 0.02846 0.03160 0.03900 0.04151 0.04668 0.04856 0.05332 0.05582 0.06354 0.06789 0.07303 0.07391 0.07817 0.08709 0.08949 0.09176 0.09328 0.10478 0.10936 0.11161 0.11682 0.11886 0.12192 0.13020 0.13213 0.13307 0.13895 0.14700 0.15755 0.15984 0.16625 0.16900 0.17466 0.17797 0.18185 0.18601 0.18951 0.19338 0.19634 0.19937 0.20388 0.20897 0.21204 0.21529 0.21635 0.22037 0.22201 0.22745 0.22991 0.23565 0.23872 0.24249 0.24554 0.25308 0.25484 0.25666 0.26414 0.26808 0.27137 0.27546 0.28062 0.28417 0.28946 0.29115 0.29681 0.30024 0.30920 0.31355 0.31914 0.32195 0.32410 0.32879 0.34002 0.34362 0.34665 0.34884 0.35408 0.36124 0.36500 0.36922 0.38262 0.38861 0.39273 0.40243 0.40573 0.41276 0.41512 0.42146 0.42885 0.43652 0.44834 0.45512 0.45911 0.46506 0.46577 0.47904 0.48487 0.48935 0.49222 0.49896 0.51147 0.51417 0.52019 0.52649 0.52991 0.53294 0.54172 0.54547 0.55122 0.55838 0.56771 0.57438 0.58261 0.58969 0.59077 0.59349 0.59859 0.60169 0.60467 0.61389 0.61687 0.62988 0.63484 0.63792 0.63930 0.64966 0.65303 0.65873 0.66371 0.66886 0.67225 0.67931 0.68583 0.68918 0.69564 0.69873 0.70550 0.71312 0.71974 0.72425 0.73281 0.73854 0.74583 0.74971 0.76015 0.76289 0.76913 0.78121 0.78752 0.79548 0.80207 0.81442 0.81881 0.83206 0.83614 0.83844 0.84558 0.85962 0.86579 0.87180 0.88202 0.88659 0.90056 0.91694 0.92361 0.93131 0.94323 0.94494 0.95102 0.95532 0.97475 0.98221 0.99532 0.99908 1.00167 1.01004 1.02948 1.03128 1.03566 1.04246 1.06212 1.06486 1.07869 1.08510 1.08909 1.09502 1.10185 1.10713 1.11207 1.12106 1.12788 1.13710 1.14341 1.15161 1.15295 1.15429 1.16591 1.16863 1.17675 1.18029 1.18616 1.19327 1.19624 1.20321 1.21311 1.21755 1.22291 1.22742 1.23212 1.24651 1.24714 1.25173 1.26517 1.26953 1.27596 1.28489 1.29042 1.30094 1.30191 1.31749 1.32559 1.32648 1.33967 1.34365 1.34714 1.35707 1.35769 1.36290 1.37130 1.37928 1.38928 1.40445 1.40634 1.41168 1.41807 1.42457 1.43242 1.43694 1.44551 1.45083 1.45622 1.46765 1.47346 1.47712 1.48143 1.49307 1.49585 1.50152 1.50279 1.51061 1.51964 1.52499 1.53272 1.54098 1.55287 1.56272 1.57103 1.58211 1.61230 1.61532 1.62394 1.63166 1.64219 1.65003 1.65838 1.68049 1.68652 1.70464 1.71561 1.73454 1.74992 1.75270 1.78296 1.80201 1.83298 1.84020 1.86047 1.87802 1.88104 1.88430 1.90472 1.91903 1.92703 1.95069 1.95956 1.96678 1.97789 1.98841 1.99350 2.01481 2.02525 2.03033 2.05349 2.05728 2.06732 2.07151 2.07872 2.08429 2.08698 2.10626 2.11612 2.15128 2.15239 2.17216 2.20551 2.20742 2.22679 2.23140 2.25086 2.25729 2.27518 2.28481 2.30407 2.31618 2.32706 2.34314 2.36704 2.38434 2.41543 2.44849 2.46677 2.48982 2.50182 2.53488 2.56598 2.59481 2.61833 2.65616 2.67496 2.68736 2.69833 2.71301 2.74917 2.75504 2.78313 2.79597 2.80600 2.82371 2.83296 2.85507 2.86421 2.87277 2.89191 2.90377 2.91085 2.91981 2.92798 2.93377 2.95242 2.95871 2.96138 2.96676 2.97661 2.98288 2.99558 3.00708 3.02859 3.04027 3.04840 3.05785 3.06326 3.07507 3.07847 3.08845 3.09837 3.10731 3.12099 3.12631 3.14056 3.15780 3.17399 3.17992 3.19810 3.20073 3.21685 3.22515 3.22942 3.23969 3.24675 3.25302 3.26531 3.27475 3.28384 3.30055 3.30554 3.31031 3.31938 3.33995 3.34562 3.35621 3.37634 3.38092 3.39374 3.40388 3.41487 3.43489 3.43800 3.45934 3.46340 3.47940 3.50439 3.55169 3.56027 3.57331 3.58006 3.60964 3.61405 3.63030 3.65291 3.66086 3.67573 3.67917 3.70000 3.70992 3.72432 3.74274 3.75187 3.76809 3.79312 3.80882 3.81958 3.84754 3.86067 3.87317 3.87604 3.88839 3.88892 3.91794 3.93649 3.94803 3.96678 3.96727 3.98354 3.99703 4.01285 4.02773 4.04268 4.05124 4.09010 4.09574 4.14683 4.16088 4.17217 4.19455 4.21563 4.23188 4.23734 4.24880 4.27654 4.27717 4.29507 4.30648 4.31469 4.31703 4.33029 4.33274 4.33903 4.34868 4.36255 4.37232 4.37391 4.39458 4.39921 4.40902 4.41880 4.43227 4.45051 4.46269 4.47313 4.49216 4.50498 4.52523 4.53688 4.54732 4.55198 4.56092 4.57037 4.57176 4.58309 4.58962 4.61013 4.63023 4.63380 4.63926 4.65628 4.67636 4.68123 4.68261 4.68878 4.69691 4.70054 4.71905 4.73500 4.76290 4.78670 4.79339 4.82354 4.86168 4.89881 4.94102 4.96596 4.97476 4.98304 5.00256 5.02864 5.03167 5.10400 5.12129 5.13098 5.17032 5.23123 5.24342 5.26967 5.28604 5.32664 5.40943 5.42702 5.48877 5.50249 5.52050 5.54041 5.57706 5.59767 5.61378 5.63908 5.65550 5.71732 5.74103 5.76005 5.77111 5.78527 5.79677 5.80411 5.81383 5.82293 5.83042 5.85217 5.86605 5.88099 5.89999 5.91663 5.92634 5.94828 6.02140 6.07166 6.15176 6.33613 6.38256 6.43991 6.72646 7.02781 7.10917 7.17481 7.19893 7.21823 7.23872 7.26394 7.29906 7.31692 7.32110 7.34504 7.36075 7.39121 7.39823 7.42601 7.44729 7.47314 7.51097 7.52375 7.54278 7.64457 7.68081 7.75226 7.76306 7.80043 7.80974 7.90834 7.94880 7.97635 7.98284 8.03088 8.04172 8.04840 8.08300 8.08834 8.12094 8.13287 8.15960 8.21134 8.23645 8.31508 8.35999 8.40109 8.41440 8.44599 8.57414 8.61535 10.45224 10.62881 10.64326 10.67532 10.74814 10.83303 11.23283 11.28281 11.32927 11.38541 14.42343 14.45521 14.47447 14.49417 14.56939 14.71546 14.83459 15.01368 15.11907 15.23496 24.23695 24.27392 24.34787 24.36615 24.40598 24.44378 24.51644 24.53259 25.20170 35.99475 36.14629 50.24817 50.51266 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 O O N N C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.568157 -0.750499 -0.529311 -0.794008 -0.099285 -0.144816 0.001914 -0.106687 -0.390280 0.092570 -0.210791 1.046324 -0.590350 0.128325 0.145667 0.148504 0.123939 0.144053 0.162398 0.260339 0.134265 0.121756 0.136915 0.166732 0.161885 0.134710 0.164131 0.143236 0.145633 0.134153 0.160461 0.186044 0.140227 -0.00000 1.7540 2.7364 -0.2540 3.2602 -73.2453 -88.6551 -83.8428 -4.9609 -0.2203 1.5394 8.6691 -6.7407 -1.9284 -4.9609 -0.2203 1.5394 -21.2307 12.1466 -2.2792 14.7518 -3.3945 -5.5806 -0.1237 -0.3349 -10.4371 -4.8515 -2835.6659 -1345.3613 -317.0908 -1.5896 -16.6855 -30.9112 3.4412 -7.4958 -6.3236 -707.8109 -537.7513 -275.0181 -0.7667 10.8432 3.7502 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTE APULGAR 2022-12-16T00:00:00.000 0 Single Point propamocarb CONF30 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-615.226937 RMSD=4.735e-09 Dipole=0.7094165,-1.0558502,0.1648212 Quadrupole=6.1827276,-4.7701888,-1.4125388,3.9030853,0.6310167,1.4751724 PG=C01 [X(C9H20N2O2)] 0 -1.7119372541 0.2608976784 0.384720583 0 -1.1839247781 2.2439928593 -0.5985878931 0 2.1273769121 -1.0616599269 0.345992066 0 0.285257336 1.1600582694 0.8002158926 0 2.3428120307 1.2705600023 -0.6124236794 0 3.0387927803 -0.0020163044 -0.1142092583 0 1.4565493925 1.9504818037 0.4411393174 0 2.856278683 -2.0976160724 1.072177266 0 1.3520329066 -1.6418095255 -0.7495527569 0 -3.0125036545 0.3037071393 -0.2389129487 0 -3.6860027201 -1.0333572287 0.0202866583 0 -0.8863192652 1.3133887244 0.1250466196 0 -2.9436322759 -2.2138013741 -0.6127275504 0 3.1256699014 1.9739512179 -0.917911844 0 1.7461377361 1.0715817126 -1.5076468725 0 3.6761775264 0.2660733372 0.735368195 0 3.7108260864 -0.3860035186 -0.9053041858 0 2.0363445158 2.1361367453 1.3515337691 0 1.1014443481 2.9124293115 0.0708377234 0 0.4915161606 0.2258615956 1.1365233683 0 3.3711817169 -1.6587497347 1.9300962762 0 3.6076083661 -2.6092006904 0.4430854727 0 2.1565466407 -2.8494849478 1.4445937368 0 0.7246925119 -0.8836302592 -1.21887917 0 0.6906130854 -2.417335115 -0.3576091966 0 1.9955064681 -2.0929453322 -1.5261850897 0 -2.8901608483 0.4924485688 -1.3093533011 0 -3.583090114 1.1345710691 0.1851352016 0 -3.7768252756 -1.1810331255 1.1015058385 0 -4.7054735863 -0.9721332541 -0.3768542766 0 -2.8673424672 -2.0918205679 -1.6980821986 0 -1.9303712192 -2.2906886672 -0.2125735468 0 -3.4603272147 -3.1568312753 -0.4166120194