Gaussian 16 GINC-BELVIS19 APULGAR Optimization naproanilide CONF30 gas EM64L-G16RevC.01 29-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 39 39 77 77 586 (5D, 7F) 6-311+G(d,p) 111 111 C1[X(C19H17NO2)] C1[X(C19H17NO2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 274.2087999999998 0 1 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;3;1;2;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nO0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1728,-2.26,.6341;-1.9795,-1.2617,-1.9975;-1.9289,-.6183,.1966;-.5993,-2.518,-.5195;2.5885,.2962,-.4922;3.3694,.4004,.6839;1.1979,-1.3733,.5565;1.496,-.6031,-.5356;3.0282,-.4118,1.7906;1.9768,-1.2752,1.7337;-1.5679,-1.3793,-.8648;-1.3825,-3.7954,-.2692;2.9215,1.1047,-1.6014;4.4531,1.3036,.7168;3.9787,1.9701,-1.5433;4.7544,2.0728,-.3729;-2.7782,.4926,.2435;-3.5376,.9397,-.8365;-2.8543,1.1736,1.4591;-4.3506,2.0527,-.6803;-3.6723,2.2793,1.5991;-4.4283,2.7285,.5268;.916,-.646,-1.4487;3.6197,-.3449,2.6954;1.7241,-1.9002,2.5804;-1.9852,-4.0351,-1.1433;-2.0488,-3.694,.5877;-.704,-4.6267,-.0826;2.3251,1.0319,-2.5026;5.0459,1.3794,1.6204;-1.4713,-.8405,1.0668;4.222,2.583,-2.4011;5.5875,2.7619,-.3394;-3.4953,.4325,-1.7861;-2.2611,.8385,2.3027;-4.9343,2.3925,-1.5258;-3.7138,2.7922,2.5508;-5.0676,3.5945,.6314;.0467,-2.6587,-1.3933; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-5106881/Gau-21923.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-5106881/" chk=/home/apulgar/almacen/pesticidas/unknown_herbicides/naproanilide/gaussian/g #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 naproanilide 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 34 35 36 37 38 39 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 9 9 10 12 12 12 13 13 14 14 15 15 16 17 17 18 18 19 19 20 20 21 21 22 4 7 11 11 17 31 11 12 39 6 8 13 9 14 8 10 23 10 24 25 26 27 28 15 29 16 30 16 32 33 18 19 20 34 21 35 22 36 22 37 38 1.412 1.3576 1.2109 1.3549 1.3992 1.008 1.5342 1.5192 1.0957 1.4156 1.4156 1.4124 1.4145 1.4111 1.3692 1.4149 1.0826 1.3617 1.0831 1.0823 1.0885 1.0902 1.0891 1.3675 1.0831 1.3674 1.0834 1.4079 1.082 1.0817 1.3938 1.3954 1.3872 1.0774 1.3825 1.0844 1.3855 1.0821 1.3869 1.0819 1.0814 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 4 11 11 17 1 1 1 11 11 12 6 6 8 5 5 9 1 1 8 5 5 7 6 6 10 7 7 9 2 2 3 4 4 4 26 26 27 5 5 15 6 6 16 13 13 16 14 14 15 3 3 18 17 17 20 17 17 21 18 18 22 19 19 22 20 20 21 1 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 7 17 31 31 11 12 39 12 39 39 8 13 13 9 14 14 8 10 10 7 23 23 10 24 24 9 25 25 3 4 4 26 27 28 27 28 28 15 29 29 16 30 30 16 32 32 15 33 33 18 19 19 20 34 34 21 35 35 22 36 36 22 37 37 21 38 38 119.047 129.3415 115.5622 114.9368 113.1725 107.5106 110.6488 109.6153 106.7414 109.1085 119.8638 118.7032 121.4327 118.34 119.3469 122.313 125.2653 114.4161 120.3165 120.0571 117.6768 122.264 121.1723 119.1063 119.7209 120.2499 118.837 120.9124 125.987 119.8115 114.1296 109.7716 111.4973 110.4231 108.2537 108.3251 108.4845 120.7429 119.0248 120.2322 120.7117 118.9782 120.3101 120.4893 119.9121 119.5985 120.0057 120.2246 119.7697 124.0113 116.7279 119.2605 119.3006 120.701 119.9981 120.716 119.8083 119.4742 121.4894 118.692 119.8186 120.2191 119.4061 120.3744 119.0142 120.5331 120.4527 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 7 7 7 4 4 17 17 31 31 11 11 31 31 1 1 12 12 39 39 1 1 1 11 11 11 39 39 39 8 8 13 13 6 6 13 13 6 6 8 8 5 5 14 14 5 5 9 9 1 1 10 10 1 1 8 8 6 6 24 24 5 5 29 29 6 6 30 30 13 13 32 32 3 3 19 19 3 3 18 18 17 17 34 34 17 17 35 35 18 18 36 36 19 19 37 37 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 4 4 4 7 7 11 11 11 11 17 17 17 17 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 6 6 6 6 8 8 8 8 13 13 13 13 9 9 9 9 14 14 14 14 8 8 8 8 10 10 10 10 10 10 10 10 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 11 12 39 8 10 2 4 2 4 18 19 18 19 2 3 2 3 2 3 26 27 28 26 27 28 26 27 28 9 14 9 14 7 23 7 23 15 29 15 29 10 24 10 24 16 30 16 30 5 23 5 23 9 25 9 25 7 25 7 25 16 32 16 32 15 33 15 33 14 33 14 33 20 34 20 34 21 35 21 35 22 36 22 36 22 37 22 37 21 38 21 38 20 38 20 38 -74.7042 164.1009 45.0409 5.7262 -174.7979 -3.5468 179.5629 -178.6739 4.4359 7.0513 -173.1724 -177.7966 1.9798 157.4752 -25.4247 -82.5253 94.5748 35.516 -147.3838 -179.4139 60.6318 -60.0495 57.1861 -62.7682 176.5505 -59.3716 -179.3258 59.9928 0.1456 -179.7859 179.9305 -0.0011 -0.1885 179.3123 -179.9673 -0.4665 0.1229 -179.77 179.9042 0.0114 0.0283 179.7681 179.9577 -0.3025 -0.1128 179.9241 179.9585 -0.0046 179.5046 0.0274 0.0574 -179.4198 -179.3865 0.9178 0.1178 -179.5779 -0.1604 179.5289 -179.8986 -0.2094 -0.1327 179.9802 179.7589 -0.1282 0.106 -179.9342 -179.9314 0.0284 0.0173 -179.9427 179.9047 -0.0553 179.8686 -0.3318 0.0975 179.8972 -179.7228 0.7274 0.0647 -179.4851 -0.1885 179.8723 -179.9896 0.0712 -0.1406 -179.9058 179.4106 -0.3545 0.1138 -179.984 -179.9477 -0.0455 0.0517 -179.8505 179.8146 -0.0877 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 608 A 586 A 928 608 1665.6891860962 39 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= 586 RedAO= T EigKep= 1.04D-06 NBF= 586 NBsUse= 583 1.00D-06 EigRej= 8.18D-07 NBFU= 583 Berny optimization. local minimum Step number 10 out of a maximum of 214 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00241 0.00401 0.00726 0.01696 0.01860 0.01896 0.01907 0.01913 0.02026 0.02082 0.02100 0.02123 0.02145 0.02174 0.02186 0.02213 0.02226 0.02231 0.02235 0.02249 0.02255 0.02256 0.02267 0.02272 0.02280 0.02280 0.02295 0.02306 0.02372 0.02394 0.02826 0.03677 0.05104 0.05768 0.05821 0.06079 0.07844 0.14172 0.15653 0.15981 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16004 0.16012 0.16027 0.16038 0.16081 0.16420 0.18261 0.20629 0.21944 0.22001 0.22007 0.22304 0.22415 0.22811 0.23445 0.23687 0.24334 0.24436 0.24836 0.24992 0.26780 0.29487 0.30917 0.31826 0.34511 0.34840 0.34958 0.35048 0.35352 0.35536 0.35597 0.35628 0.35647 0.35740 0.35758 0.35772 0.35776 0.35801 0.35850 0.35910 0.37587 0.38150 0.40510 0.41303 0.41529 0.42583 0.43215 0.43232 0.43706 0.43850 0.44964 0.46452 0.47015 0.47828 0.48306 0.48676 0.49421 0.49627 0.51186 0.52595 0.52992 0.54639 0.57756 1.00631 -1.94674477e-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 R33 R34 R35 R36 R37 R38 R39 R40 R41 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 2.70789 2.60180 2.30459 2.57727 2.66674 1.91103 2.91264 2.87970 2.06686 2.70060 2.68680 2.68147 2.68574 2.67876 2.59996 2.68046 2.04525 2.58777 2.05017 2.04721 2.06182 2.06438 2.06218 2.59945 2.05024 2.59932 2.05073 2.67219 2.04887 2.04838 2.64658 2.64953 2.63388 2.03890 2.62598 2.05180 2.63244 2.04900 2.63569 2.04859 2.04773 2.07902 2.25622 2.00034 2.02317 1.97547 1.86544 1.92198 1.92183 1.85808 1.92159 2.08789 2.07145 2.12383 2.06668 2.08009 2.13642 2.18369 1.99277 2.10658 2.09421 2.06343 2.12546 2.11431 2.07631 2.09256 2.09669 2.06287 2.12361 2.20125 2.08954 1.99156 1.91313 1.92647 1.91721 1.90177 1.90736 1.89766 2.10786 2.07500 2.10033 2.10830 2.07350 2.10139 2.10321 2.09280 2.08718 2.09546 2.09812 2.08960 2.15024 2.04548 2.08745 2.08183 2.09016 2.11119 2.10135 2.08917 2.09266 2.11627 2.07394 2.09298 2.09872 2.08495 2.09951 2.08075 2.10216 2.10027 -1.32376 2.84071 0.75362 0.14658 -3.01370 -0.05658 3.12942 -3.10427 0.08172 0.12718 -3.01927 -3.10934 0.02741 2.78339 -0.39951 -1.41315 1.68715 0.66951 -2.51338 3.11842 1.02356 -1.06880 0.96609 -1.12876 3.06206 -1.07744 3.11089 1.01853 -0.00038 -3.13918 3.13511 -0.00368 -0.00257 3.12508 -3.13787 -0.01023 0.00300 -3.13728 3.13836 -0.00192 0.00140 3.13951 3.14011 -0.00498 0.00188 -3.14043 -3.13681 0.00408 3.12628 -0.00086 0.00452 -3.12262 -3.12732 0.02133 -0.00351 -3.13804 0.00048 3.13476 -3.13759 -0.00331 -0.00043 -3.14127 3.13983 -0.00101 0.00072 3.14123 -3.14016 0.00036 -0.00147 3.14119 3.13937 -0.00115 3.13686 -0.00875 0.00022 3.13781 -3.13517 0.01045 0.00176 -3.13581 -0.00171 3.14048 -3.13924 0.00294 -0.00229 -3.14086 3.13527 -0.00330 0.00120 -3.14121 -3.14100 -0.00022 0.00081 -3.13997 3.13936 -0.00142 -0.00001 0.00002 -0.00001 0.00001 0.00002 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00004 -0.00002 -0.00002 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00003 -0.00002 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00004 -0.00003 -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 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0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00004 -0.00003 -0.00001 0.00008 0.00005 0.00006 0.00009 -0.00009 -0.00006 -0.00000 -0.00004 0.00015 0.00012 -0.00013 -0.00015 -0.00013 -0.00015 -0.00016 -0.00018 0.00007 0.00006 0.00007 0.00007 0.00007 0.00007 0.00007 0.00007 0.00007 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00002 -0.00000 -0.00002 0.00001 -0.00000 0.00001 0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00002 0.00000 0.00002 0.00004 0.00001 0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00003 -0.00002 0.00001 0.00002 0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00008 0.00002 -0.00002 0.00003 0.00003 -0.00000 0.00002 0.00002 0.00001 0.00002 -0.00002 -0.00000 -0.00001 -0.00000 0.00001 -0.00002 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00002 0.00000 0.00001 -0.00002 -0.00001 -0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00004 0.00012 -0.00006 -0.00004 0.00000 0.00001 0.00005 -0.00005 0.00000 -0.00001 -0.00001 -0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00002 0.00002 -0.00000 0.00002 -0.00002 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00002 0.00009 -0.00004 -0.00005 -0.00002 0.00001 -0.00003 0.00001 0.00003 -0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00008 -0.00008 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00002 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00001 -0.00001 -0.00005 0.00001 -0.00001 0.00002 0.00001 0.00014 0.00019 -0.00013 -0.00009 -0.00006 -0.00008 0.00021 0.00020 0.00001 -0.00003 -0.00002 -0.00005 -0.00006 -0.00010 0.00024 0.00023 0.00025 0.00026 0.00025 0.00027 0.00029 0.00029 0.00030 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00002 0.00000 -0.00002 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00002 0.00001 0.00003 -0.00001 -0.00001 -0.00002 -0.00002 0.00001 0.00001 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 -0.00002 -0.00002 -0.00000 -0.00000 0.00002 0.00002 -0.00000 -0.00000 0.00001 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 2.70781 2.60182 2.30457 2.57730 2.66676 1.91103 2.91266 2.87972 2.06687 2.70062 2.68678 2.68147 2.68573 2.67876 2.59997 2.68044 2.04525 2.58777 2.05017 2.04721 2.06181 2.06438 2.06218 2.59944 2.05025 2.59931 2.05073 2.67219 2.04887 2.04838 2.64660 2.64953 2.63389 2.03888 2.62597 2.05180 2.63242 2.04900 2.63569 2.04859 2.04773 2.07906 2.25635 2.00028 2.02313 1.97547 1.86545 1.92203 1.92178 1.85808 1.92158 2.08788 2.07145 2.12384 2.06669 2.08008 2.13641 2.18369 1.99275 2.10660 2.09421 2.06345 2.12544 2.11432 2.07631 2.09256 2.09668 2.06286 2.12362 2.20134 2.08950 1.99151 1.91311 1.92648 1.91718 1.90178 1.90739 1.89766 2.10786 2.07499 2.10033 2.10830 2.07349 2.10139 2.10321 2.09280 2.08718 2.09546 2.09812 2.08960 2.15032 2.04540 2.08745 2.08183 2.09016 2.11119 2.10134 2.08916 2.09267 2.11627 2.07394 2.09298 2.09872 2.08497 2.09950 2.08076 2.10217 2.10026 -1.32381 2.84071 0.75362 0.14660 -3.01369 -0.05644 3.12960 -3.10441 0.08163 0.12711 -3.01935 -3.10912 0.02760 2.78339 -0.39954 -1.41316 1.68709 0.66945 -2.51348 3.11865 1.02379 -1.06855 0.96635 -1.12851 3.06233 -1.07715 3.11118 1.01884 -0.00039 -3.13918 3.13510 -0.00369 -0.00257 3.12506 -3.13787 -0.01025 0.00300 -3.13729 3.13836 -0.00192 0.00141 3.13952 3.14011 -0.00497 0.00188 -3.14042 -3.13680 0.00409 3.12628 -0.00083 0.00453 -3.12259 -3.12733 0.02132 -0.00352 -3.13806 0.00048 3.13477 -3.13759 -0.00331 -0.00043 -3.14127 3.13983 -0.00100 0.00072 3.14123 -3.14016 0.00036 -0.00147 3.14119 3.13937 -0.00115 3.13683 -0.00877 0.00022 3.13781 -3.13515 0.01047 0.00176 -3.13581 -0.00170 3.14048 -3.13924 0.00295 -0.00229 -3.14086 3.13527 -0.00330 0.00119 -3.14121 -3.14100 -0.00022 0.00081 -3.13997 3.13936 -0.00143 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000044 0.000007 0.001036 0.000284 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.282547e-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 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 9 9 10 12 12 12 13 13 14 14 15 15 16 17 17 18 18 19 19 20 20 21 21 22 4 7 11 11 17 31 11 12 39 6 8 13 9 14 8 10 23 10 24 25 26 27 28 15 29 16 30 16 32 33 18 19 20 34 21 35 22 36 22 37 38 1.433 1.3768 1.2195 1.3638 1.4112 1.0113 1.5413 1.5239 1.0937 1.4291 1.4218 1.419 1.4212 1.4175 1.3758 1.4184 1.0823 1.3694 1.0849 1.0833 1.0911 1.0924 1.0913 1.3756 1.0849 1.3755 1.0852 1.4141 1.0842 1.084 1.4005 1.4021 1.3938 1.0789 1.3896 1.0858 1.393 1.0843 1.3947 1.0841 1.0836 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 4 11 11 17 1 1 1 11 11 12 6 6 8 5 5 9 1 1 8 5 5 7 6 6 10 7 7 9 2 2 3 4 4 4 26 26 27 5 5 15 6 6 16 13 13 16 14 14 15 3 3 18 17 17 20 17 17 21 18 18 22 19 19 22 20 20 21 1 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 7 17 31 31 11 12 39 12 39 39 8 13 13 9 14 14 8 10 10 7 23 23 10 24 24 9 25 25 3 4 4 26 27 28 27 28 28 15 29 29 16 30 30 16 32 32 15 33 33 18 19 19 20 34 34 21 35 35 22 36 36 22 37 37 21 38 38 119.119 129.272 114.611 115.9193 113.1859 106.882 110.1213 110.1128 106.46 110.0993 119.6272 118.6853 121.6865 118.412 119.1801 122.4076 125.116 114.1772 120.6981 119.9895 118.2256 121.7799 121.1413 118.9637 119.8947 120.1314 118.1936 121.6737 126.1221 119.722 114.1079 109.614 110.3788 109.8481 108.9635 109.2836 108.728 120.7713 118.8888 120.3399 120.7968 118.8026 120.4006 120.5051 119.9084 119.5865 120.061 120.2136 119.7253 123.1996 117.1975 119.6023 119.2799 119.7572 120.9624 120.3983 119.7008 119.9004 121.2534 118.8279 119.9187 120.2475 119.4591 120.2932 119.2184 120.4451 120.3365 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 7 7 7 4 4 17 17 31 31 11 11 31 31 1 1 12 12 39 39 1 1 1 11 11 11 39 39 39 8 8 13 13 6 6 13 13 6 6 8 8 5 5 14 14 5 5 9 9 1 1 10 10 1 1 8 8 6 6 24 24 5 5 29 29 6 6 30 30 13 13 32 32 3 3 19 19 3 3 18 18 17 17 34 34 17 17 35 35 18 18 36 36 19 19 37 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 4 4 4 7 7 11 11 11 11 17 17 17 17 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 6 6 6 6 8 8 8 8 13 13 13 13 9 9 9 9 14 14 14 14 8 8 8 8 10 10 10 10 10 10 10 10 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 11 12 39 8 10 2 4 2 4 18 19 18 19 2 3 2 3 2 3 26 27 28 26 27 28 26 27 28 9 14 9 14 7 23 7 23 15 29 15 29 10 24 10 24 16 30 16 30 5 23 5 23 9 25 9 25 7 25 7 25 16 32 16 32 15 33 15 33 14 33 14 33 20 34 20 34 21 35 21 35 22 36 22 36 22 37 22 37 21 38 21 38 20 38 20 -75.8459 162.7605 43.1795 8.3986 -172.6722 -3.2418 179.3024 -177.8618 4.6824 7.2867 -172.9912 -178.1518 1.5703 159.4762 -22.8901 -80.9673 96.6664 38.3602 -144.0061 178.6721 58.6458 -61.2376 55.3529 -64.6734 175.4432 -61.7327 178.241 58.3576 -0.0218 -179.8617 179.6289 -0.2111 -0.1471 179.0539 -179.7869 -0.5859 0.1717 -179.7531 179.8148 -0.11 0.0805 179.8804 179.9149 -0.2851 0.1074 -179.9331 -179.7258 0.2337 179.1228 -0.0491 0.2589 -178.913 -179.1823 1.2222 -0.201 -179.7964 0.0273 179.6084 -179.7707 -0.1897 -0.0247 -179.9817 179.8989 -0.058 0.0411 179.9795 -179.9177 0.0207 -0.0843 179.977 179.8728 -0.0659 179.7286 -0.5011 0.0128 179.7832 -179.6318 0.599 0.1008 -179.6684 -0.0979 179.9362 -179.8654 0.1686 -0.131 -179.9579 179.6377 -0.1891 0.0686 -179.978 -179.9658 -0.0125 0.0465 -179.9069 179.8719 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0364696968 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 274.2087999999998 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4.696532 5.597469 7.100826 7.725358 8.338145 0.000000 C19H17NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 274.2087999999998 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;3;1;2;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nO0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.198,2.2521,.6959;2.0431,1.3701,-1.9525;1.9082,.6123,.2191;.5943,2.5529,-.4595;-2.5974,-.3175,-.5223;-3.4225,-.4194,.64;-1.2389,1.3584,.5804;-1.4997,.5861,-.528;-3.113,.3953,1.7627;-2.0522,1.2609,1.7385;1.5875,1.4316,-.8229;1.3477,3.8423,-.1561;-2.8964,-1.1341,-1.6436;-4.5126,-1.3256,.6365;-3.961,-2.0047,-1.6162;-4.7789,-2.1026,-.4669;2.7644,-.5093,.2429;3.5678,-.8838,-.8414;2.7978,-1.2651,1.4233;4.3882,-2.0047,-.7268;3.6231,-2.3787,1.5221;4.4249,-2.7567,.4452;-.8805,.6337,-1.4144;-3.7347,.3266,2.6491;-1.8122,1.8904,2.5869;1.9863,4.101,-1.0021;1.9695,3.7191,.7336;.6387,4.6526,.0213;-2.2697,-1.0623,-2.5263;-5.1359,-1.3972,1.5219;1.3995,.7981,1.0731;-4.1766,-2.6223,-2.4809;-5.6148,-2.7927,-.4592;3.5415,-.306,-1.7522;2.1715,-.9794,2.2629;5.0064,-2.2887,-1.5711;3.6364,-2.9526,2.4417;5.0679,-3.6257,.5202;-.0503,2.6907,-1.3323; 0.3893552 0.1723412 0.1442346 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 604 604 604 604 604 MxSgAt= 39 MxSgA2= 39. 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= 586 RedAO= T EigKep= 1.10D-06 NBF= 586 NBsUse= 583 1.00D-06 EigRej= 8.58D-07 NBFU= 583 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 604 604 604 604 604 MxSgAt= 39 MxSgA2= 39. 1 -3.10151480e-01 -1.06279983e-02 9.17202262e-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 34 35 36 37 38 39 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.003889457 -0.007094627 0.009112247 -0.004922004 0.001930691 -0.013623421 0.000816117 -0.000201502 0.004332630 -0.003101558 -0.004600378 -0.007994270 -0.002720519 -0.000389970 -0.004143888 0.002659716 0.000247111 0.004395772 0.006496552 0.003635933 0.002108334 -0.002030670 0.000998521 -0.005917338 0.003230241 0.000878886 0.003902184 -0.001944806 -0.002948389 0.003787105 0.004325577 -0.004035207 0.003978258 -0.002135550 -0.004078447 -0.000053247 -0.003396811 -0.000811491 -0.004105904 0.002401402 -0.000341729 0.004727382 0.002576233 0.003896600 -0.003392474 0.003891900 0.003989722 -0.001501979 -0.001379507 0.001848140 0.000319254 -0.000608621 -0.001928585 -0.005645664 0.002521061 -0.000468756 0.005059168 -0.003179085 0.001905044 -0.004212584 0.000046704 0.002339345 0.005016850 -0.003201794 0.004254995 0.000233078 -0.000572283 -0.000476054 0.000631083 0.000937590 0.000292312 0.001004751 -0.001364232 -0.001089353 -0.000097490 -0.001077103 0.000482517 -0.001941377 -0.000147759 0.001355397 0.001828239 0.002002745 -0.000450043 0.000728338 -0.000884934 -0.000302172 -0.001056015 0.000553142 -0.000163989 0.001251975 0.002467661 -0.001914107 0.001326315 0.000431292 0.000988625 -0.001301511 0.001235345 0.001089559 -0.000045730 0.001356076 -0.001745147 -0.000277961 0.000767345 -0.000828707 0.000689241 -0.000878133 0.000467742 -0.001298983 -0.000119427 0.000801299 0.001400422 -0.000945420 0.001244388 0.000135246 -0.000217027 0.001221825 0.000641963 0.013623421 0.003065087 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -939.773114768932 -939.773118864992 -0.000004096060 -939.773118779747 0.000000085245 -939.773118924481 -0.000000144735 -939.773118926907 -0.000000002425 -939.773118927918 -0.000000001011 -939.773118927832 0.000000000085 -939.773118927956 -0.000000000124 -939.773118927880 0.000000000076 -939.773118928 9 9.357238650021e+02 -5.499154543327e+03 1.967321013675e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774117838 LenY= 3773747566 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) PT64581.400S 2023-05-29T23:39:06.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 O O N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.011403 -0.265965 0.146215 -0.354569 -0.117383 0.523325 -0.260885 0.070772 0.160214 -0.205081 0.129398 -0.519797 -0.306824 -0.238541 -0.287962 -0.249139 -0.341045 0.718035 -0.196894 -0.495185 -0.283846 -0.075502 0.129571 0.121136 0.126040 0.177610 0.157433 0.161387 0.120011 0.117430 0.260686 0.125509 0.124286 0.163707 0.102263 0.127233 0.124377 0.123323 0.200058 -0.00000 -19.17387 -19.10698 -14.36559 -10.28946 -10.25440 -10.24940 -10.23103 -10.19584 -10.19097 -10.18985 -10.18659 -10.18474 -10.18379 -10.18334 -10.18309 -10.18203 -10.18093 -10.18087 -10.18031 -10.18018 -10.17672 -10.17523 -1.09066 -1.05716 -0.95836 -0.88661 -0.85980 -0.83710 -0.79957 -0.78536 -0.75847 -0.75580 -0.74549 -0.72924 -0.67815 -0.65087 -0.63203 -0.62656 -0.61821 -0.60805 -0.57789 -0.56155 -0.55389 -0.52944 -0.52217 -0.51253 -0.49117 -0.47449 -0.46707 -0.46108 -0.45707 -0.45094 -0.44451 -0.43993 -0.43287 -0.42703 -0.42627 -0.42067 -0.41178 -0.40816 -0.39582 -0.38818 -0.37895 -0.37641 -0.37242 -0.36407 -0.35676 -0.35294 -0.34251 -0.32338 -0.32031 -0.29685 -0.27087 -0.26345 -0.24601 -0.23576 -0.22447 -0.05322 -0.03294 -0.02328 -0.02073 -0.00480 0.00121 0.00578 0.00941 0.01014 0.01810 0.02217 0.02454 0.03183 0.03250 0.03764 0.04432 0.04683 0.05133 0.05232 0.05315 0.06116 0.06489 0.06747 0.07220 0.07477 0.07711 0.07901 0.08274 0.08832 0.09170 0.09411 0.09959 0.10197 0.10413 0.10653 0.11286 0.11581 0.12123 0.12699 0.12973 0.13053 0.13424 0.13547 0.13967 0.14331 0.14401 0.14615 0.15540 0.15832 0.16050 0.16531 0.16672 0.17026 0.17155 0.17465 0.17748 0.17799 0.18165 0.18455 0.18801 0.19103 0.19206 0.19538 0.19691 0.19950 0.20098 0.20294 0.20476 0.20689 0.20797 0.21180 0.21700 0.22043 0.22215 0.22293 0.22606 0.22793 0.23122 0.23452 0.23804 0.23879 0.24111 0.24407 0.24760 0.25104 0.25308 0.25607 0.25865 0.26492 0.26730 0.26944 0.27826 0.27980 0.28248 0.28509 0.28809 0.29140 0.29193 0.29714 0.29869 0.30352 0.30706 0.30849 0.31208 0.31462 0.32246 0.32305 0.32783 0.33225 0.33622 0.33942 0.34696 0.34964 0.35195 0.35933 0.36617 0.36736 0.37292 0.38356 0.39231 0.39960 0.40432 0.40656 0.42153 0.42907 0.45299 0.45814 0.46730 0.47483 0.48019 0.49010 0.49426 0.50076 0.50706 0.51883 0.52481 0.52755 0.53186 0.53813 0.53958 0.54118 0.54641 0.54821 0.55003 0.55591 0.55775 0.56513 0.57080 0.57673 0.57840 0.58150 0.58917 0.59044 0.59868 0.60545 0.61153 0.61301 0.62058 0.62718 0.63240 0.63708 0.64223 0.65222 0.65594 0.65934 0.66900 0.67662 0.67918 0.68637 0.69222 0.69746 0.69991 0.70142 0.70780 0.70991 0.71347 0.71835 0.71880 0.72471 0.73248 0.73831 0.73972 0.74654 0.74762 0.74905 0.76320 0.76546 0.77087 0.77683 0.79083 0.79717 0.81229 0.82093 0.82204 0.83025 0.83712 0.84156 0.84590 0.85568 0.85897 0.86420 0.86971 0.87810 0.88839 0.89799 0.90741 0.91388 0.91910 0.92159 0.92666 0.92925 0.94078 0.94348 0.95044 0.97160 0.97880 0.99172 0.99475 1.00617 1.01147 1.02264 1.02648 1.03692 1.04183 1.04693 1.05252 1.05888 1.07126 1.07706 1.07759 1.09069 1.10110 1.10562 1.11576 1.11948 1.13047 1.13683 1.13810 1.14298 1.15239 1.16183 1.18804 1.20373 1.21648 1.23801 1.24850 1.27937 1.28007 1.31999 1.32363 1.32922 1.33656 1.33866 1.34807 1.35546 1.38219 1.41351 1.42341 1.46858 1.47259 1.48418 1.48909 1.49012 1.49766 1.50398 1.51259 1.51455 1.51814 1.52345 1.53268 1.54579 1.55118 1.55897 1.56412 1.56462 1.56911 1.56983 1.57511 1.59096 1.59254 1.60068 1.60360 1.61093 1.62883 1.65069 1.65230 1.65644 1.66579 1.66870 1.68263 1.69271 1.69501 1.70894 1.72950 1.73892 1.74004 1.74116 1.75243 1.75750 1.77228 1.77491 1.78193 1.79289 1.80254 1.81757 1.82446 1.83338 1.85126 1.85546 1.86613 1.87910 1.88349 1.89697 1.90275 1.90638 1.91458 1.91716 1.92282 1.93044 1.94302 1.94692 1.94820 1.95861 1.96823 1.96874 1.97184 1.98214 1.99414 2.01050 2.01490 2.02148 2.02481 2.03607 2.04947 2.06562 2.07747 2.08063 2.09917 2.10293 2.11141 2.13559 2.14665 2.16220 2.16784 2.18919 2.19642 2.22152 2.24163 2.25410 2.26879 2.29057 2.31642 2.34028 2.35284 2.36192 2.37906 2.39221 2.39976 2.40353 2.40958 2.41934 2.42459 2.45419 2.45733 2.46608 2.47787 2.48599 2.50522 2.54528 2.55267 2.56822 2.57746 2.59008 2.62394 2.63315 2.64527 2.65124 2.66056 2.67407 2.68471 2.69273 2.69309 2.69616 2.69734 2.71304 2.72013 2.72444 2.73066 2.74475 2.75509 2.75638 2.75983 2.76135 2.76989 2.77178 2.78321 2.78329 2.79753 2.79912 2.80206 2.80982 2.82197 2.83493 2.84317 2.84948 2.85211 2.87843 2.88938 2.90146 2.90451 2.91033 2.91750 2.93106 2.93410 2.93677 2.94197 2.96369 2.98084 3.03066 3.05297 3.05957 3.06743 3.07968 3.08268 3.10462 3.11096 3.16239 3.17925 3.19784 3.21080 3.23653 3.25691 3.31645 3.33729 3.34471 3.35307 3.36823 3.37308 3.38435 3.39165 3.44246 3.45782 3.47022 3.49031 3.52404 3.53485 3.54196 3.56497 3.61106 3.62610 3.64655 3.67566 3.69105 3.74303 3.80377 3.81731 3.89437 3.93010 3.94979 3.99289 4.03305 4.03549 4.04985 4.06004 4.06706 4.14433 4.15262 4.17215 4.19567 4.20905 4.22851 4.28158 4.41872 4.82232 4.83560 4.84627 4.85148 5.05369 5.11996 5.15142 5.29874 5.43559 5.77810 5.86678 23.56122 23.62177 23.79560 23.81227 23.90048 23.91127 23.94441 23.95252 23.95513 23.96390 23.97755 24.00751 24.06583 24.09931 24.11558 24.12090 24.18437 24.19069 24.19414 35.63423 49.96362 50.04001 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 O O N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.030664 -0.268724 0.121627 -0.335751 -0.081454 0.457377 -0.290640 0.028492 0.123881 -0.137395 0.119844 -0.507902 -0.271950 -0.220566 -0.268500 -0.253437 -0.304452 0.716875 -0.207082 -0.522280 -0.282838 -0.081659 0.132581 0.123412 0.128235 0.178119 0.159400 0.162055 0.121879 0.119313 0.265464 0.127389 0.126132 0.166832 0.105317 0.129048 0.126214 0.124867 0.200940 -0.00000 -3.89870158e-01 -5.24479130e-02 8.97360511e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9910 -0.1333 2.2809 2.4904 -127.5322 -123.3631 -126.0824 0.2071 1.6841 2.7591 -1.8730 2.2961 -0.4231 0.2071 1.6841 2.7591 -12.5137 35.8556 18.2451 19.6173 -52.0321 13.1260 -15.3896 -11.1452 -3.9367 -3.0916 -7103.0341 -2613.6282 -1119.1732 57.1364 -179.4230 7.7273 -30.6486 -1.1099 37.9714 -1480.4421 -1322.9675 -621.2187 48.6353 48.0800 -22.7676 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -939.7731189 3.421E-9 6.156E-6 -1.3669047,1.8185205,-0.4516158,0.2209998,-1.2644201,-1.9844531 C01 [X(C19H17N1O2)] 0.3814091 0.0257482 0.9021472 -0.000021055 -0.000016472 -0.000011903 0.000017189 -0.000018135 0.000005910 0.000014708 0.000001806 -0.000000217 0.000010333 0.000011694 0.000012033 -0.000008311 -0.000002718 -0.000006602 0.000000488 -0.000004400 0.000008807 0.000025786 0.000018530 0.000003962 0.000004452 0.000003530 -0.000002909 0.000003116 0.000005082 -0.000005154 -0.000009581 -0.000005519 -0.000001154 -0.000010175 0.000003782 -0.000004916 -0.000006118 -0.000006014 -0.000005099 0.000004736 0.000002861 0.000002807 -0.000000991 0.000001092 -0.000002738 -0.000002140 -0.000002193 -0.000000336 0.000000244 -0.000000825 0.000001722 -0.000003915 0.000000374 0.000003220 -0.000009747 0.000005591 -0.000008154 0.000002443 -0.000001773 0.000002870 -0.000001412 0.000004048 0.000005113 0.000001595 -0.000002434 -0.000000362 0.000000900 -0.000003660 -0.000005926 -0.000000582 0.000000689 0.000002260 0.000000273 0.000000445 0.000000063 0.000000010 0.000000841 -0.000000448 0.000001291 -0.000000366 0.000001970 -0.000000580 -0.000000282 -0.000000709 -0.000000151 0.000002157 0.000001572 -0.000000381 -0.000000267 -0.000000652 0.000000689 0.000000258 0.000000326 -0.000004211 -0.000002574 0.000000374 -0.000000653 -0.000000221 -0.000000081 -0.000000114 -0.000000294 0.000000655 -0.000002624 0.000007213 0.000006888 -0.000000063 -0.000001033 -0.000002306 -0.000001061 0.000001372 0.000000312 -0.000001918 0.000001731 -0.000001281 -0.000000247 0.000000767 0.000001155 -0.000002224 -0.000004684 -0.000001070 274.2087999999998 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;3;1;2;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nO0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.162,-2.2775,.6444;-2.0501,-1.3127,-1.9995;-1.9333,-.6164,.1936;-.6203,-2.5427,-.5266;2.5828,.3152,-.4786;3.3971,.3812,.6939;1.2074,-1.3852,.5638;1.4818,-.5834,-.52;3.0737,-.4633,1.7903;2.0098,-1.3235,1.7318;-1.6057,-1.4077,-.8678;-1.3815,-3.8369,-.2665;2.8958,1.1615,-1.5737;4.4907,1.2826,.7261;3.9634,2.0267,-1.5119;4.7705,2.0891,-.3525;-2.7853,.5075,.2406;-3.5768,.9155,-.8404;-2.8271,1.2302,1.4413;-4.3939,2.0362,-.7023;-3.6491,2.344,1.5633;-4.439,2.7553,.4899;.8709,-.6037,-1.4132;3.6871,-.4219,2.6842;1.7592,-1.9755,2.56;-2.013,-4.0693,-1.1254;-2.0114,-3.7362,.6203;-.6774,-4.6548,-.1051;2.2773,1.117,-2.464;5.1057,1.3269,1.6191;-1.4334,-.8282,1.0468;4.1897,2.6674,-2.3568;5.609,2.7752,-.3175;-3.5439,.3633,-1.7667;-2.2101,.9186,2.2786;-5.0029,2.3462,-1.5442;-3.6691,2.892,2.4985;-5.0794,3.6244,.583;.0322,-2.6587,-1.3967; Gaussian 16 GINC-BELVIS19 APULGAR Optimization naproanilide CONF30 gas EM64L-G16RevC.01 111 C1[X(C19H17NO2)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 274.2087999999998 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;3;1;2;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nO0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.162,-2.2775,.6444;-2.0501,-1.3127,-1.9995;-1.9333,-.6164,.1936;-.6203,-2.5427,-.5266;2.5828,.3152,-.4786;3.3971,.3812,.6939;1.2074,-1.3852,.5638;1.4818,-.5834,-.52;3.0737,-.4633,1.7903;2.0098,-1.3235,1.7318;-1.6057,-1.4077,-.8678;-1.3815,-3.8369,-.2665;2.8958,1.1615,-1.5737;4.4907,1.2826,.7261;3.9634,2.0267,-1.5119;4.7705,2.0891,-.3525;-2.7853,.5075,.2406;-3.5768,.9155,-.8404;-2.8271,1.2302,1.4413;-4.3939,2.0362,-.7023;-3.6491,2.344,1.5633;-4.439,2.7553,.4899;.8709,-.6037,-1.4132;3.6871,-.4219,2.6842;1.7592,-1.9755,2.56;-2.013,-4.0693,-1.1254;-2.0114,-3.7362,.6203;-.6774,-4.6548,-.1051;2.2773,1.117,-2.464;5.1057,1.3269,1.6191;-1.4334,-.8282,1.0468;4.1897,2.6674,-2.3568;5.609,2.7752,-.3175;-3.5439,.3633,-1.7667;-2.2101,.9186,2.2786;-5.0029,2.3462,-1.5442;-3.6691,2.892,2.4985;-5.0794,3.6244,.583;.0322,-2.6587,-1.3967; Optimization naproanilide 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 34 35 36 37 38 39 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/apulgar/almacen/pesticidas/unknown_herbicides/naproanilide/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 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 9 9 10 12 12 12 13 13 14 14 15 15 16 17 17 18 18 19 19 20 20 21 21 22 4 7 11 11 17 31 11 12 39 6 8 13 9 14 8 10 23 10 24 25 26 27 28 15 29 16 30 16 32 33 18 19 20 34 21 35 22 36 22 37 38 1.433 1.3768 1.2195 1.3638 1.4112 1.0113 1.5413 1.5239 1.0937 1.4291 1.4218 1.419 1.4212 1.4175 1.3758 1.4184 1.0823 1.3694 1.0849 1.0833 1.0911 1.0924 1.0913 1.3756 1.0849 1.3755 1.0852 1.4141 1.0842 1.084 1.4005 1.4021 1.3938 1.0789 1.3896 1.0858 1.393 1.0843 1.3947 1.0841 1.0836 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 4 11 11 17 1 1 1 11 11 12 6 6 8 5 5 9 1 1 8 5 5 7 6 6 10 7 7 9 2 2 3 4 4 4 26 26 27 5 5 15 6 6 16 13 13 16 14 14 15 3 3 18 17 17 20 17 17 21 18 18 22 19 19 22 20 20 21 1 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 7 17 31 31 11 12 39 12 39 39 8 13 13 9 14 14 8 10 10 7 23 23 10 24 24 9 25 25 3 4 4 26 27 28 27 28 28 15 29 29 16 30 30 16 32 32 15 33 33 18 19 19 20 34 34 21 35 35 22 36 36 22 37 37 21 38 38 119.119 129.272 114.611 115.9193 113.1859 106.882 110.1213 110.1128 106.46 110.0993 119.6272 118.6853 121.6865 118.412 119.1801 122.4076 125.116 114.1772 120.6981 119.9895 118.2256 121.7799 121.1413 118.9637 119.8947 120.1314 118.1936 121.6737 126.1221 119.722 114.1079 109.614 110.3788 109.8481 108.9635 109.2836 108.728 120.7713 118.8888 120.3399 120.7968 118.8026 120.4006 120.5051 119.9084 119.5865 120.061 120.2136 119.7253 123.1996 117.1975 119.6023 119.2799 119.7572 120.9624 120.3983 119.7008 119.9004 121.2534 118.8279 119.9187 120.2475 119.4591 120.2932 119.2184 120.4451 120.3365 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 7 7 7 4 4 17 17 31 31 11 11 31 31 1 1 12 12 39 39 1 1 1 11 11 11 39 39 39 8 8 13 13 6 6 13 13 6 6 8 8 5 5 14 14 5 5 9 9 1 1 10 10 1 1 8 8 6 6 24 24 5 5 29 29 6 6 30 30 13 13 32 32 3 3 19 19 3 3 18 18 17 17 34 34 17 17 35 35 18 18 36 36 19 19 37 37 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 4 4 4 7 7 11 11 11 11 17 17 17 17 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 6 6 6 6 8 8 8 8 13 13 13 13 9 9 9 9 14 14 14 14 8 8 8 8 10 10 10 10 10 10 10 10 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 11 12 39 8 10 2 4 2 4 18 19 18 19 2 3 2 3 2 3 26 27 28 26 27 28 26 27 28 9 14 9 14 7 23 7 23 15 29 15 29 10 24 10 24 16 30 16 30 5 23 5 23 9 25 9 25 7 25 7 25 16 32 16 32 15 33 15 33 14 33 14 33 20 34 20 34 21 35 21 35 22 36 22 36 22 37 22 37 21 38 21 38 20 38 20 38 -75.8459 162.7605 43.1795 8.3986 -172.6722 -3.2418 179.3024 -177.8618 4.6824 7.2867 -172.9912 -178.1518 1.5703 159.4762 -22.8901 -80.9673 96.6664 38.3602 -144.0061 178.6721 58.6458 -61.2376 55.3529 -64.6734 175.4432 -61.7327 178.241 58.3576 -0.0218 -179.8617 179.6289 -0.2111 -0.1471 179.0539 -179.7869 -0.5859 0.1717 -179.7531 179.8148 -0.11 0.0805 179.8804 179.9149 -0.2851 0.1074 -179.9331 -179.7258 0.2337 179.1228 -0.0491 0.2589 -178.913 -179.1823 1.2222 -0.201 -179.7964 0.0273 179.6084 -179.7707 -0.1897 -0.0247 -179.9817 179.8989 -0.058 0.0411 179.9795 -179.9177 0.0207 -0.0843 179.977 179.8728 -0.0659 179.7286 -0.5011 0.0128 179.7832 -179.6318 0.599 0.1008 -179.6684 -0.0979 179.9362 -179.8654 0.1686 -0.131 -179.9579 179.6377 -0.1891 0.0686 -179.978 -179.9658 -0.0125 0.0465 -179.9069 179.8719 -0.0815 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00201 0.00232 0.00279 0.00607 0.00748 0.01382 0.01440 0.01541 0.01579 0.01658 0.01696 0.01735 0.01840 0.01898 0.01944 0.02075 0.02214 0.02240 0.02277 0.02308 0.02353 0.02434 0.02440 0.02576 0.02596 0.02727 0.02787 0.02789 0.02807 0.02887 0.03104 0.03738 0.04397 0.04527 0.04851 0.06222 0.06930 0.10997 0.10999 0.11183 0.11515 0.11601 0.11850 0.11984 0.12101 0.12218 0.12267 0.12442 0.12611 0.12639 0.13057 0.13261 0.14799 0.17354 0.17611 0.17758 0.18453 0.18803 0.19063 0.19202 0.19353 0.19402 0.19751 0.20236 0.20498 0.20901 0.21507 0.23049 0.25763 0.27218 0.27331 0.29134 0.31136 0.31604 0.32474 0.33623 0.33843 0.34009 0.34524 0.34568 0.34785 0.35221 0.35325 0.35405 0.35487 0.35565 0.35616 0.35695 0.35755 0.35887 0.35946 0.36345 0.36532 0.38183 0.39291 0.39958 0.40548 0.41325 0.42589 0.43037 0.45125 0.45952 0.46238 0.46531 0.47991 0.49752 0.50047 0.50578 0.53896 0.54539 0.80205 Angle between quadratic step and forces= 76.32 degrees. 1 2 0.00037046 0.00000007 0.00000003 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 2.70789 2.60180 2.30459 2.57727 2.66674 1.91103 2.91264 2.87970 2.06686 2.70060 2.68680 2.68147 2.68574 2.67876 2.59996 2.68046 2.04525 2.58777 2.05017 2.04721 2.06182 2.06438 2.06218 2.59945 2.05024 2.59932 2.05073 2.67219 2.04887 2.04838 2.64658 2.64953 2.63388 2.03890 2.62598 2.05180 2.63244 2.04900 2.63569 2.04859 2.04773 2.07902 2.25622 2.00034 2.02317 1.97547 1.86544 1.92198 1.92183 1.85808 1.92159 2.08789 2.07145 2.12383 2.06668 2.08009 2.13642 2.18369 1.99277 2.10658 2.09421 2.06343 2.12546 2.11431 2.07631 2.09256 2.09669 2.06287 2.12361 2.20125 2.08954 1.99156 1.91313 1.92647 1.91721 1.90177 1.90736 1.89766 2.10786 2.07500 2.10033 2.10830 2.07350 2.10139 2.10321 2.09280 2.08718 2.09546 2.09812 2.08960 2.15024 2.04548 2.08745 2.08183 2.09016 2.11119 2.10135 2.08917 2.09266 2.11627 2.07394 2.09298 2.09872 2.08495 2.09951 2.08075 2.10216 2.10027 -1.32376 2.84071 0.75362 0.14658 -3.01370 -0.05658 3.12942 -3.10427 0.08172 0.12718 -3.01927 -3.10934 0.02741 2.78339 -0.39951 -1.41315 1.68715 0.66951 -2.51338 3.11842 1.02356 -1.06880 0.96609 -1.12876 3.06206 -1.07744 3.11089 1.01853 -0.00038 -3.13918 3.13511 -0.00368 -0.00257 3.12508 -3.13787 -0.01023 0.00300 -3.13728 3.13836 -0.00192 0.00140 3.13951 3.14011 -0.00498 0.00188 -3.14043 -3.13681 0.00408 3.12628 -0.00086 0.00452 -3.12262 -3.12732 0.02133 -0.00351 -3.13804 0.00048 3.13476 -3.13759 -0.00331 -0.00043 -3.14127 3.13983 -0.00101 0.00072 3.14123 -3.14016 0.00036 -0.00147 3.14119 3.13937 -0.00115 3.13686 -0.00875 0.00022 3.13781 -3.13517 0.01045 0.00176 -3.13581 -0.00171 3.14048 -3.13924 0.00294 -0.00229 -3.14086 3.13527 -0.00330 0.00120 -3.14121 -3.14100 -0.00022 0.00081 -3.13997 3.13936 -0.00142 -0.00001 0.00002 -0.00001 0.00001 0.00002 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00004 -0.00002 -0.00002 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00003 -0.00002 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00004 -0.00003 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00007 0.00007 -0.00002 -0.00000 0.00002 -0.00000 0.00000 0.00004 0.00000 0.00002 -0.00002 -0.00000 -0.00002 0.00000 -0.00000 -0.00003 -0.00000 0.00001 0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00002 0.00000 0.00001 -0.00001 -0.00001 -0.00000 -0.00002 0.00000 0.00000 -0.00000 0.00000 0.00002 0.00013 -0.00004 -0.00004 0.00003 0.00001 0.00004 -0.00005 0.00002 -0.00005 -0.00001 -0.00001 0.00002 0.00001 -0.00001 -0.00000 -0.00001 -0.00002 0.00004 -0.00001 0.00002 -0.00001 0.00000 -0.00000 0.00000 -0.00002 0.00001 0.00001 0.00007 -0.00003 -0.00004 0.00001 0.00002 -0.00003 -0.00000 0.00002 -0.00001 0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00001 0.00007 -0.00006 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00002 -0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00003 0.00001 0.00001 -0.00002 0.00011 0.00015 0.00018 -0.00015 -0.00015 0.00042 0.00043 -0.00021 -0.00020 -0.00037 -0.00037 0.00026 0.00026 -0.00006 -0.00007 -0.00006 -0.00007 -0.00014 -0.00015 0.00026 0.00025 0.00027 0.00025 0.00024 0.00026 0.00029 0.00027 0.00029 -0.00002 -0.00001 -0.00001 -0.00000 -0.00000 -0.00003 -0.00001 -0.00004 0.00000 -0.00000 0.00001 0.00000 0.00001 0.00002 0.00001 0.00001 -0.00000 0.00000 0.00000 0.00001 0.00002 0.00005 0.00002 0.00005 -0.00002 -0.00002 -0.00002 -0.00002 0.00001 0.00001 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 -0.00002 -0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 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 -0.00000 -0.00000 -0.00007 0.00007 -0.00002 -0.00000 0.00002 -0.00000 0.00000 0.00004 0.00000 0.00002 -0.00002 -0.00000 -0.00002 0.00000 -0.00000 -0.00003 -0.00000 0.00001 0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00002 0.00000 0.00001 -0.00001 -0.00001 -0.00000 -0.00002 0.00000 0.00000 -0.00000 0.00000 0.00002 0.00013 -0.00004 -0.00004 0.00003 0.00001 0.00004 -0.00005 0.00002 -0.00005 -0.00001 -0.00001 0.00002 0.00001 -0.00001 -0.00000 -0.00001 -0.00002 0.00004 -0.00001 0.00002 -0.00001 0.00000 -0.00000 0.00000 -0.00002 0.00001 0.00001 0.00007 -0.00003 -0.00004 0.00001 0.00002 -0.00003 -0.00000 0.00002 -0.00001 0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00001 0.00007 -0.00006 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00002 -0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00003 0.00001 0.00001 -0.00002 0.00011 0.00015 0.00018 -0.00015 -0.00015 0.00042 0.00043 -0.00021 -0.00020 -0.00037 -0.00037 0.00026 0.00026 -0.00006 -0.00007 -0.00006 -0.00007 -0.00014 -0.00015 0.00026 0.00025 0.00027 0.00025 0.00024 0.00026 0.00029 0.00027 0.00029 -0.00002 -0.00001 -0.00001 -0.00000 -0.00000 -0.00003 -0.00001 -0.00004 0.00000 -0.00000 0.00001 0.00000 0.00001 0.00002 0.00001 0.00001 -0.00000 0.00000 0.00000 0.00001 0.00002 0.00005 0.00002 0.00005 -0.00002 -0.00002 -0.00002 -0.00002 0.00001 0.00001 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 -0.00002 -0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 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 -0.00000 -0.00000 2.70782 2.60187 2.30457 2.57727 2.66675 1.91103 2.91264 2.87974 2.06686 2.70062 2.68678 2.68147 2.68572 2.67877 2.59996 2.68043 2.04525 2.58778 2.05017 2.04721 2.06181 2.06438 2.06218 2.59944 2.05025 2.59931 2.05073 2.67219 2.04887 2.04838 2.64660 2.64953 2.63389 2.03888 2.62597 2.05180 2.63242 2.04900 2.63569 2.04859 2.04774 2.07904 2.25635 2.00030 2.02313 1.97550 1.86545 1.92202 1.92178 1.85810 1.92154 2.08788 2.07144 2.12385 2.06669 2.08008 2.13641 2.18367 1.99274 2.10662 2.09420 2.06345 2.12545 2.11431 2.07630 2.09256 2.09667 2.06288 2.12361 2.20132 2.08951 1.99152 1.91313 1.92649 1.91718 1.90177 1.90738 1.89765 2.10787 2.07499 2.10033 2.10831 2.07350 2.10138 2.10321 2.09279 2.08718 2.09546 2.09812 2.08961 2.15031 2.04542 2.08745 2.08183 2.09017 2.11118 2.10135 2.08916 2.09267 2.11627 2.07395 2.09297 2.09872 2.08498 2.09949 2.08076 2.10217 2.10025 -1.32365 2.84085 0.75381 0.14643 -3.01385 -0.05616 3.12985 -3.10448 0.08153 0.12681 -3.01964 -3.10907 0.02767 2.78332 -0.39958 -1.41321 1.68708 0.66937 -2.51353 3.11868 1.02381 -1.06853 0.96634 -1.12853 3.06232 -1.07715 3.11117 1.01882 -0.00040 -3.13919 3.13511 -0.00369 -0.00257 3.12505 -3.13788 -0.01026 0.00300 -3.13729 3.13837 -0.00192 0.00142 3.13952 3.14011 -0.00496 0.00187 -3.14042 -3.13680 0.00409 3.12630 -0.00081 0.00454 -3.12257 -3.12734 0.02131 -0.00353 -3.13806 0.00049 3.13477 -3.13759 -0.00331 -0.00043 -3.14127 3.13983 -0.00100 0.00072 3.14124 -3.14016 0.00036 -0.00147 3.14119 3.13937 -0.00115 3.13684 -0.00876 0.00020 3.13779 -3.13515 0.01047 0.00177 -3.13579 -0.00170 3.14049 -3.13924 0.00295 -0.00229 -3.14086 3.13527 -0.00330 0.00120 -3.14121 -3.14099 -0.00021 0.00081 -3.13997 3.13935 -0.00143 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000044 0.000007 0.001246 0.000370 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.480061e-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 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 9 9 10 12 12 12 13 13 14 14 15 15 16 17 17 18 18 19 19 20 20 21 21 22 4 7 11 11 17 31 11 12 39 6 8 13 9 14 8 10 23 10 24 25 26 27 28 15 29 16 30 16 32 33 18 19 20 34 21 35 22 36 22 37 38 1.433 1.3768 1.2195 1.3638 1.4112 1.0113 1.5413 1.5239 1.0937 1.4291 1.4218 1.419 1.4212 1.4175 1.3758 1.4184 1.0823 1.3694 1.0849 1.0833 1.0911 1.0924 1.0913 1.3756 1.0849 1.3755 1.0852 1.4141 1.0842 1.084 1.4005 1.4021 1.3938 1.0789 1.3896 1.0858 1.393 1.0843 1.3947 1.0841 1.0836 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 4 11 11 17 1 1 1 11 11 12 6 6 8 5 5 9 1 1 8 5 5 7 6 6 10 7 7 9 2 2 3 4 4 4 26 26 27 5 5 15 6 6 16 13 13 16 14 14 15 3 3 18 17 17 20 17 17 21 18 18 22 19 19 22 20 20 21 1 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 7 17 31 31 11 12 39 12 39 39 8 13 13 9 14 14 8 10 10 7 23 23 10 24 24 9 25 25 3 4 4 26 27 28 27 28 28 15 29 29 16 30 30 16 32 32 15 33 33 18 19 19 20 34 34 21 35 35 22 36 36 22 37 37 21 38 38 119.119 129.272 114.611 115.9193 113.1859 106.882 110.1213 110.1128 106.46 110.0993 119.6272 118.6853 121.6865 118.412 119.1801 122.4076 125.116 114.1772 120.6981 119.9895 118.2256 121.7799 121.1413 118.9637 119.8947 120.1314 118.1936 121.6737 126.1221 119.722 114.1079 109.614 110.3788 109.8481 108.9635 109.2836 108.728 120.7713 118.8888 120.3399 120.7968 118.8026 120.4006 120.5051 119.9084 119.5865 120.061 120.2136 119.7253 123.1996 117.1975 119.6023 119.2799 119.7572 120.9624 120.3983 119.7008 119.9004 121.2534 118.8279 119.9187 120.2475 119.4591 120.2932 119.2184 120.4451 120.3365 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 7 7 7 4 4 17 17 31 31 11 11 31 31 1 1 12 12 39 39 1 1 1 11 11 11 39 39 39 8 8 13 13 6 6 13 13 6 6 8 8 5 5 14 14 5 5 9 9 1 1 10 10 1 1 8 8 6 6 24 24 5 5 29 29 6 6 30 30 13 13 32 32 3 3 19 19 3 3 18 18 17 17 34 34 17 17 35 35 18 18 36 36 19 19 37 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 4 4 4 7 7 11 11 11 11 17 17 17 17 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 6 6 6 6 8 8 8 8 13 13 13 13 9 9 9 9 14 14 14 14 8 8 8 8 10 10 10 10 10 10 10 10 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 11 12 39 8 10 2 4 2 4 18 19 18 19 2 3 2 3 2 3 26 27 28 26 27 28 26 27 28 9 14 9 14 7 23 7 23 15 29 15 29 10 24 10 24 16 30 16 30 5 23 5 23 9 25 9 25 7 25 7 25 16 32 16 32 15 33 15 33 14 33 14 33 20 34 20 34 21 35 21 35 22 36 22 36 22 37 22 37 21 38 21 38 20 38 20 -75.8459 162.7605 43.1795 8.3986 -172.6722 -3.2418 179.3024 -177.8618 4.6824 7.2867 -172.9912 -178.1518 1.5703 159.4762 -22.8901 -80.9673 96.6664 38.3602 -144.0061 178.6721 58.6458 -61.2376 55.3529 -64.6734 175.4432 -61.7327 178.241 58.3576 -0.0218 -179.8617 179.6289 -0.2111 -0.1471 179.0539 -179.7869 -0.5859 0.1717 -179.7531 179.8148 -0.11 0.0805 179.8804 179.9149 -0.2851 0.1074 -179.9331 -179.7258 0.2337 179.1228 -0.0491 0.2589 -178.913 -179.1823 1.2222 -0.201 -179.7964 0.0273 179.6084 -179.7707 -0.1897 -0.0247 -179.9817 179.8989 -0.058 0.0411 179.9795 -179.9177 0.0207 -0.0843 179.977 179.8728 -0.0659 179.7286 -0.5011 0.0128 179.7832 -179.6318 0.599 0.1008 -179.6684 -0.0979 179.9362 -179.8654 0.1686 -0.131 -179.9579 179.6377 -0.1891 0.0686 -179.978 -179.9658 -0.0125 0.0465 -179.9069 179.8719 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 608 A 586 A 586 928 608 77 77 1656.3729533144 39 39 39 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 -0.0364075924 0.000000 3.579734 0.000000 2.711575 2.303975 0.000000 1.432951 2.393062 2.439850 0.000000 3.720748 5.140744 4.659926 4.292998 0.000000 4.187815 6.308449 5.446001 5.116509 1.429097 0.000000 1.376811 4.145762 3.254533 2.422620 2.422802 2.816432 0.000000 2.442915 3.898087 3.488989 2.873600 1.421794 2.464296 1.375839 0.000000 3.617001 6.429423 5.257596 4.830869 2.448477 1.421235 2.416047 2.808239 0.000000 2.346753 5.514184 4.291172 3.674814 2.810673 2.430659 1.418437 2.428472 1.369387 0.000000 2.483566 1.219538 1.363832 1.541304 4.545696 5.537820 3.156511 3.214479 5.463874 4.453901 0.000000 2.375667 3.134019 3.299666 1.523872 5.744675 6.446001 3.660979 4.341456 5.954904 4.670315 2.512595 0.000000 4.921467 5.546592 5.440969 5.213489 1.418972 2.450005 3.729038 2.480814 3.740123 4.229328 5.230876 6.707357 0.000000 5.605292 7.546294 6.719906 6.505717 2.455020 1.417540 4.233658 3.753443 2.487729 3.736089 6.851565 7.853539 2.801346 0.000000 6.134078 6.895761 6.683226 6.546792 2.429588 2.809615 4.852370 3.735624 4.230406 5.055926 6.574522 8.031278 1.375569 2.416651 0.000000 6.426512 7.797811 7.249751 7.109480 2.819333 2.428584 5.060288 4.241007 3.739737 4.859215 7.290330 8.542421 2.422092 1.375500 1.414063 0.000000 4.075070 2.978551 1.411176 3.818279 5.419488 6.200322 4.430431 4.469531 6.137713 5.345076 2.507592 4.593693 5.999477 7.333234 7.136087 7.742309 0.000000 5.136027 2.939271 2.473298 4.560511 6.199381 7.160701 5.491265 5.285727 7.283577 6.545243 3.046842 5.266332 6.518624 8.226365 7.651163 8.443534 1.400512 0.000000 4.677019 4.348512 2.401220 4.793455 5.813004 6.326223 4.887561 5.069817 6.148919 5.477442 3.712485 5.539181 6.468901 7.352879 7.447619 7.853645 1.402069 2.422229 0.000000 6.417022 4.288508 3.727435 5.936057 7.189373 8.086371 6.684626 6.435822 8.259873 7.630260 4.434163 6.614964 7.393528 9.030213 8.396469 9.171295 2.411113 1.393792 2.774775 0.000000 6.060337 5.349985 3.685699 6.117246 6.864582 7.366003 6.204195 6.263892 7.288884 6.745568 4.915407 6.833316 7.353549 8.251280 8.216314 8.638599 2.422507 2.797108 1.389607 2.404718 0.000000 6.820726 5.334098 4.211271 6.609361 7.496562 8.190446 7.002246 6.871899 8.275899 7.730886 5.215484 7.305976 7.784469 9.053415 8.668274 9.271970 2.801655 2.428552 2.414323 1.393026 1.394746 0.000000 2.745580 3.062502 3.231973 2.601865 2.156018 3.433925 2.152385 1.082299 3.890307 3.421506 2.660355 4.103958 2.691030 4.608403 4.061028 4.856232 4.163869 4.734815 5.018692 5.932383 6.162753 6.565075 0.000000 4.475569 7.459637 6.150550 5.775842 3.430178 2.165705 3.401899 3.893133 1.084904 2.129121 6.449965 6.786755 4.611230 2.717625 4.866139 4.086622 6.980457 8.183860 6.834426 9.100188 7.919978 8.996822 4.975209 0.000000 2.512383 5.978258 4.591456 3.938369 3.893389 3.423274 2.153501 3.391343 2.146336 1.083337 4.836844 4.617208 5.312245 4.630244 6.120116 5.837032 5.674318 6.956574 5.706401 8.037259 6.992960 8.067440 4.296195 2.479021 0.000000 3.327618 2.892150 3.697124 2.151477 6.384667 7.237875 4.519808 4.973086 6.883247 5.646786 2.704940 1.091067 7.187402 8.623761 8.545654 9.194546 4.838390 5.232152 5.944423 6.566969 7.144027 7.420908 4.517812 7.765801 5.674155 0.000000 2.617616 3.569070 3.149766 2.162166 6.223225 6.797875 3.986352 4.841789 6.159470 4.819429 2.793048 1.092422 7.271995 8.214454 8.570631 8.993061 4.330367 5.120759 5.099468 6.383216 6.367089 6.931716 4.717613 6.907770 4.591356 1.777209 0.000000 2.630164 4.079619 4.239727 2.154590 5.955680 6.527048 3.832783 4.627196 5.935685 4.657583 3.462326 1.091259 6.982469 7.915412 8.255877 8.673067 5.586843 6.322668 6.453429 7.677172 7.784503 8.331466 4.529978 6.689300 4.496535 1.779797 1.774754 0.000000 5.065542 4.984528 5.272236 5.054024 2.162887 3.430461 4.071085 2.702477 4.607707 4.861380 4.898902 6.538927 1.084943 3.886286 2.139395 3.408766 5.771982 6.078405 6.428004 6.960867 7.269590 7.517873 2.458204 5.555174 5.922190 6.862697 7.173539 6.899961 0.000000 6.195357 8.441985 7.440108 7.236335 3.433472 2.160875 4.864772 4.621444 2.713524 4.077002 7.661920 8.503221 3.886540 1.085201 3.405529 2.140186 8.052256 9.033472 7.935375 9.804812 8.813809 9.716802 5.554748 2.491032 4.794747 9.344903 8.791237 8.496972 4.971480 0.000000 2.192736 3.145699 1.011273 2.465003 4.445747 4.992163 2.741846 3.318671 4.582560 3.545516 2.007850 3.283333 5.437670 6.297111 6.619911 6.996977 2.064379 3.346057 2.516939 4.475313 3.903662 4.710048 3.378236 5.391265 3.714728 3.944577 2.995420 4.067185 5.466191 6.908817 0.000000 7.048529 7.409693 7.401253 7.323280 3.412083 3.893788 5.817882 4.612381 5.314620 6.115239 7.239426 8.815535 2.134245 3.392971 1.084218 2.165421 7.749943 8.104753 8.107211 8.764402 8.770338 9.086624 4.754387 5.933633 7.185940 9.239733 9.398006 9.076007 2.464214 4.294605 7.444673 0.000000 7.491693 8.843144 8.285507 8.193138 3.903219 3.412700 6.120462 5.324935 4.621565 5.826980 8.357650 9.622377 3.397552 2.137185 2.166696 1.083956 8.713042 9.386689 8.754887 10.037530 9.457010 10.080394 5.921679 4.788097 6.757930 10.275924 10.067192 9.734975 4.296147 2.470133 8.027531 2.486853 0.000000 5.149854 2.257112 2.719714 4.304633 6.260866 7.364331 5.573484 5.263861 7.558308 6.777110 2.775063 4.956632 6.491832 8.462506 7.693607 8.608619 2.150698 1.078937 3.399517 2.157339 3.876036 3.408115 4.533303 8.527278 7.232815 4.733185 4.985157 6.013277 5.911059 9.338496 3.713452 8.091088 9.575613 0.000000 4.302621 4.827650 2.603815 4.730345 5.562223 5.851597 4.464003 4.870140 5.483255 4.809759 3.959352 5.456978 6.400719 6.887925 7.328562 7.551286 2.157131 3.405264 1.085766 3.860531 2.148054 3.397164 5.043749 6.061207 4.920416 6.041925 4.945279 6.252494 6.532080 7.356776 2.274069 8.093368 8.445401 4.295541 0.000000 7.269406 4.723709 4.606436 6.644012 7.924853 8.912392 7.545509 7.189051 9.178370 8.566040 5.107796 7.278531 7.987053 9.819022 8.972037 9.849157 3.388737 2.139095 3.859039 1.084282 3.389605 2.150095 6.574228 10.052706 9.013716 7.090361 7.115354 8.354323 7.440278 10.640862 5.434203 9.234029 10.691108 2.471824 4.944792 0.000000 6.696180 6.366528 4.542513 6.926843 7.388442 7.713088 6.768874 6.908060 7.564624 7.113940 5.837529 7.626033 7.916719 8.503703 8.665239 8.944234 3.400726 3.881140 2.141947 3.391605 1.084068 2.155435 6.937784 8.070257 7.291265 8.020921 7.085745 8.525444 7.945809 8.956467 4.576550 9.240376 9.696656 4.960054 2.464005 4.291887 0.000000 7.893624 6.342044 5.294773 7.690748 8.413543 9.076481 8.038728 7.872231 9.199957 8.721194 6.284406 8.370656 8.620943 9.853473 9.418783 10.012657 3.885264 3.409137 3.397275 2.155112 2.155516 1.083614 7.567590 9.881233 9.057286 8.456694 7.974476 9.401994 8.348181 10.492242 5.773537 9.771114 10.759771 4.302813 4.292947 2.482921 2.488886 0.000000 2.080364 2.551649 3.250024 1.093735 4.024023 4.993468 2.616545 2.678934 4.922143 3.934627 2.127719 2.159622 4.777624 6.318111 6.117260 6.788514 4.543501 5.109683 5.599391 6.489536 6.880415 7.270583 2.219662 5.917365 4.370882 2.499217 3.066817 2.481205 4.520606 7.121837 3.386657 6.824503 7.860830 4.696532 5.597469 7.100826 7.725358 8.338145 0.000000 C19H17NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 274.2087999999998 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;3;1;2;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nO0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.198,2.2521,.6959;2.0431,1.3701,-1.9525;1.9082,.6123,.2191;.5943,2.5529,-.4595;-2.5974,-.3175,-.5223;-3.4225,-.4194,.64;-1.2389,1.3584,.5804;-1.4997,.5861,-.528;-3.113,.3953,1.7627;-2.0522,1.2609,1.7385;1.5875,1.4316,-.8229;1.3477,3.8423,-.1561;-2.8964,-1.1341,-1.6436;-4.5126,-1.3256,.6365;-3.961,-2.0047,-1.6162;-4.7789,-2.1026,-.4669;2.7644,-.5093,.2429;3.5678,-.8838,-.8414;2.7978,-1.2651,1.4233;4.3882,-2.0047,-.7268;3.6231,-2.3787,1.5221;4.4249,-2.7567,.4452;-.8805,.6337,-1.4144;-3.7347,.3266,2.6491;-1.8122,1.8904,2.5869;1.9863,4.101,-1.0021;1.9695,3.7191,.7336;.6387,4.6526,.0213;-2.2697,-1.0623,-2.5263;-5.1359,-1.3972,1.5219;1.3995,.7981,1.0731;-4.1766,-2.6223,-2.4809;-5.6148,-2.7927,-.4592;3.5415,-.306,-1.7522;2.1715,-.9794,2.2629;5.0064,-2.2887,-1.5711;3.6364,-2.9526,2.4417;5.0679,-3.6257,.5202;-.0503,2.6907,-1.3323; 0.3893552 0.1723412 0.1442346 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= 586 RedAO= T EigKep= 1.10D-06 NBF= 586 NBsUse= 583 1.00D-06 EigRej= 8.58D-07 NBFU= 583 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 604 604 604 604 604 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -939.773118927948 -939.773118928 1 9.357238640749e+02 -5.499154541048e+03 1.967321012324e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774117838 LenY= 3773747566 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= 39. Will process 40 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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. 12036 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 3774873600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 780000000 NMat= 117 IRICut= 292 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 117 NMatS0= 117 NMatT0= 0 NMatD0= 117 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 76.29% of shell-pairs survive, threshold= 0.20 IRatSp=76. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 3.90D-14 1.00D-09 XBig12= 3.10D+02 8.30D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.90D-14 1.00D-09 XBig12= 7.12D+01 1.23D+00. 117 vectors produced by pass 2 Test12= 3.90D-14 1.00D-09 XBig12= 6.48D-01 9.34D-02. 117 vectors produced by pass 3 Test12= 3.90D-14 1.00D-09 XBig12= 2.18D-03 3.93D-03. 117 vectors produced by pass 4 Test12= 3.90D-14 1.00D-09 XBig12= 5.48D-06 1.96D-04. 114 vectors produced by pass 5 Test12= 3.90D-14 1.00D-09 XBig12= 8.13D-09 5.99D-06. 43 vectors produced by pass 6 Test12= 3.90D-14 1.00D-09 XBig12= 9.91D-12 4.03D-07. 3 vectors produced by pass 7 Test12= 3.90D-14 1.00D-09 XBig12= 1.32D-14 1.63D-08. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 745 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 241.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 258.586 18.397 243.690 -7.305 9.646 222.865 358.773 39.747 377.397 -22.521 26.029 408.751 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT80547.600S 2023-05-30T01:03:10.000 -19.17387 -19.10698 -14.36559 -10.28946 -10.25440 -10.24940 -10.23103 -10.19584 -10.19097 -10.18985 -10.18659 -10.18474 -10.18379 -10.18334 -10.18309 -10.18203 -10.18093 -10.18087 -10.18031 -10.18018 -10.17672 -10.17523 -1.09066 -1.05716 -0.95836 -0.88661 -0.85980 -0.83710 -0.79957 -0.78536 -0.75847 -0.75580 -0.74549 -0.72924 -0.67815 -0.65087 -0.63203 -0.62656 -0.61821 -0.60805 -0.57789 -0.56155 -0.55389 -0.52944 -0.52217 -0.51253 -0.49117 -0.47449 -0.46707 -0.46108 -0.45707 -0.45094 -0.44451 -0.43993 -0.43287 -0.42703 -0.42627 -0.42067 -0.41178 -0.40816 -0.39582 -0.38818 -0.37895 -0.37641 -0.37242 -0.36407 -0.35676 -0.35294 -0.34251 -0.32338 -0.32031 -0.29685 -0.27087 -0.26345 -0.24601 -0.23576 -0.22447 -0.05322 -0.03294 -0.02328 -0.02073 -0.00480 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1.38219 1.41351 1.42341 1.46858 1.47259 1.48418 1.48909 1.49012 1.49766 1.50398 1.51259 1.51455 1.51814 1.52345 1.53268 1.54579 1.55118 1.55897 1.56412 1.56462 1.56911 1.56983 1.57511 1.59096 1.59254 1.60068 1.60360 1.61093 1.62883 1.65069 1.65230 1.65644 1.66579 1.66870 1.68263 1.69271 1.69501 1.70894 1.72950 1.73892 1.74004 1.74116 1.75243 1.75750 1.77228 1.77491 1.78193 1.79289 1.80254 1.81757 1.82446 1.83338 1.85126 1.85546 1.86613 1.87910 1.88349 1.89697 1.90275 1.90638 1.91458 1.91716 1.92282 1.93044 1.94302 1.94692 1.94820 1.95861 1.96823 1.96874 1.97184 1.98214 1.99414 2.01050 2.01490 2.02148 2.02481 2.03607 2.04947 2.06562 2.07747 2.08063 2.09917 2.10293 2.11141 2.13559 2.14665 2.16220 2.16784 2.18919 2.19642 2.22152 2.24163 2.25410 2.26879 2.29057 2.31642 2.34028 2.35284 2.36192 2.37906 2.39221 2.39976 2.40353 2.40958 2.41934 2.42459 2.45419 2.45733 2.46608 2.47787 2.48599 2.50522 2.54528 2.55267 2.56822 2.57746 2.59008 2.62394 2.63315 2.64527 2.65124 2.66056 2.67407 2.68471 2.69273 2.69309 2.69616 2.69734 2.71304 2.72013 2.72444 2.73066 2.74475 2.75509 2.75638 2.75983 2.76135 2.76989 2.77178 2.78321 2.78329 2.79753 2.79912 2.80206 2.80982 2.82197 2.83493 2.84317 2.84948 2.85211 2.87843 2.88938 2.90146 2.90451 2.91033 2.91750 2.93106 2.93410 2.93677 2.94197 2.96369 2.98084 3.03066 3.05296 3.05957 3.06743 3.07968 3.08268 3.10462 3.11096 3.16239 3.17925 3.19784 3.21080 3.23653 3.25691 3.31645 3.33729 3.34471 3.35307 3.36823 3.37308 3.38435 3.39165 3.44246 3.45782 3.47022 3.49031 3.52404 3.53485 3.54196 3.56497 3.61106 3.62610 3.64655 3.67566 3.69105 3.74303 3.80377 3.81731 3.89437 3.93010 3.94979 3.99289 4.03305 4.03549 4.04985 4.06004 4.06706 4.14433 4.15262 4.17215 4.19567 4.20905 4.22851 4.28158 4.41872 4.82232 4.83560 4.84627 4.85148 5.05369 5.11996 5.15142 5.29874 5.43559 5.77810 5.86678 23.56122 23.62177 23.79560 23.81227 23.90048 23.91127 23.94441 23.95252 23.95513 23.96390 23.97755 24.00751 24.06583 24.09931 24.11558 24.12090 24.18437 24.19069 24.19414 35.63423 49.96362 50.04001 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 O O N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.030664 -0.268724 0.121627 -0.335751 -0.081454 0.457377 -0.290640 0.028492 0.123881 -0.137395 0.119844 -0.507902 -0.271950 -0.220565 -0.268500 -0.253437 -0.304452 0.716875 -0.207082 -0.522280 -0.282838 -0.081658 0.132581 0.123412 0.128235 0.178119 0.159400 0.162055 0.121879 0.119313 0.265464 0.127389 0.126132 0.166832 0.105317 0.129048 0.126214 0.124867 0.200940 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O O N C C C C C C C C C C C C C C C C C C C -0.030664 -0.268724 0.387091 -0.134811 -0.081454 0.457377 -0.290640 0.161072 0.247294 -0.009160 0.119844 -0.008328 -0.150071 -0.101253 -0.141111 -0.127305 -0.304452 0.883707 -0.101765 -0.393232 -0.156624 0.043209 -0.00000 -3.89870997e-01 -5.24488497e-02 8.97361428e-01 2.58585937e+02 1.83973354e+01 2.43689780e+02 -7.30535402e+00 9.64550938e+00 2.22864591e+02 -3.6436 -2.6993 -1.2674 -0.0003 -0.0002 0.0002 15.6413 22.1176 30.7287 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.6347 22.1155 30.7281 57.1715 71.8712 101.5169 115.7160 146.4220 182.4824 208.2993 216.8137 242.8155 267.5214 289.7385 319.4101 345.5411 350.5704 407.0003 414.7684 426.8431 480.3409 504.2371 517.4947 520.4458 532.8981 542.4217 582.2949 632.2078 640.9893 644.6657 653.7367 675.6394 701.6547 733.2697 745.4398 757.9744 765.4271 768.0564 784.4057 823.8918 843.2124 856.9102 860.9119 883.8565 897.1181 918.4277 925.5586 954.7040 963.6670 977.7841 980.6010 988.4852 995.9926 1003.1609 1012.4277 1045.2210 1047.4705 1059.1213 1101.4699 1117.5326 1146.0022 1149.4530 1172.8912 1185.9795 1191.8387 1205.2316 1212.2602 1238.8608 1239.7313 1266.7737 1279.6200 1298.0014 1336.2213 1342.4968 1358.5630 1363.3159 1386.4715 1396.7031 1409.5673 1414.4772 1471.4132 1474.8021 1489.7074 1498.0938 1500.4121 1527.3132 1545.7011 1569.8592 1614.3846 1634.1991 1641.5881 1642.8972 1667.3072 1748.4436 3040.9607 3054.8839 3114.4048 3126.3037 3150.8640 3155.7394 3160.7082 3164.5187 3165.9683 3174.4501 3176.2581 3187.3556 3190.5733 3191.3358 3191.8958 3239.0785 3585.9342 5.8677 3.9987 4.1484 6.3511 5.5141 5.4164 3.7588 5.0451 3.7706 3.7281 3.0824 1.2606 4.3308 4.3885 5.1541 5.2562 6.1570 3.2996 2.9839 4.8467 2.5322 5.1014 3.5200 5.8149 5.1656 3.7433 5.7738 6.2488 6.3630 1.3459 2.3625 4.1030 2.0569 5.0364 3.5607 1.3790 2.7314 1.9050 4.9682 1.3679 1.2639 3.7760 1.5797 1.6277 3.0161 1.4513 4.6500 3.5800 1.3106 1.3484 1.3402 3.4531 1.2961 1.2868 5.9922 2.3857 2.2741 2.0844 2.2822 1.6051 1.8489 2.1201 1.2399 1.2674 1.1184 1.7323 1.1502 3.7050 2.8187 2.1736 1.7129 1.8804 1.3446 3.7871 1.5170 1.2646 2.1294 3.8669 1.2521 3.7934 2.1521 2.5466 1.0499 1.1344 1.9000 2.1974 3.3856 2.1968 7.0100 4.4835 4.8655 5.3743 5.9484 9.1191 1.0347 1.0850 1.1028 1.1030 1.0882 1.0861 1.0884 1.0883 1.0874 1.0935 1.0924 1.0973 1.0973 1.0943 1.0909 1.0928 1.0763 0.0008 0.0012 0.0023 0.0122 0.0168 0.0329 0.0297 0.0637 0.0740 0.0953 0.0854 0.0438 0.1826 0.2171 0.3098 0.3698 0.4458 0.3220 0.3024 0.5203 0.3442 0.7642 0.5554 0.9280 0.8643 0.6489 1.1535 1.4715 1.5403 0.3296 0.5949 1.1035 0.5966 1.5955 1.1658 0.4668 0.9429 0.6621 1.8011 0.5471 0.5295 1.6336 0.6898 0.7492 1.4302 0.7213 2.3470 1.9225 0.7171 0.7596 0.7593 1.9879 0.7575 0.7630 3.6188 1.5356 1.4701 1.3776 1.6313 1.1811 1.4307 1.6504 1.0050 1.0503 0.9360 1.4826 0.9959 3.3503 2.5525 2.0550 1.6525 1.8665 1.4145 4.0215 1.6496 1.3848 2.4117 4.4444 1.4658 4.4717 2.7453 3.2635 1.3728 1.5000 2.5202 3.0201 4.7658 3.1898 10.7642 7.0546 7.7251 8.5466 9.7427 16.4250 5.6372 5.9661 6.3023 6.3517 6.3652 6.3729 6.4064 6.4214 6.4218 6.4926 6.4933 6.5679 6.5815 6.5665 6.5483 6.7551 8.1544 0.1031 0.5453 0.0239 5.0726 1.5017 0.3801 0.5962 0.8197 0.6937 4.0688 5.9476 0.4774 0.5228 4.7172 2.3753 4.0033 0.9989 0.1774 0.0307 1.9620 21.3363 31.6721 11.7354 1.3709 0.5892 2.4385 0.0927 0.6531 15.5947 47.2847 9.7820 4.3049 45.9408 2.9973 8.5081 31.6852 10.4559 48.4917 0.1987 22.1503 0.3172 0.5813 52.4977 8.5210 3.4215 9.1042 14.4876 2.4580 1.1250 1.7730 0.0736 40.0079 0.0272 0.5951 0.7650 17.6588 8.0203 38.9576 86.7831 5.5052 44.3727 6.6532 4.6947 0.6089 0.5466 164.4784 5.9391 5.2905 110.4316 43.7514 67.1087 5.0287 18.0965 68.9138 6.7592 9.8963 9.3707 0.1258 7.7128 49.5261 82.3268 5.2769 9.5055 9.4618 48.9450 53.3930 47.4556 345.4862 5.5718 62.8879 49.0651 51.1355 79.2266 242.1010 15.4342 6.6778 22.0850 8.3745 9.8250 2.4438 0.6326 7.4436 0.5676 22.9877 20.0767 22.8566 16.3669 5.7024 4.1568 3.7889 49.5277 0.01 -0.09 0.02 -0.03 -0.07 -0.01 0.03 -0.06 -0.00 -0.01 -0.08 0.01 -0.09 0.01 -0.01 -0.10 0.03 -0.02 -0.02 -0.06 0.01 -0.05 -0.04 0.00 -0.06 0.00 -0.00 -0.03 -0.04 0.01 -0.01 -0.07 -0.00 -0.01 -0.08 0.02 -0.13 0.04 -0.03 -0.14 0.09 -0.04 -0.17 0.10 -0.04 -0.18 0.12 -0.05 0.09 -0.01 0.01 0.06 -0.02 -0.02 0.20 0.05 0.04 0.13 0.04 -0.00 0.27 0.10 0.06 0.24 0.10 0.03 -0.04 -0.05 0.01 -0.07 0.02 -0.01 -0.00 -0.06 0.02 -0.02 -0.07 0.01 0.00 -0.09 0.01 -0.01 -0.09 0.03 -0.12 0.03 -0.02 -0.15 0.10 -0.04 0.04 -0.06 0.01 -0.20 0.12 -0.05 -0.21 0.16 -0.06 -0.02 -0.06 -0.04 0.22 0.05 0.06 0.11 0.03 -0.02 0.35 0.15 0.08 0.29 0.14 0.05 -0.02 -0.08 0.02 0.01 -0.03 -0.01 0.09 0.04 0.02 0.00 -0.03 -0.01 -0.00 -0.03 -0.01 -0.01 -0.03 0.03 -0.05 0.04 0.01 -0.01 -0.01 -0.00 0.01 -0.06 0.03 -0.07 0.08 -0.02 -0.05 0.06 -0.02 0.03 -0.00 0.00 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Gaussian 16 30-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C19H17NO2)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 274.2087999999998 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oldchk=/home/apulgar/almacen/pesticidas/unknown_herbicides/naproanilide/gaussia #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 naproanilide 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 34 35 36 37 38 39 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 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8.255877 8.673067 5.586843 6.322668 6.453429 7.677172 7.784503 8.331466 4.529978 6.689300 4.496535 1.779797 1.774754 0.000000 5.065542 4.984528 5.272236 5.054024 2.162887 3.430461 4.071085 2.702477 4.607707 4.861380 4.898902 6.538927 1.084943 3.886286 2.139395 3.408766 5.771982 6.078405 6.428004 6.960867 7.269590 7.517873 2.458204 5.555174 5.922190 6.862697 7.173539 6.899961 0.000000 6.195357 8.441985 7.440108 7.236335 3.433472 2.160875 4.864772 4.621444 2.713524 4.077002 7.661920 8.503221 3.886540 1.085201 3.405529 2.140186 8.052256 9.033472 7.935375 9.804812 8.813809 9.716802 5.554748 2.491032 4.794747 9.344903 8.791237 8.496972 4.971480 0.000000 2.192736 3.145699 1.011273 2.465003 4.445747 4.992163 2.741846 3.318671 4.582560 3.545516 2.007850 3.283333 5.437670 6.297111 6.619911 6.996977 2.064379 3.346057 2.516939 4.475313 3.903662 4.710048 3.378236 5.391265 3.714728 3.944577 2.995420 4.067185 5.466191 6.908817 0.000000 7.048529 7.409693 7.401253 7.323280 3.412083 3.893788 5.817882 4.612381 5.314620 6.115239 7.239426 8.815535 2.134245 3.392971 1.084218 2.165421 7.749943 8.104753 8.107211 8.764402 8.770338 9.086624 4.754387 5.933633 7.185940 9.239733 9.398006 9.076007 2.464214 4.294605 7.444673 0.000000 7.491693 8.843144 8.285507 8.193138 3.903219 3.412700 6.120462 5.324935 4.621565 5.826980 8.357650 9.622377 3.397552 2.137185 2.166696 1.083956 8.713042 9.386689 8.754887 10.037530 9.457010 10.080394 5.921679 4.788097 6.757930 10.275924 10.067192 9.734975 4.296147 2.470133 8.027531 2.486853 0.000000 5.149854 2.257112 2.719714 4.304633 6.260866 7.364331 5.573484 5.263861 7.558308 6.777110 2.775063 4.956632 6.491832 8.462506 7.693607 8.608619 2.150698 1.078937 3.399517 2.157339 3.876036 3.408115 4.533303 8.527278 7.232815 4.733185 4.985157 6.013277 5.911059 9.338496 3.713452 8.091088 9.575613 0.000000 4.302621 4.827650 2.603815 4.730345 5.562223 5.851597 4.464003 4.870140 5.483255 4.809759 3.959352 5.456978 6.400719 6.887925 7.328562 7.551286 2.157131 3.405264 1.085766 3.860531 2.148054 3.397164 5.043749 6.061207 4.920416 6.041925 4.945279 6.252494 6.532080 7.356776 2.274069 8.093368 8.445401 4.295541 0.000000 7.269406 4.723709 4.606436 6.644012 7.924853 8.912392 7.545509 7.189051 9.178370 8.566040 5.107796 7.278531 7.987053 9.819022 8.972037 9.849157 3.388737 2.139095 3.859039 1.084282 3.389605 2.150095 6.574228 10.052706 9.013716 7.090361 7.115354 8.354323 7.440278 10.640862 5.434203 9.234029 10.691108 2.471824 4.944792 0.000000 6.696180 6.366528 4.542513 6.926843 7.388442 7.713088 6.768874 6.908060 7.564624 7.113940 5.837529 7.626033 7.916719 8.503703 8.665239 8.944234 3.400726 3.881140 2.141947 3.391605 1.084068 2.155435 6.937784 8.070257 7.291265 8.020921 7.085745 8.525444 7.945809 8.956467 4.576550 9.240376 9.696656 4.960054 2.464005 4.291887 0.000000 7.893624 6.342044 5.294773 7.690748 8.413543 9.076481 8.038728 7.872231 9.199957 8.721194 6.284406 8.370656 8.620943 9.853473 9.418783 10.012657 3.885264 3.409137 3.397275 2.155112 2.155516 1.083614 7.567590 9.881233 9.057286 8.456694 7.974476 9.401994 8.348181 10.492242 5.773537 9.771114 10.759771 4.302813 4.292947 2.482921 2.488886 0.000000 2.080364 2.551649 3.250024 1.093735 4.024023 4.993468 2.616545 2.678934 4.922143 3.934627 2.127719 2.159622 4.777624 6.318111 6.117260 6.788514 4.543501 5.109683 5.599391 6.489536 6.880415 7.270583 2.219662 5.917365 4.370882 2.499217 3.066817 2.481205 4.520606 7.121837 3.386657 6.824503 7.860830 4.696532 5.597469 7.100826 7.725358 8.338145 0.000000 C19H17NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 274.2087999999998 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;3;1;2;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nO0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.198,2.2521,.6959;2.0431,1.3701,-1.9525;1.9082,.6123,.2191;.5943,2.5529,-.4595;-2.5974,-.3175,-.5223;-3.4225,-.4194,.64;-1.2389,1.3584,.5804;-1.4997,.5861,-.528;-3.113,.3953,1.7627;-2.0522,1.2609,1.7385;1.5875,1.4316,-.8229;1.3477,3.8423,-.1561;-2.8964,-1.1341,-1.6436;-4.5126,-1.3256,.6365;-3.961,-2.0047,-1.6162;-4.7789,-2.1026,-.4669;2.7644,-.5093,.2429;3.5678,-.8838,-.8414;2.7978,-1.2651,1.4233;4.3882,-2.0047,-.7268;3.6231,-2.3787,1.5221;4.4249,-2.7567,.4452;-.8805,.6337,-1.4144;-3.7347,.3266,2.6491;-1.8122,1.8904,2.5869;1.9863,4.101,-1.0021;1.9695,3.7191,.7336;.6387,4.6526,.0213;-2.2697,-1.0623,-2.5263;-5.1359,-1.3972,1.5219;1.3995,.7981,1.0731;-4.1766,-2.6223,-2.4809;-5.6148,-2.7927,-.4592;3.5415,-.306,-1.7522;2.1715,-.9794,2.2629;5.0064,-2.2887,-1.5711;3.6364,-2.9526,2.4417;5.0679,-3.6257,.5202;-.0503,2.6907,-1.3323; 0.3893552 0.1723412 0.1442346 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= 586 RedAO= T EigKep= 1.10D-06 NBF= 586 NBsUse= 583 1.00D-06 EigRej= 8.58D-07 NBFU= 583 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 604 604 604 604 604 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -939.773118927919 -939.773118928 1 9.357238653185e+02 -5.499154541455e+03 1.967321011486e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774117838 LenY= 3773747566 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. PT675.900S 2023-05-30T01:03:58.000 -19.17387 -19.10698 -14.36559 -10.28946 -10.25440 -10.24940 -10.23103 -10.19584 -10.19097 -10.18985 -10.18659 -10.18474 -10.18379 -10.18334 -10.18309 -10.18203 -10.18093 -10.18087 -10.18031 -10.18018 -10.17672 -10.17523 -1.09066 -1.05716 -0.95836 -0.88661 -0.85980 -0.83710 -0.79957 -0.78536 -0.75847 -0.75580 -0.74549 -0.72924 -0.67815 -0.65087 -0.63203 -0.62656 -0.61821 -0.60805 -0.57789 -0.56155 -0.55389 -0.52944 -0.52217 -0.51253 -0.49117 -0.47449 -0.46707 -0.46108 -0.45707 -0.45094 -0.44451 -0.43993 -0.43287 -0.42703 -0.42627 -0.42067 -0.41178 -0.40816 -0.39582 -0.38818 -0.37895 -0.37641 -0.37242 -0.36407 -0.35676 -0.35294 -0.34251 -0.32338 -0.32031 -0.29685 -0.27087 -0.26345 -0.24601 -0.23576 -0.22447 -0.05322 -0.03294 -0.02328 -0.02073 -0.00480 0.00121 0.00578 0.00941 0.01014 0.01810 0.02217 0.02454 0.03183 0.03250 0.03764 0.04432 0.04683 0.05133 0.05232 0.05315 0.06116 0.06489 0.06747 0.07220 0.07477 0.07711 0.07901 0.08274 0.08832 0.09170 0.09411 0.09959 0.10197 0.10413 0.10653 0.11286 0.11581 0.12123 0.12699 0.12973 0.13053 0.13424 0.13547 0.13967 0.14331 0.14401 0.14615 0.15540 0.15832 0.16050 0.16531 0.16672 0.17026 0.17155 0.17465 0.17748 0.17799 0.18165 0.18455 0.18801 0.19103 0.19206 0.19538 0.19691 0.19950 0.20098 0.20294 0.20476 0.20689 0.20797 0.21180 0.21700 0.22043 0.22215 0.22293 0.22606 0.22793 0.23122 0.23452 0.23804 0.23879 0.24111 0.24407 0.24760 0.25104 0.25308 0.25607 0.25865 0.26492 0.26730 0.26944 0.27826 0.27980 0.28248 0.28509 0.28809 0.29140 0.29193 0.29714 0.29869 0.30352 0.30706 0.30849 0.31208 0.31462 0.32246 0.32305 0.32783 0.33225 0.33622 0.33942 0.34696 0.34964 0.35195 0.35933 0.36617 0.36736 0.37292 0.38356 0.39231 0.39960 0.40432 0.40656 0.42153 0.42907 0.45299 0.45814 0.46730 0.47483 0.48019 0.49010 0.49426 0.50076 0.50706 0.51883 0.52481 0.52755 0.53186 0.53813 0.53958 0.54118 0.54641 0.54821 0.55003 0.55591 0.55775 0.56513 0.57080 0.57673 0.57840 0.58150 0.58917 0.59044 0.59868 0.60545 0.61153 0.61301 0.62058 0.62718 0.63240 0.63708 0.64223 0.65222 0.65594 0.65934 0.66900 0.67662 0.67918 0.68637 0.69222 0.69746 0.69991 0.70142 0.70780 0.70991 0.71347 0.71835 0.71880 0.72471 0.73248 0.73831 0.73972 0.74654 0.74762 0.74905 0.76320 0.76546 0.77087 0.77683 0.79083 0.79717 0.81229 0.82093 0.82204 0.83025 0.83712 0.84156 0.84590 0.85568 0.85897 0.86420 0.86971 0.87810 0.88839 0.89799 0.90741 0.91388 0.91910 0.92159 0.92666 0.92925 0.94078 0.94348 0.95044 0.97160 0.97880 0.99172 0.99475 1.00617 1.01147 1.02264 1.02648 1.03692 1.04183 1.04693 1.05252 1.05888 1.07126 1.07706 1.07759 1.09069 1.10110 1.10562 1.11576 1.11948 1.13047 1.13683 1.13810 1.14298 1.15239 1.16183 1.18804 1.20373 1.21648 1.23801 1.24850 1.27937 1.28007 1.31999 1.32363 1.32922 1.33656 1.33866 1.34807 1.35546 1.38219 1.41351 1.42341 1.46858 1.47259 1.48418 1.48909 1.49012 1.49766 1.50398 1.51259 1.51455 1.51814 1.52345 1.53268 1.54579 1.55118 1.55897 1.56412 1.56462 1.56911 1.56983 1.57511 1.59096 1.59254 1.60068 1.60360 1.61093 1.62883 1.65069 1.65230 1.65644 1.66579 1.66870 1.68263 1.69271 1.69501 1.70894 1.72950 1.73892 1.74004 1.74116 1.75243 1.75750 1.77228 1.77491 1.78193 1.79289 1.80254 1.81757 1.82446 1.83338 1.85126 1.85546 1.86613 1.87910 1.88349 1.89697 1.90275 1.90638 1.91458 1.91716 1.92282 1.93044 1.94302 1.94692 1.94820 1.95861 1.96823 1.96874 1.97184 1.98214 1.99414 2.01050 2.01490 2.02148 2.02481 2.03607 2.04947 2.06562 2.07747 2.08063 2.09917 2.10293 2.11141 2.13559 2.14665 2.16220 2.16784 2.18919 2.19642 2.22152 2.24163 2.25410 2.26879 2.29057 2.31642 2.34028 2.35284 2.36192 2.37906 2.39221 2.39976 2.40353 2.40958 2.41934 2.42459 2.45419 2.45733 2.46608 2.47787 2.48599 2.50522 2.54528 2.55267 2.56822 2.57746 2.59008 2.62394 2.63315 2.64527 2.65124 2.66056 2.67407 2.68471 2.69273 2.69309 2.69616 2.69734 2.71304 2.72013 2.72444 2.73066 2.74475 2.75509 2.75638 2.75983 2.76135 2.76989 2.77178 2.78321 2.78329 2.79753 2.79912 2.80206 2.80982 2.82197 2.83493 2.84317 2.84948 2.85211 2.87843 2.88938 2.90146 2.90451 2.91033 2.91750 2.93106 2.93410 2.93677 2.94197 2.96369 2.98084 3.03066 3.05297 3.05957 3.06743 3.07968 3.08268 3.10462 3.11096 3.16239 3.17925 3.19784 3.21080 3.23653 3.25691 3.31645 3.33729 3.34471 3.35307 3.36823 3.37308 3.38435 3.39165 3.44246 3.45782 3.47022 3.49031 3.52404 3.53485 3.54196 3.56497 3.61106 3.62610 3.64655 3.67566 3.69105 3.74303 3.80377 3.81731 3.89437 3.93010 3.94979 3.99289 4.03305 4.03549 4.04985 4.06004 4.06706 4.14433 4.15262 4.17215 4.19567 4.20905 4.22851 4.28158 4.41872 4.82232 4.83560 4.84627 4.85148 5.05369 5.11996 5.15142 5.29874 5.43559 5.77810 5.86678 23.56122 23.62177 23.79560 23.81227 23.90048 23.91127 23.94441 23.95252 23.95513 23.96390 23.97755 24.00751 24.06583 24.09931 24.11558 24.12090 24.18437 24.19069 24.19414 35.63423 49.96362 50.04001 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 O O N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.030664 -0.268724 0.121627 -0.335751 -0.081454 0.457377 -0.290640 0.028492 0.123881 -0.137395 0.119844 -0.507902 -0.271950 -0.220566 -0.268500 -0.253437 -0.304452 0.716875 -0.207082 -0.522280 -0.282838 -0.081659 0.132581 0.123412 0.128235 0.178119 0.159400 0.162055 0.121879 0.119313 0.265464 0.127389 0.126132 0.166832 0.105317 0.129048 0.126214 0.124867 0.200940 -0.00000 -0.9910 -0.1333 2.2809 2.4904 -127.5322 -123.3631 -126.0824 0.2071 1.6841 2.7591 -1.8730 2.2961 -0.4231 0.2071 1.6841 2.7591 -12.5137 35.8556 18.2451 19.6172 -52.0321 13.1259 -15.3896 -11.1452 -3.9367 -3.0916 -7103.0346 -2613.6282 -1119.1731 57.1366 -179.4229 7.7274 -30.6486 -1.1099 37.9714 -1480.4421 -1322.9675 -621.2186 48.6354 48.0800 -22.7676 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS19 APULGAR 2023-05-30T00:00:00.000 0 Wavefunction naproanilide CONF30 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-939.7731189 RMSD=5.771e-09 Dipole=0.3814088,0.0257473,0.9021456 Quadrupole=-1.3669161,1.8185242,-0.4516081,0.2210067,-1.2644263,-1.9844568 PG=C01 [X(C19H17N1O2)] 0 0.1619834082 -2.2775488185 0.644363952 0 -2.0500860215 -1.3126780488 -1.9995471625 0 -1.933264594 -0.6164103182 0.1935931825 0 -0.6203145849 -2.5426504536 -0.5265675398 0 2.5828343858 0.3152104735 -0.4785998678 0 3.3971496623 0.3812173588 0.6939406596 0 1.2074073284 -1.3852432516 0.5638130606 0 1.4818063224 -0.5834104985 -0.5200232455 0 3.0736568858 -0.4632744938 1.7903412364 0 2.0098215347 -1.3235370951 1.731840349 0 -1.6056710873 -1.4076533973 -0.8678460837 0 -1.381527584 -3.8369165559 -0.2665372027 0 2.8957794955 1.1615409733 -1.5737121069 0 4.4906910776 1.2826345559 0.7260988483 0 3.9634102878 2.0267169529 -1.5118731465 0 4.770532777 2.089105137 -0.3524618338 0 -2.7852828726 0.5075456414 0.2405510252 0 -3.5767948214 0.9155261493 -0.8404183248 0 -2.8271363384 1.2302416383 1.4412823151 0 -4.3939341631 2.0361798894 -0.7023096153 0 -3.6490963946 2.3440158834 1.5633298283 0 -4.4390309059 2.7552555673 0.4899231277 0 0.8709487523 -0.6036638271 -1.4132280256 0 3.68707193 -0.4218973302 2.6842241769 0 1.7592479622 -1.975475126 2.5599754288 0 -2.0129786934 -4.0693177404 -1.1254235547 0 -2.0114422537 -3.7361622127 0.6202789467 0 -0.6774117326 -4.6548402889 -0.1050798932 0 2.2772974994 1.1170465584 -2.4639935098 0 5.1056559533 1.3269441949 1.6191361203 0 -1.4334387574 -0.8281546566 1.0468285325 0 4.1897159939 2.6673725211 -2.3567839036 0 5.6089520071 2.7752490092 -0.3175269091 0 -3.5438966686 0.3632940841 -1.7667349983 0 -2.2101175844 0.9185585771 2.278556725 0 -5.0028797276 2.3461593257 -1.5441913269 0 -3.669061819 2.8919894311 2.4984927489 0 -5.0793854682 3.6244493325 0.5830175187 0 0.032160169 -2.6586718907 -1.3966668655 Gaussian 16 30-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C19H17NO2)] 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 0 0 0 0 0 0 274.2087999999998 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;3;1;2;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nO0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.162,-2.2775,.6444;-2.0501,-1.3127,-1.9995;-1.9333,-.6164,.1936;-.6203,-2.5427,-.5266;2.5828,.3152,-.4786;3.3971,.3812,.6939;1.2074,-1.3852,.5638;1.4818,-.5834,-.52;3.0737,-.4633,1.7903;2.0098,-1.3235,1.7318;-1.6057,-1.4077,-.8678;-1.3815,-3.8369,-.2665;2.8958,1.1615,-1.5737;4.4907,1.2826,.7261;3.9634,2.0267,-1.5119;4.7705,2.0891,-.3525;-2.7853,.5075,.2406;-3.5768,.9155,-.8404;-2.8271,1.2302,1.4413;-4.3939,2.0362,-.7023;-3.6491,2.344,1.5633;-4.439,2.7553,.4899;.8709,-.6037,-1.4132;3.6871,-.4219,2.6842;1.7592,-1.9755,2.56;-2.013,-4.0693,-1.1254;-2.0114,-3.7362,.6203;-.6774,-4.6548,-.1051;2.2773,1.117,-2.464;5.1057,1.3269,1.6191;-1.4334,-.8282,1.0468;4.1897,2.6674,-2.3568;5.609,2.7752,-.3175;-3.5439,.3633,-1.7667;-2.2101,.9186,2.2786;-5.0029,2.3462,-1.5442;-3.6691,2.892,2.4985;-5.0794,3.6244,.583;.0322,-2.6587,-1.3967; oldchk=/home/apulgar/almacen/pesticidas/unknown_herbicides/naproanilide/gaussia #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 naproanilide 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 34 35 36 37 38 39 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 608 A 586 A 586 928 608 77 77 1656.3729533144 39 39 39 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 -0.0364075924 0.000000 3.579734 0.000000 2.711575 2.303975 0.000000 1.432951 2.393062 2.439850 0.000000 3.720748 5.140744 4.659926 4.292998 0.000000 4.187815 6.308449 5.446001 5.116509 1.429097 0.000000 1.376811 4.145762 3.254533 2.422620 2.422802 2.816432 0.000000 2.442915 3.898087 3.488989 2.873600 1.421794 2.464296 1.375839 0.000000 3.617001 6.429423 5.257596 4.830869 2.448477 1.421235 2.416047 2.808239 0.000000 2.346753 5.514184 4.291172 3.674814 2.810673 2.430659 1.418437 2.428472 1.369387 0.000000 2.483566 1.219538 1.363832 1.541304 4.545696 5.537820 3.156511 3.214479 5.463874 4.453901 0.000000 2.375667 3.134019 3.299666 1.523872 5.744675 6.446001 3.660979 4.341456 5.954904 4.670315 2.512595 0.000000 4.921467 5.546592 5.440969 5.213489 1.418972 2.450005 3.729038 2.480814 3.740123 4.229328 5.230876 6.707357 0.000000 5.605292 7.546294 6.719906 6.505717 2.455020 1.417540 4.233658 3.753443 2.487729 3.736089 6.851565 7.853539 2.801346 0.000000 6.134078 6.895761 6.683226 6.546792 2.429588 2.809615 4.852370 3.735624 4.230406 5.055926 6.574522 8.031278 1.375569 2.416651 0.000000 6.426512 7.797811 7.249751 7.109480 2.819333 2.428584 5.060288 4.241007 3.739737 4.859215 7.290330 8.542421 2.422092 1.375500 1.414063 0.000000 4.075070 2.978551 1.411176 3.818279 5.419488 6.200322 4.430431 4.469531 6.137713 5.345076 2.507592 4.593693 5.999477 7.333234 7.136087 7.742309 0.000000 5.136027 2.939271 2.473298 4.560511 6.199381 7.160701 5.491265 5.285727 7.283577 6.545243 3.046842 5.266332 6.518624 8.226365 7.651163 8.443534 1.400512 0.000000 4.677019 4.348512 2.401220 4.793455 5.813004 6.326223 4.887561 5.069817 6.148919 5.477442 3.712485 5.539181 6.468901 7.352879 7.447619 7.853645 1.402069 2.422229 0.000000 6.417022 4.288508 3.727435 5.936057 7.189373 8.086371 6.684626 6.435822 8.259873 7.630260 4.434163 6.614964 7.393528 9.030213 8.396469 9.171295 2.411113 1.393792 2.774775 0.000000 6.060337 5.349985 3.685699 6.117246 6.864582 7.366003 6.204195 6.263892 7.288884 6.745568 4.915407 6.833316 7.353549 8.251280 8.216314 8.638599 2.422507 2.797108 1.389607 2.404718 0.000000 6.820726 5.334098 4.211271 6.609361 7.496562 8.190446 7.002246 6.871899 8.275899 7.730886 5.215484 7.305976 7.784469 9.053415 8.668274 9.271970 2.801655 2.428552 2.414323 1.393026 1.394746 0.000000 2.745580 3.062502 3.231973 2.601865 2.156018 3.433925 2.152385 1.082299 3.890307 3.421506 2.660355 4.103958 2.691030 4.608403 4.061028 4.856232 4.163869 4.734815 5.018692 5.932383 6.162753 6.565075 0.000000 4.475569 7.459637 6.150550 5.775842 3.430178 2.165705 3.401899 3.893133 1.084904 2.129121 6.449965 6.786755 4.611230 2.717625 4.866139 4.086622 6.980457 8.183860 6.834426 9.100188 7.919978 8.996822 4.975209 0.000000 2.512383 5.978258 4.591456 3.938369 3.893389 3.423274 2.153501 3.391343 2.146336 1.083337 4.836844 4.617208 5.312245 4.630244 6.120116 5.837032 5.674318 6.956574 5.706401 8.037259 6.992960 8.067440 4.296195 2.479021 0.000000 3.327618 2.892150 3.697124 2.151477 6.384667 7.237875 4.519808 4.973086 6.883247 5.646786 2.704940 1.091067 7.187402 8.623761 8.545654 9.194546 4.838390 5.232152 5.944423 6.566969 7.144027 7.420908 4.517812 7.765801 5.674155 0.000000 2.617616 3.569070 3.149766 2.162166 6.223225 6.797875 3.986352 4.841789 6.159470 4.819429 2.793048 1.092422 7.271995 8.214454 8.570631 8.993061 4.330367 5.120759 5.099468 6.383216 6.367089 6.931716 4.717613 6.907770 4.591356 1.777209 0.000000 2.630164 4.079619 4.239727 2.154590 5.955680 6.527048 3.832783 4.627196 5.935685 4.657583 3.462326 1.091259 6.982469 7.915412 8.255877 8.673067 5.586843 6.322668 6.453429 7.677172 7.784503 8.331466 4.529978 6.689300 4.496535 1.779797 1.774754 0.000000 5.065542 4.984528 5.272236 5.054024 2.162887 3.430461 4.071085 2.702477 4.607707 4.861380 4.898902 6.538927 1.084943 3.886286 2.139395 3.408766 5.771982 6.078405 6.428004 6.960867 7.269590 7.517873 2.458204 5.555174 5.922190 6.862697 7.173539 6.899961 0.000000 6.195357 8.441985 7.440108 7.236335 3.433472 2.160875 4.864772 4.621444 2.713524 4.077002 7.661920 8.503221 3.886540 1.085201 3.405529 2.140186 8.052256 9.033472 7.935375 9.804812 8.813809 9.716802 5.554748 2.491032 4.794747 9.344903 8.791237 8.496972 4.971480 0.000000 2.192736 3.145699 1.011273 2.465003 4.445747 4.992163 2.741846 3.318671 4.582560 3.545516 2.007850 3.283333 5.437670 6.297111 6.619911 6.996977 2.064379 3.346057 2.516939 4.475313 3.903662 4.710048 3.378236 5.391265 3.714728 3.944577 2.995420 4.067185 5.466191 6.908817 0.000000 7.048529 7.409693 7.401253 7.323280 3.412083 3.893788 5.817882 4.612381 5.314620 6.115239 7.239426 8.815535 2.134245 3.392971 1.084218 2.165421 7.749943 8.104753 8.107211 8.764402 8.770338 9.086624 4.754387 5.933633 7.185940 9.239733 9.398006 9.076007 2.464214 4.294605 7.444673 0.000000 7.491693 8.843144 8.285507 8.193138 3.903219 3.412700 6.120462 5.324935 4.621565 5.826980 8.357650 9.622377 3.397552 2.137185 2.166696 1.083956 8.713042 9.386689 8.754887 10.037530 9.457010 10.080394 5.921679 4.788097 6.757930 10.275924 10.067192 9.734975 4.296147 2.470133 8.027531 2.486853 0.000000 5.149854 2.257112 2.719714 4.304633 6.260866 7.364331 5.573484 5.263861 7.558308 6.777110 2.775063 4.956632 6.491832 8.462506 7.693607 8.608619 2.150698 1.078937 3.399517 2.157339 3.876036 3.408115 4.533303 8.527278 7.232815 4.733185 4.985157 6.013277 5.911059 9.338496 3.713452 8.091088 9.575613 0.000000 4.302621 4.827650 2.603815 4.730345 5.562223 5.851597 4.464003 4.870140 5.483255 4.809759 3.959352 5.456978 6.400719 6.887925 7.328562 7.551286 2.157131 3.405264 1.085766 3.860531 2.148054 3.397164 5.043749 6.061207 4.920416 6.041925 4.945279 6.252494 6.532080 7.356776 2.274069 8.093368 8.445401 4.295541 0.000000 7.269406 4.723709 4.606436 6.644012 7.924853 8.912392 7.545509 7.189051 9.178370 8.566040 5.107796 7.278531 7.987053 9.819022 8.972037 9.849157 3.388737 2.139095 3.859039 1.084282 3.389605 2.150095 6.574228 10.052706 9.013716 7.090361 7.115354 8.354323 7.440278 10.640862 5.434203 9.234029 10.691108 2.471824 4.944792 0.000000 6.696180 6.366528 4.542513 6.926843 7.388442 7.713088 6.768874 6.908060 7.564624 7.113940 5.837529 7.626033 7.916719 8.503703 8.665239 8.944234 3.400726 3.881140 2.141947 3.391605 1.084068 2.155435 6.937784 8.070257 7.291265 8.020921 7.085745 8.525444 7.945809 8.956467 4.576550 9.240376 9.696656 4.960054 2.464005 4.291887 0.000000 7.893624 6.342044 5.294773 7.690748 8.413543 9.076481 8.038728 7.872231 9.199957 8.721194 6.284406 8.370656 8.620943 9.853473 9.418783 10.012657 3.885264 3.409137 3.397275 2.155112 2.155516 1.083614 7.567590 9.881233 9.057286 8.456694 7.974476 9.401994 8.348181 10.492242 5.773537 9.771114 10.759771 4.302813 4.292947 2.482921 2.488886 0.000000 2.080364 2.551649 3.250024 1.093735 4.024023 4.993468 2.616545 2.678934 4.922143 3.934627 2.127719 2.159622 4.777624 6.318111 6.117260 6.788514 4.543501 5.109683 5.599391 6.489536 6.880415 7.270583 2.219662 5.917365 4.370882 2.499217 3.066817 2.481205 4.520606 7.121837 3.386657 6.824503 7.860830 4.696532 5.597469 7.100826 7.725358 8.338145 0.000000 C19H17NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 274.2087999999998 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;3;1;2;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nO0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.198,2.2521,.6959;2.0431,1.3701,-1.9525;1.9082,.6123,.2191;.5943,2.5529,-.4595;-2.5974,-.3175,-.5223;-3.4225,-.4194,.64;-1.2389,1.3584,.5804;-1.4997,.5861,-.528;-3.113,.3953,1.7627;-2.0522,1.2609,1.7385;1.5875,1.4316,-.8229;1.3477,3.8423,-.1561;-2.8964,-1.1341,-1.6436;-4.5126,-1.3256,.6365;-3.961,-2.0047,-1.6162;-4.7789,-2.1026,-.4669;2.7644,-.5093,.2429;3.5678,-.8838,-.8414;2.7978,-1.2651,1.4233;4.3882,-2.0047,-.7268;3.6231,-2.3787,1.5221;4.4249,-2.7567,.4452;-.8805,.6337,-1.4144;-3.7347,.3266,2.6491;-1.8122,1.8904,2.5869;1.9863,4.101,-1.0021;1.9695,3.7191,.7336;.6387,4.6526,.0213;-2.2697,-1.0623,-2.5263;-5.1359,-1.3972,1.5219;1.3995,.7981,1.0731;-4.1766,-2.6223,-2.4809;-5.6148,-2.7927,-.4592;3.5415,-.306,-1.7522;2.1715,-.9794,2.2629;5.0064,-2.2887,-1.5711;3.6364,-2.9526,2.4417;5.0679,-3.6257,.5202;-.0503,2.6907,-1.3323; 0.3893552 0.1723412 0.1442346 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= 586 RedAO= T EigKep= 1.10D-06 NBF= 586 NBsUse= 583 1.00D-06 EigRej= 8.58D-07 NBFU= 583 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 604 604 604 604 604 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -939.773118927917 -939.773118928 1 9.357238653185e+02 -5.499154541455e+03 1.967321011486e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774117838 LenY= 3773747566 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.1417 299.35 0.0298 0.000 75 78 0.18691 75 80 0.15828 77 78 0.62733 77 80 -0.17279 -939.620913837 2 Singlet-A 4.4579 278.12 0.0080 0.000 75 78 0.39098 76 78 0.40502 77 78 -0.24253 77 79 0.15716 77 80 -0.30004 3 Singlet-A 4.5170 274.48 0.0085 0.000 75 78 -0.28465 76 78 0.57579 77 78 0.12972 77 79 -0.10974 77 80 0.22298 4 Singlet-A 4.6480 266.75 0.0254 0.000 73 79 -0.13442 75 79 0.12484 77 79 0.63406 77 80 0.20152 5 Singlet-A 4.9218 251.91 0.0092 0.000 74 79 -0.34157 76 81 0.48319 77 81 -0.33582 6 Singlet-A 5.0157 247.19 0.1569 0.000 73 78 0.20568 73 79 0.36022 75 78 -0.14635 75 79 -0.33206 76 79 -0.30170 76 81 -0.10033 77 79 0.20231 7 Singlet-A 5.1178 242.26 0.1697 0.000 73 79 0.19422 75 79 -0.19920 76 79 0.51333 76 81 -0.12674 77 81 -0.32072 8 Singlet-A 5.1316 241.61 0.0589 0.000 73 79 0.11585 74 79 -0.12485 75 79 -0.14418 76 79 0.27336 76 81 0.28459 77 80 0.11173 77 81 0.51847 9 Singlet-A 5.2850 234.59 0.0948 0.000 73 78 0.40463 73 79 -0.12913 74 78 -0.39971 75 78 -0.20558 75 79 0.13027 75 80 0.10927 76 79 0.13129 76 80 0.10954 77 80 -0.19098 10 Singlet-A 5.2964 234.09 0.0375 0.000 74 78 0.25431 76 80 0.61262 77 80 -0.14395 77 82 0.12100 PT38576.500S 2023-05-30T01:46:45.000 -19.17387 -19.10698 -14.36559 -10.28946 -10.25440 -10.24940 -10.23103 -10.19584 -10.19097 -10.18985 -10.18659 -10.18474 -10.18379 -10.18334 -10.18309 -10.18203 -10.18093 -10.18087 -10.18031 -10.18018 -10.17672 -10.17523 -1.09066 -1.05716 -0.95836 -0.88661 -0.85980 -0.83710 -0.79957 -0.78536 -0.75847 -0.75580 -0.74549 -0.72924 -0.67815 -0.65087 -0.63203 -0.62656 -0.61821 -0.60805 -0.57789 -0.56155 -0.55389 -0.52944 -0.52217 -0.51253 -0.49117 -0.47449 -0.46707 -0.46108 -0.45707 -0.45094 -0.44451 -0.43993 -0.43287 -0.42703 -0.42627 -0.42067 -0.41178 -0.40816 -0.39582 -0.38818 -0.37895 -0.37641 -0.37242 -0.36407 -0.35676 -0.35294 -0.34251 -0.32338 -0.32031 -0.29685 -0.27087 -0.26345 -0.24601 -0.23576 -0.22447 -0.05322 -0.03294 -0.02328 -0.02073 -0.00480 0.00121 0.00578 0.00941 0.01014 0.01810 0.02217 0.02454 0.03183 0.03250 0.03764 0.04432 0.04683 0.05133 0.05232 0.05315 0.06116 0.06489 0.06747 0.07220 0.07477 0.07711 0.07901 0.08274 0.08832 0.09170 0.09411 0.09959 0.10197 0.10413 0.10653 0.11286 0.11581 0.12123 0.12699 0.12973 0.13053 0.13424 0.13547 0.13967 0.14331 0.14401 0.14615 0.15540 0.15832 0.16050 0.16531 0.16672 0.17026 0.17155 0.17465 0.17748 0.17799 0.18165 0.18455 0.18801 0.19103 0.19206 0.19538 0.19691 0.19950 0.20098 0.20294 0.20476 0.20689 0.20797 0.21180 0.21700 0.22043 0.22215 0.22293 0.22606 0.22793 0.23122 0.23452 0.23804 0.23879 0.24111 0.24407 0.24760 0.25104 0.25308 0.25607 0.25865 0.26492 0.26730 0.26944 0.27826 0.27980 0.28248 0.28509 0.28809 0.29140 0.29193 0.29714 0.29869 0.30352 0.30706 0.30849 0.31208 0.31462 0.32246 0.32305 0.32783 0.33225 0.33622 0.33942 0.34696 0.34964 0.35195 0.35933 0.36617 0.36736 0.37292 0.38356 0.39231 0.39960 0.40432 0.40656 0.42153 0.42907 0.45299 0.45814 0.46730 0.47483 0.48019 0.49010 0.49426 0.50076 0.50706 0.51883 0.52481 0.52755 0.53186 0.53813 0.53958 0.54118 0.54641 0.54821 0.55003 0.55591 0.55775 0.56513 0.57080 0.57673 0.57840 0.58150 0.58917 0.59044 0.59868 0.60545 0.61153 0.61301 0.62058 0.62718 0.63240 0.63708 0.64223 0.65222 0.65594 0.65934 0.66900 0.67662 0.67918 0.68637 0.69222 0.69746 0.69991 0.70142 0.70780 0.70991 0.71347 0.71835 0.71880 0.72471 0.73248 0.73831 0.73972 0.74654 0.74762 0.74905 0.76320 0.76546 0.77087 0.77683 0.79083 0.79717 0.81229 0.82093 0.82204 0.83025 0.83712 0.84156 0.84590 0.85568 0.85897 0.86420 0.86971 0.87810 0.88839 0.89799 0.90741 0.91388 0.91910 0.92159 0.92666 0.92925 0.94078 0.94348 0.95044 0.97160 0.97880 0.99172 0.99475 1.00617 1.01147 1.02264 1.02648 1.03692 1.04183 1.04693 1.05252 1.05888 1.07126 1.07706 1.07759 1.09069 1.10110 1.10562 1.11576 1.11948 1.13047 1.13683 1.13810 1.14298 1.15239 1.16183 1.18804 1.20373 1.21648 1.23801 1.24850 1.27937 1.28007 1.31999 1.32363 1.32922 1.33656 1.33866 1.34807 1.35546 1.38219 1.41351 1.42341 1.46858 1.47259 1.48418 1.48909 1.49012 1.49766 1.50398 1.51259 1.51455 1.51814 1.52345 1.53268 1.54579 1.55118 1.55897 1.56412 1.56462 1.56911 1.56983 1.57511 1.59096 1.59254 1.60068 1.60360 1.61093 1.62883 1.65069 1.65230 1.65644 1.66579 1.66870 1.68263 1.69271 1.69501 1.70894 1.72950 1.73892 1.74004 1.74116 1.75243 1.75750 1.77228 1.77491 1.78193 1.79289 1.80254 1.81757 1.82446 1.83338 1.85126 1.85546 1.86613 1.87910 1.88349 1.89697 1.90275 1.90638 1.91458 1.91716 1.92282 1.93044 1.94302 1.94692 1.94820 1.95861 1.96823 1.96874 1.97184 1.98214 1.99414 2.01050 2.01490 2.02148 2.02481 2.03607 2.04947 2.06562 2.07747 2.08063 2.09917 2.10293 2.11141 2.13559 2.14665 2.16220 2.16784 2.18919 2.19642 2.22152 2.24163 2.25410 2.26879 2.29057 2.31642 2.34028 2.35284 2.36192 2.37906 2.39221 2.39976 2.40353 2.40958 2.41934 2.42459 2.45419 2.45733 2.46608 2.47787 2.48599 2.50522 2.54528 2.55267 2.56822 2.57746 2.59008 2.62394 2.63315 2.64527 2.65124 2.66056 2.67407 2.68471 2.69273 2.69309 2.69616 2.69734 2.71304 2.72013 2.72444 2.73066 2.74475 2.75509 2.75638 2.75983 2.76135 2.76989 2.77178 2.78321 2.78329 2.79753 2.79912 2.80206 2.80982 2.82197 2.83493 2.84317 2.84948 2.85211 2.87843 2.88938 2.90146 2.90451 2.91033 2.91750 2.93106 2.93410 2.93677 2.94197 2.96369 2.98084 3.03066 3.05297 3.05957 3.06743 3.07968 3.08268 3.10462 3.11096 3.16239 3.17925 3.19784 3.21080 3.23653 3.25691 3.31645 3.33729 3.34471 3.35307 3.36823 3.37308 3.38435 3.39165 3.44246 3.45782 3.47022 3.49031 3.52404 3.53485 3.54196 3.56497 3.61106 3.62610 3.64655 3.67566 3.69105 3.74303 3.80377 3.81731 3.89437 3.93010 3.94979 3.99289 4.03305 4.03549 4.04985 4.06004 4.06706 4.14433 4.15262 4.17215 4.19567 4.20905 4.22851 4.28158 4.41872 4.82232 4.83560 4.84627 4.85148 5.05369 5.11996 5.15142 5.29874 5.43559 5.77810 5.86678 23.56122 23.62177 23.79560 23.81227 23.90048 23.91127 23.94441 23.95252 23.95513 23.96390 23.97755 24.00751 24.06583 24.09931 24.11558 24.12090 24.18437 24.19069 24.19414 35.63423 49.96362 50.04001 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 O O N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.030664 -0.268724 0.121627 -0.335751 -0.081454 0.457377 -0.290640 0.028492 0.123881 -0.137395 0.119844 -0.507902 -0.271950 -0.220566 -0.268500 -0.253437 -0.304452 0.716875 -0.207082 -0.522280 -0.282838 -0.081659 0.132581 0.123412 0.128235 0.178119 0.159400 0.162055 0.121879 0.119313 0.265464 0.127389 0.126132 0.166832 0.105317 0.129048 0.126214 0.124867 0.200940 -0.00000 -0.9910 -0.1333 2.2809 2.4904 -127.5322 -123.3631 -126.0824 0.2071 1.6841 2.7591 -1.8730 2.2961 -0.4231 0.2071 1.6841 2.7591 -12.5137 35.8556 18.2451 19.6172 -52.0321 13.1259 -15.3896 -11.1452 -3.9367 -3.0916 -7103.0346 -2613.6282 -1119.1731 57.1366 -179.4229 7.7274 -30.6486 -1.1099 37.9714 -1480.4421 -1322.9675 -621.2186 48.6354 48.0800 -22.7676 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS19 APULGAR 2023-05-30T00:00:00.000 0 Electronic spectrum naproanilide CONF30 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-939.7731189 RMSD=5.634e-09 PG=C01 [X(C19H17N1O2)] 0 0.1619834082 -2.2775488185 0.644363952 0 -2.0500860215 -1.3126780488 -1.9995471625 0 -1.933264594 -0.6164103182 0.1935931825 0 -0.6203145849 -2.5426504536 -0.5265675398 0 2.5828343858 0.3152104735 -0.4785998678 0 3.3971496623 0.3812173588 0.6939406596 0 1.2074073284 -1.3852432516 0.5638130606 0 1.4818063224 -0.5834104985 -0.5200232455 0 3.0736568858 -0.4632744938 1.7903412364 0 2.0098215347 -1.3235370951 1.731840349 0 -1.6056710873 -1.4076533973 -0.8678460837 0 -1.381527584 -3.8369165559 -0.2665372027 0 2.8957794955 1.1615409733 -1.5737121069 0 4.4906910776 1.2826345559 0.7260988483 0 3.9634102878 2.0267169529 -1.5118731465 0 4.770532777 2.089105137 -0.3524618338 0 -2.7852828726 0.5075456414 0.2405510252 0 -3.5767948214 0.9155261493 -0.8404183248 0 -2.8271363384 1.2302416383 1.4412823151 0 -4.3939341631 2.0361798894 -0.7023096153 0 -3.6490963946 2.3440158834 1.5633298283 0 -4.4390309059 2.7552555673 0.4899231277 0 0.8709487523 -0.6036638271 -1.4132280256 0 3.68707193 -0.4218973302 2.6842241769 0 1.7592479622 -1.975475126 2.5599754288 0 -2.0129786934 -4.0693177404 -1.1254235547 0 -2.0114422537 -3.7361622127 0.6202789467 0 -0.6774117326 -4.6548402889 -0.1050798932 0 2.2772974994 1.1170465584 -2.4639935098 0 5.1056559533 1.3269441949 1.6191361203 0 -1.4334387574 -0.8281546566 1.0468285325 0 4.1897159939 2.6673725211 -2.3567839036 0 5.6089520071 2.7752490092 -0.3175269091 0 -3.5438966686 0.3632940841 -1.7667349983 0 -2.2101175844 0.9185585771 2.278556725 0 -5.0028797276 2.3461593257 -1.5441913269 0 -3.669061819 2.8919894311 2.4984927489 0 -5.0793854682 3.6244493325 0.5830175187 0 0.032160169 -2.6586718907 -1.3966668655 Gaussian 16 30-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C19H17NO2)] 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 0 0 0 0 0 0 274.2087999999998 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;3;1;2;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nO0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.162,-2.2775,.6444;-2.0501,-1.3127,-1.9995;-1.9333,-.6164,.1936;-.6203,-2.5427,-.5266;2.5828,.3152,-.4786;3.3971,.3812,.6939;1.2074,-1.3852,.5638;1.4818,-.5834,-.52;3.0737,-.4633,1.7903;2.0098,-1.3235,1.7318;-1.6057,-1.4077,-.8678;-1.3815,-3.8369,-.2665;2.8958,1.1615,-1.5737;4.4907,1.2826,.7261;3.9634,2.0267,-1.5119;4.7705,2.0891,-.3525;-2.7853,.5075,.2406;-3.5768,.9155,-.8404;-2.8271,1.2302,1.4413;-4.3939,2.0362,-.7023;-3.6491,2.344,1.5633;-4.439,2.7553,.4899;.8709,-.6037,-1.4132;3.6871,-.4219,2.6842;1.7592,-1.9755,2.56;-2.013,-4.0693,-1.1254;-2.0114,-3.7362,.6203;-.6774,-4.6548,-.1051;2.2773,1.117,-2.464;5.1057,1.3269,1.6191;-1.4334,-.8282,1.0468;4.1897,2.6674,-2.3568;5.609,2.7752,-.3175;-3.5439,.3633,-1.7667;-2.2101,.9186,2.2786;-5.0029,2.3462,-1.5442;-3.6691,2.892,2.4985;-5.0794,3.6244,.583;.0322,-2.6587,-1.3967; oldchk=/home/apulgar/almacen/pesticidas/unknown_herbicides/naproanilide/gaussia #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 naproanilide 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 34 35 36 37 38 39 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1143 A 1011 A 1011 1463 1143 77 77 1656.3729533144 39 39 39 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 -0.0364075924 0.000000 3.579734 0.000000 2.711575 2.303975 0.000000 1.432951 2.393062 2.439850 0.000000 3.720748 5.140744 4.659926 4.292998 0.000000 4.187815 6.308449 5.446001 5.116509 1.429097 0.000000 1.376811 4.145762 3.254533 2.422620 2.422802 2.816432 0.000000 2.442915 3.898087 3.488989 2.873600 1.421794 2.464296 1.375839 0.000000 3.617001 6.429423 5.257596 4.830869 2.448477 1.421235 2.416047 2.808239 0.000000 2.346753 5.514184 4.291172 3.674814 2.810673 2.430659 1.418437 2.428472 1.369387 0.000000 2.483566 1.219538 1.363832 1.541304 4.545696 5.537820 3.156511 3.214479 5.463874 4.453901 0.000000 2.375667 3.134019 3.299666 1.523872 5.744675 6.446001 3.660979 4.341456 5.954904 4.670315 2.512595 0.000000 4.921467 5.546592 5.440969 5.213489 1.418972 2.450005 3.729038 2.480814 3.740123 4.229328 5.230876 6.707357 0.000000 5.605292 7.546294 6.719906 6.505717 2.455020 1.417540 4.233658 3.753443 2.487729 3.736089 6.851565 7.853539 2.801346 0.000000 6.134078 6.895761 6.683226 6.546792 2.429588 2.809615 4.852370 3.735624 4.230406 5.055926 6.574522 8.031278 1.375569 2.416651 0.000000 6.426512 7.797811 7.249751 7.109480 2.819333 2.428584 5.060288 4.241007 3.739737 4.859215 7.290330 8.542421 2.422092 1.375500 1.414063 0.000000 4.075070 2.978551 1.411176 3.818279 5.419488 6.200322 4.430431 4.469531 6.137713 5.345076 2.507592 4.593693 5.999477 7.333234 7.136087 7.742309 0.000000 5.136027 2.939271 2.473298 4.560511 6.199381 7.160701 5.491265 5.285727 7.283577 6.545243 3.046842 5.266332 6.518624 8.226365 7.651163 8.443534 1.400512 0.000000 4.677019 4.348512 2.401220 4.793455 5.813004 6.326223 4.887561 5.069817 6.148919 5.477442 3.712485 5.539181 6.468901 7.352879 7.447619 7.853645 1.402069 2.422229 0.000000 6.417022 4.288508 3.727435 5.936057 7.189373 8.086371 6.684626 6.435822 8.259873 7.630260 4.434163 6.614964 7.393528 9.030213 8.396469 9.171295 2.411113 1.393792 2.774775 0.000000 6.060337 5.349985 3.685699 6.117246 6.864582 7.366003 6.204195 6.263892 7.288884 6.745568 4.915407 6.833316 7.353549 8.251280 8.216314 8.638599 2.422507 2.797108 1.389607 2.404718 0.000000 6.820726 5.334098 4.211271 6.609361 7.496562 8.190446 7.002246 6.871899 8.275899 7.730886 5.215484 7.305976 7.784469 9.053415 8.668274 9.271970 2.801655 2.428552 2.414323 1.393026 1.394746 0.000000 2.745580 3.062502 3.231973 2.601865 2.156018 3.433925 2.152385 1.082299 3.890307 3.421506 2.660355 4.103958 2.691030 4.608403 4.061028 4.856232 4.163869 4.734815 5.018692 5.932383 6.162753 6.565075 0.000000 4.475569 7.459637 6.150550 5.775842 3.430178 2.165705 3.401899 3.893133 1.084904 2.129121 6.449965 6.786755 4.611230 2.717625 4.866139 4.086622 6.980457 8.183860 6.834426 9.100188 7.919978 8.996822 4.975209 0.000000 2.512383 5.978258 4.591456 3.938369 3.893389 3.423274 2.153501 3.391343 2.146336 1.083337 4.836844 4.617208 5.312245 4.630244 6.120116 5.837032 5.674318 6.956574 5.706401 8.037259 6.992960 8.067440 4.296195 2.479021 0.000000 3.327618 2.892150 3.697124 2.151477 6.384667 7.237875 4.519808 4.973086 6.883247 5.646786 2.704940 1.091067 7.187402 8.623761 8.545654 9.194546 4.838390 5.232152 5.944423 6.566969 7.144027 7.420908 4.517812 7.765801 5.674155 0.000000 2.617616 3.569070 3.149766 2.162166 6.223225 6.797875 3.986352 4.841789 6.159470 4.819429 2.793048 1.092422 7.271995 8.214454 8.570631 8.993061 4.330367 5.120759 5.099468 6.383216 6.367089 6.931716 4.717613 6.907770 4.591356 1.777209 0.000000 2.630164 4.079619 4.239727 2.154590 5.955680 6.527048 3.832783 4.627196 5.935685 4.657583 3.462326 1.091259 6.982469 7.915412 8.255877 8.673067 5.586843 6.322668 6.453429 7.677172 7.784503 8.331466 4.529978 6.689300 4.496535 1.779797 1.774754 0.000000 5.065542 4.984528 5.272236 5.054024 2.162887 3.430461 4.071085 2.702477 4.607707 4.861380 4.898902 6.538927 1.084943 3.886286 2.139395 3.408766 5.771982 6.078405 6.428004 6.960867 7.269590 7.517873 2.458204 5.555174 5.922190 6.862697 7.173539 6.899961 0.000000 6.195357 8.441985 7.440108 7.236335 3.433472 2.160875 4.864772 4.621444 2.713524 4.077002 7.661920 8.503221 3.886540 1.085201 3.405529 2.140186 8.052256 9.033472 7.935375 9.804812 8.813809 9.716802 5.554748 2.491032 4.794747 9.344903 8.791237 8.496972 4.971480 0.000000 2.192736 3.145699 1.011273 2.465003 4.445747 4.992163 2.741846 3.318671 4.582560 3.545516 2.007850 3.283333 5.437670 6.297111 6.619911 6.996977 2.064379 3.346057 2.516939 4.475313 3.903662 4.710048 3.378236 5.391265 3.714728 3.944577 2.995420 4.067185 5.466191 6.908817 0.000000 7.048529 7.409693 7.401253 7.323280 3.412083 3.893788 5.817882 4.612381 5.314620 6.115239 7.239426 8.815535 2.134245 3.392971 1.084218 2.165421 7.749943 8.104753 8.107211 8.764402 8.770338 9.086624 4.754387 5.933633 7.185940 9.239733 9.398006 9.076007 2.464214 4.294605 7.444673 0.000000 7.491693 8.843144 8.285507 8.193138 3.903219 3.412700 6.120462 5.324935 4.621565 5.826980 8.357650 9.622377 3.397552 2.137185 2.166696 1.083956 8.713042 9.386689 8.754887 10.037530 9.457010 10.080394 5.921679 4.788097 6.757930 10.275924 10.067192 9.734975 4.296147 2.470133 8.027531 2.486853 0.000000 5.149854 2.257112 2.719714 4.304633 6.260866 7.364331 5.573484 5.263861 7.558308 6.777110 2.775063 4.956632 6.491832 8.462506 7.693607 8.608619 2.150698 1.078937 3.399517 2.157339 3.876036 3.408115 4.533303 8.527278 7.232815 4.733185 4.985157 6.013277 5.911059 9.338496 3.713452 8.091088 9.575613 0.000000 4.302621 4.827650 2.603815 4.730345 5.562223 5.851597 4.464003 4.870140 5.483255 4.809759 3.959352 5.456978 6.400719 6.887925 7.328562 7.551286 2.157131 3.405264 1.085766 3.860531 2.148054 3.397164 5.043749 6.061207 4.920416 6.041925 4.945279 6.252494 6.532080 7.356776 2.274069 8.093368 8.445401 4.295541 0.000000 7.269406 4.723709 4.606436 6.644012 7.924853 8.912392 7.545509 7.189051 9.178370 8.566040 5.107796 7.278531 7.987053 9.819022 8.972037 9.849157 3.388737 2.139095 3.859039 1.084282 3.389605 2.150095 6.574228 10.052706 9.013716 7.090361 7.115354 8.354323 7.440278 10.640862 5.434203 9.234029 10.691108 2.471824 4.944792 0.000000 6.696180 6.366528 4.542513 6.926843 7.388442 7.713088 6.768874 6.908060 7.564624 7.113940 5.837529 7.626033 7.916719 8.503703 8.665239 8.944234 3.400726 3.881140 2.141947 3.391605 1.084068 2.155435 6.937784 8.070257 7.291265 8.020921 7.085745 8.525444 7.945809 8.956467 4.576550 9.240376 9.696656 4.960054 2.464005 4.291887 0.000000 7.893624 6.342044 5.294773 7.690748 8.413543 9.076481 8.038728 7.872231 9.199957 8.721194 6.284406 8.370656 8.620943 9.853473 9.418783 10.012657 3.885264 3.409137 3.397275 2.155112 2.155516 1.083614 7.567590 9.881233 9.057286 8.456694 7.974476 9.401994 8.348181 10.492242 5.773537 9.771114 10.759771 4.302813 4.292947 2.482921 2.488886 0.000000 2.080364 2.551649 3.250024 1.093735 4.024023 4.993468 2.616545 2.678934 4.922143 3.934627 2.127719 2.159622 4.777624 6.318111 6.117260 6.788514 4.543501 5.109683 5.599391 6.489536 6.880415 7.270583 2.219662 5.917365 4.370882 2.499217 3.066817 2.481205 4.520606 7.121837 3.386657 6.824503 7.860830 4.696532 5.597469 7.100826 7.725358 8.338145 0.000000 C19H17NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 274.2087999999998 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;3;1;2;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nO0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.198,2.2521,.6959;2.0431,1.3701,-1.9525;1.9082,.6123,.2191;.5943,2.5529,-.4595;-2.5974,-.3175,-.5223;-3.4225,-.4194,.64;-1.2389,1.3584,.5804;-1.4997,.5861,-.528;-3.113,.3953,1.7627;-2.0522,1.2609,1.7385;1.5875,1.4316,-.8229;1.3477,3.8423,-.1561;-2.8964,-1.1341,-1.6436;-4.5126,-1.3256,.6365;-3.961,-2.0047,-1.6162;-4.7789,-2.1026,-.4669;2.7644,-.5093,.2429;3.5678,-.8838,-.8414;2.7978,-1.2651,1.4233;4.3882,-2.0047,-.7268;3.6231,-2.3787,1.5221;4.4249,-2.7567,.4452;-.8805,.6337,-1.4144;-3.7347,.3266,2.6491;-1.8122,1.8904,2.5869;1.9863,4.101,-1.0021;1.9695,3.7191,.7336;.6387,4.6526,.0213;-2.2697,-1.0623,-2.5263;-5.1359,-1.3972,1.5219;1.3995,.7981,1.0731;-4.1766,-2.6223,-2.4809;-5.6148,-2.7927,-.4592;3.5415,-.306,-1.7522;2.1715,-.9794,2.2629;5.0064,-2.2887,-1.5711;3.6364,-2.9526,2.4417;5.0679,-3.6257,.5202;-.0503,2.6907,-1.3323; 0.3893552 0.1723412 0.1442346 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= 1011 RedAO= T EigKep= 1.08D-06 NBF= 1011 NBsUse= 1006 1.00D-06 EigRej= 8.83D-07 NBFU= 1006 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= 1124 1124 1124 1124 1124 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -939.778234695673 -939.839373237297 -0.061138541625 -939.839375090144 -0.000001852846 -939.839587715360 -0.000212625217 -939.839626664942 -0.000038949582 -939.839633874605 -0.000007209663 -939.839634178753 -0.000000304149 -939.839634226503 -0.000000047749 -939.839634230896 -0.000000004393 -939.839634231358 -0.000000000462 -939.839634231523 -0.000000000166 -939.839634231360 0.000000000163 -939.839634231 12 9.354141092676e+02 -5.499185858815e+03 1.967595569594e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3772231990 LenY= 3770924398 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. PT31691.800S 2023-05-30T02:27:19.000 -19.17357 -19.10556 -14.36406 -10.28633 -10.25211 -10.24741 -10.22945 -10.19454 -10.18968 -10.18844 -10.18502 -10.18349 -10.18216 -10.18202 -10.18160 -10.18055 -10.17948 -10.17946 -10.17919 -10.17863 -10.17555 -10.17408 -1.08743 -1.05316 -0.95586 -0.88461 -0.85815 -0.83514 -0.79775 -0.78353 -0.75697 -0.75427 -0.74390 -0.72744 -0.67663 -0.64897 -0.63045 -0.62485 -0.61665 -0.60643 -0.57620 -0.55943 -0.55226 -0.52777 -0.52070 -0.51120 -0.48981 -0.47296 -0.46563 -0.45973 -0.45555 -0.44973 -0.44323 -0.43854 -0.43152 -0.42577 -0.42483 -0.42009 -0.41077 -0.40780 -0.39544 -0.38724 -0.37825 -0.37576 -0.37125 -0.36308 -0.35552 -0.35177 -0.34104 -0.32325 -0.32007 -0.29661 -0.26998 -0.26360 -0.24578 -0.23578 -0.22413 -0.05344 -0.03315 -0.02348 -0.02159 -0.00594 0.00020 0.00497 0.00816 0.00904 0.01708 0.02115 0.02363 0.03070 0.03121 0.03644 0.04320 0.04632 0.04996 0.05077 0.05179 0.05969 0.06367 0.06619 0.07073 0.07385 0.07657 0.07749 0.08111 0.08712 0.09034 0.09271 0.09820 0.10030 0.10274 0.10513 0.11129 0.11455 0.11941 0.12480 0.12844 0.12918 0.13212 0.13394 0.13666 0.14064 0.14128 0.14399 0.15187 0.15592 0.15811 0.16188 0.16278 0.16730 0.16845 0.16981 0.17373 0.17487 0.17720 0.18030 0.18435 0.18583 0.18726 0.19054 0.19082 0.19428 0.19565 0.19746 0.19868 0.20065 0.20247 0.20696 0.21106 0.21419 0.21572 0.21709 0.21904 0.22130 0.22575 0.22737 0.23157 0.23256 0.23470 0.23848 0.24051 0.24220 0.24622 0.24722 0.25168 0.25807 0.26062 0.26210 0.26785 0.27055 0.27281 0.27595 0.27768 0.28038 0.28434 0.28665 0.28789 0.29333 0.29700 0.29816 0.30111 0.30428 0.30528 0.30895 0.31244 0.31681 0.31945 0.32240 0.32663 0.33002 0.33322 0.33634 0.33969 0.34776 0.35056 0.35380 0.36026 0.36317 0.36725 0.37165 0.37564 0.38457 0.38470 0.39347 0.39819 0.40045 0.40759 0.41370 0.41703 0.41965 0.42010 0.42299 0.42930 0.43379 0.43623 0.44052 0.44248 0.44803 0.45105 0.45390 0.45845 0.45929 0.46443 0.46876 0.47057 0.47579 0.47771 0.48043 0.48443 0.48691 0.48738 0.49165 0.49541 0.50047 0.50687 0.51237 0.51364 0.52393 0.52479 0.53082 0.53441 0.53821 0.54258 0.54518 0.54910 0.55405 0.55531 0.56001 0.56296 0.56364 0.56882 0.57258 0.57669 0.57786 0.58064 0.58463 0.58752 0.59076 0.59169 0.59416 0.59804 0.60642 0.60795 0.60975 0.61264 0.61419 0.61952 0.62609 0.62957 0.63236 0.63468 0.63659 0.63965 0.64233 0.64552 0.64943 0.65427 0.65871 0.66193 0.66506 0.67125 0.67695 0.68217 0.68772 0.69044 0.69544 0.69678 0.70086 0.70346 0.70778 0.71376 0.71551 0.72442 0.72688 0.73052 0.73429 0.73659 0.74741 0.74767 0.75298 0.76120 0.76235 0.76775 0.77516 0.77942 0.78483 0.79132 0.79645 0.79697 0.79825 0.80717 0.81308 0.81960 0.82218 0.82313 0.83374 0.83527 0.84365 0.85290 0.85581 0.86306 0.87010 0.87487 0.87672 0.88825 0.89162 0.89942 0.90805 0.91808 0.92304 0.92968 0.93552 0.93987 0.94329 0.95149 0.95845 0.96601 0.96730 0.97492 0.98852 0.99664 1.00154 1.00501 1.00815 1.01880 1.02213 1.02811 1.03611 1.03682 1.04469 1.05407 1.05460 1.05732 1.06835 1.07481 1.08201 1.08865 1.09199 1.09522 1.10099 1.10747 1.11781 1.12446 1.12514 1.12845 1.13154 1.13987 1.14260 1.14606 1.15079 1.15246 1.15750 1.16349 1.16811 1.17251 1.17500 1.18000 1.18535 1.18862 1.18867 1.19307 1.19880 1.20276 1.21270 1.21347 1.22105 1.22420 1.23237 1.23655 1.23787 1.24273 1.24778 1.25179 1.25674 1.26268 1.26511 1.26815 1.27119 1.27518 1.27972 1.28587 1.28926 1.29373 1.30341 1.30506 1.31074 1.31554 1.31841 1.31954 1.32519 1.33065 1.33583 1.33730 1.34008 1.34260 1.34558 1.35381 1.35789 1.36302 1.36735 1.37754 1.38126 1.38336 1.39394 1.39617 1.40146 1.40331 1.41005 1.41085 1.41627 1.41908 1.42700 1.43118 1.43663 1.43990 1.45004 1.45659 1.46791 1.47354 1.47521 1.47700 1.47867 1.48801 1.49194 1.49517 1.49707 1.50318 1.50991 1.51530 1.51775 1.51963 1.53025 1.53203 1.53520 1.53701 1.54328 1.54952 1.56079 1.56798 1.57417 1.57807 1.58749 1.58991 1.59510 1.60335 1.60869 1.61826 1.62194 1.62881 1.63619 1.63757 1.64666 1.65296 1.66346 1.67490 1.67627 1.68509 1.70257 1.71277 1.73673 1.74014 1.76935 1.77085 1.77857 1.78337 1.79671 1.79777 1.81370 1.82880 1.83810 1.84757 1.85461 1.86215 1.86849 1.87937 1.89570 1.90238 1.90777 1.91870 1.93006 1.93944 1.95317 1.95698 1.96865 1.97253 1.97648 1.98485 1.99362 2.00448 2.00753 2.01015 2.02085 2.02636 2.03354 2.03860 2.04075 2.04398 2.06191 2.06991 2.08502 2.09226 2.10054 2.10564 2.11260 2.12202 2.12777 2.13751 2.15144 2.16557 2.16954 2.17754 2.18414 2.19582 2.20500 2.21577 2.23116 2.28600 2.30072 2.31904 2.32469 2.33954 2.35156 2.35240 2.36199 2.37666 2.38173 2.39485 2.40828 2.41128 2.42023 2.43080 2.44528 2.46834 2.47311 2.48029 2.49285 2.49419 2.52001 2.53425 2.54745 2.56207 2.56769 2.58744 2.60400 2.61154 2.61975 2.62817 2.63422 2.65550 2.66129 2.68615 2.70126 2.70825 2.71803 2.71996 2.72522 2.74761 2.76459 2.76843 2.77450 2.78222 2.78695 2.79325 2.79548 2.79784 2.81352 2.81656 2.82140 2.82607 2.83027 2.83758 2.84608 2.85594 2.86143 2.86669 2.86951 2.87179 2.87883 2.88037 2.88298 2.89209 2.89373 2.90056 2.90430 2.90566 2.91117 2.91424 2.92173 2.92696 2.93229 2.93934 2.94564 2.94987 2.96437 2.96817 2.97866 2.99790 3.00464 3.01244 3.02275 3.03179 3.03447 3.04902 3.05533 3.06258 3.06449 3.07332 3.09169 3.10222 3.11611 3.12350 3.13445 3.13799 3.14773 3.15773 3.16882 3.17378 3.18453 3.19202 3.20164 3.21657 3.22242 3.22788 3.23770 3.24531 3.24898 3.25268 3.26346 3.26635 3.27626 3.28108 3.28636 3.28768 3.30434 3.32101 3.32328 3.34000 3.34146 3.34682 3.34939 3.35818 3.36447 3.36971 3.37490 3.38103 3.39176 3.39386 3.39599 3.40237 3.41183 3.41787 3.42670 3.43565 3.44973 3.45480 3.46645 3.48364 3.49123 3.49673 3.51506 3.52352 3.53204 3.53690 3.54334 3.55206 3.56837 3.57213 3.57910 3.58236 3.59209 3.60328 3.61514 3.61828 3.62322 3.64330 3.64579 3.66415 3.67217 3.68505 3.69043 3.69806 3.70242 3.71326 3.71973 3.72710 3.74479 3.75200 3.75384 3.76059 3.76810 3.77578 3.78269 3.79163 3.79324 3.80426 3.80505 3.81417 3.81943 3.83119 3.84613 3.86516 3.88428 3.90422 3.90972 3.93274 3.94103 3.95378 3.95768 3.98293 3.98765 4.00457 4.01253 4.03254 4.05691 4.07728 4.09185 4.10505 4.14396 4.15269 4.16742 4.17240 4.17621 4.17858 4.18542 4.19547 4.19991 4.20312 4.21639 4.23459 4.24065 4.25075 4.25623 4.26549 4.28132 4.28457 4.29000 4.30332 4.31606 4.31863 4.32786 4.32965 4.33200 4.33448 4.34845 4.35133 4.36225 4.37053 4.37433 4.38530 4.41175 4.41532 4.41817 4.43231 4.44949 4.45892 4.46012 4.47094 4.47402 4.47675 4.48424 4.48657 4.50469 4.52520 4.53091 4.53990 4.54271 4.54838 4.55469 4.56180 4.57252 4.57650 4.58978 4.59716 4.62926 4.64328 4.65867 4.67081 4.68172 4.69277 4.70149 4.71004 4.72592 4.74099 4.74453 4.76319 4.77955 4.79256 4.80856 4.81804 4.82303 4.86387 4.86816 4.89451 4.90066 4.92452 4.93314 4.96320 4.99714 5.01257 5.01657 5.04179 5.07120 5.14383 5.16369 5.20279 5.21956 5.23162 5.26520 5.32158 5.34179 5.34744 5.38612 5.43723 5.45790 5.47388 5.49284 5.52186 5.57090 5.57624 5.60615 5.65256 5.67468 5.70475 5.71206 5.72758 5.77777 5.79745 5.81139 5.84814 5.89985 5.91341 5.91501 5.93394 5.94969 5.95751 5.97682 5.99896 6.01493 6.06668 6.08217 6.14112 6.16696 6.19740 6.27355 6.35191 6.36488 6.41837 6.52450 6.58119 6.65842 6.67449 6.80752 6.85738 6.98353 7.07955 7.08265 7.08583 7.10602 7.12332 7.12414 7.13318 7.14272 7.14682 7.15609 7.16790 7.18086 7.22205 7.23579 7.24781 7.25022 7.27546 7.29159 7.29968 7.30267 7.31842 7.32195 7.32750 7.34229 7.34826 7.36380 7.37011 7.38523 7.39335 7.41948 7.44087 7.44492 7.46060 7.46812 7.48508 7.49423 7.50673 7.51643 7.52426 7.53201 7.54726 7.56476 7.58640 7.59510 7.61079 7.61862 7.62238 7.64656 7.65187 7.66116 7.68296 7.74740 7.77120 7.84254 7.85696 7.85934 7.86480 7.87440 7.90915 7.92932 7.93010 7.93692 7.95975 7.96316 7.97033 7.98284 7.99237 8.02096 8.02953 8.05613 8.09483 8.10824 8.17753 8.18144 8.20347 8.23672 8.25967 8.27994 8.29524 8.30568 8.37024 8.39506 8.44141 8.44698 8.46903 8.48793 8.49969 8.51704 8.55710 8.60352 8.67901 8.70566 9.32466 9.38363 9.43327 10.37813 10.63624 10.84707 11.24318 11.39670 14.42485 14.44565 14.49964 14.52229 14.59487 14.69947 14.86563 15.05027 15.10508 15.13331 23.96971 23.99873 24.30538 24.44179 24.48406 24.83014 24.93264 24.94679 24.99248 25.12819 25.16023 25.28401 25.37245 25.41505 25.44651 25.47471 25.68776 25.80039 25.82476 36.15467 50.29312 50.48809 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 O O N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.653617 -0.744865 -0.705713 0.459607 0.553187 0.252437 0.337099 -0.448001 -0.052638 -0.210225 0.598639 -0.438042 -0.250220 -0.165789 -0.360984 -0.398766 0.642884 0.144876 -0.500896 -0.190610 -0.132090 -0.296001 0.163655 0.129703 0.136884 0.170576 0.157835 0.145558 0.133297 0.127059 0.238818 0.131001 0.132074 0.178841 0.126761 0.132202 0.132152 0.133076 0.190237 -0.00000 -0.9450 -0.0491 2.2698 2.4592 -127.6580 -123.1706 -126.1625 0.1583 1.8108 2.8184 -1.9943 2.4930 -0.4988 0.1583 1.8108 2.8184 -10.7288 36.7305 17.5204 18.9576 -48.6410 12.5393 -14.7070 -10.2911 -3.6791 -2.5880 -7106.8394 -2613.0955 -1121.1313 55.5357 -171.5531 8.7211 -29.1448 -1.4738 36.7026 -1487.4434 -1325.9086 -621.9023 47.4087 45.8755 -21.9062 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS19 APULGAR 2023-05-30T00:00:00.000 0 Single Point naproanilide CONF30 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-939.8396342 RMSD=2.875e-09 Dipole=0.3632601,-0.0071573,0.896701 Quadrupole=-1.4555508,1.9675156,-0.5119647,0.1887167,-1.3600194,-2.0227361 PG=C01[X(C19H17N1O2)] 0 0.1619834082 -2.2775488185 0.644363952 0 -2.0500860215 -1.3126780488 -1.9995471625 0 -1.933264594 -0.6164103182 0.1935931825 0 -0.6203145849 -2.5426504536 -0.5265675398 0 2.5828343858 0.3152104735 -0.4785998678 0 3.3971496623 0.3812173588 0.6939406596 0 1.2074073284 -1.3852432516 0.5638130606 0 1.4818063224 -0.5834104985 -0.5200232455 0 3.0736568858 -0.4632744938 1.7903412364 0 2.0098215347 -1.3235370951 1.731840349 0 -1.6056710873 -1.4076533973 -0.8678460837 0 -1.381527584 -3.8369165559 -0.2665372027 0 2.8957794955 1.1615409733 -1.5737121069 0 4.4906910776 1.2826345559 0.7260988483 0 3.9634102878 2.0267169529 -1.5118731465 0 4.770532777 2.089105137 -0.3524618338 0 -2.7852828726 0.5075456414 0.2405510252 0 -3.5767948214 0.9155261493 -0.8404183248 0 -2.8271363384 1.2302416383 1.4412823151 0 -4.3939341631 2.0361798894 -0.7023096153 0 -3.6490963946 2.3440158834 1.5633298283 0 -4.4390309059 2.7552555673 0.4899231277 0 0.8709487523 -0.6036638271 -1.4132280256 0 3.68707193 -0.4218973302 2.6842241769 0 1.7592479622 -1.975475126 2.5599754288 0 -2.0129786934 -4.0693177404 -1.1254235547 0 -2.0114422537 -3.7361622127 0.6202789467 0 -0.6774117326 -4.6548402889 -0.1050798932 0 2.2772974994 1.1170465584 -2.4639935098 0 5.1056559533 1.3269441949 1.6191361203 0 -1.4334387574 -0.8281546566 1.0468285325 0 4.1897159939 2.6673725211 -2.3567839036 0 5.6089520071 2.7752490092 -0.3175269091 0 -3.5438966686 0.3632940841 -1.7667349983 0 -2.2101175844 0.9185585771 2.278556725 0 -5.0028797276 2.3461593257 -1.5441913269 0 -3.669061819 2.8919894311 2.4984927489 0 -5.0793854682 3.6244493325 0.5830175187 0 0.032160169 -2.6586718907 -1.3966668655