Gaussian 16 GINC-GALAPAGAR APULGAR Optimization mepanipyrim CONF3 water EM64L-G16RevC.01 11-Jan-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 30 30 59 59 452 (5D, 7F) 6-311+G(d,p) 84 84 C1[X(C14H13N3)] C1[X(C14H13N3)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 210.16989999999993 0 1 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;1;2;3;18;19;20;21;22;23;24;25;26;27;28;29;30/rA:30nN0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1735,1.2616,.0041;-.8737,2.2313,.0065;-.6857,-.1344,-.0015;2.2278,.3535,.0023;-.1769,1.0896,.003;-2.1951,2.1364,.006;2.0982,-1.0375,-.0187;3.5163,.904,.0213;-2.8317,.8978,.0032;-2.0162,-.2217,-.0016;3.2336,-1.8381,-.0196;4.6365,.0927,.0198;-2.9783,3.4053,.0011;4.5066,-1.2908,-.0006;-2.5771,-1.5351,-.0068;-3.0477,-2.644,-.0048;-3.608,-3.9801,-.0084;1.4491,2.2329,.0114;1.1252,-1.4978,-.0339;3.637,1.9815,.0375;-3.9083,.8141,.0034;3.1071,-2.9133,-.0359;5.6181,.5484,.0348;-2.7801,3.9707,-.9106;-4.0482,3.2175,.06;-2.6909,4.0388,.8407;5.3811,-1.9274,-.0015;-4.6882,-3.9537,.1318;-3.4019,-4.4817,-.9544;-3.1761,-4.5842,.7897; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-4708839/Gau-31771.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-4708839/" chk=/home/apulgar/almacen/pesticidas/D/mepanipyrim/gaussian/water/CONF3/opt-b3l #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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=1,70=32201,71=1,72=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 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=1,70=32205,71=1,72=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 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 mepanipyrim CONF3 water 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 14 14 14 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 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 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 -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 1 1 1 2 2 3 3 4 4 6 6 7 7 8 8 9 9 10 11 11 12 12 13 13 13 14 15 16 17 17 17 4 5 18 5 6 5 10 7 8 9 13 11 19 12 20 10 21 15 14 22 14 23 24 25 26 27 16 17 28 29 30 1.3915 1.3613 1.0097 1.3375 1.3249 1.3256 1.3333 1.3972 1.4013 1.3926 1.4911 1.3893 1.0765 1.3831 1.0844 1.385 1.0798 1.4282 1.3858 1.0827 1.3897 1.0824 1.091 1.0879 1.0903 1.0817 1.2046 1.4488 1.0896 1.0904 1.0902 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 5 5 5 1 1 7 1 1 2 2 2 9 4 4 11 4 4 12 6 6 10 3 3 9 7 7 14 8 8 14 6 6 6 24 24 25 11 11 12 16 16 16 28 28 29 1 1 1 2 3 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 13 13 13 13 13 13 14 14 14 17 17 17 17 17 17 5 18 18 6 10 7 8 8 2 3 3 9 13 13 11 19 19 12 20 20 10 21 21 9 15 15 14 22 22 14 23 23 24 25 26 25 26 26 12 27 27 28 29 30 29 30 30 131.9982 114.8949 113.1064 117.2847 116.3247 125.4156 116.1218 118.4626 114.1339 119.833 126.0332 121.3112 117.5715 121.1165 119.8628 120.6463 119.4909 120.9492 119.534 119.5168 116.725 121.646 121.629 122.3212 116.8788 120.8 121.5413 118.4787 119.98 120.5463 119.1821 120.2716 110.3841 111.6809 110.7021 108.2645 107.1293 108.5316 118.6378 120.6749 120.6873 111.1477 110.6872 110.8575 108.0674 108.1829 107.772 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A48 A49 A50 A51 10 15 10 15 15 16 15 16 16 17 16 17 11 22 11 22 -1 -1 -2 -2 179.8686 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.757 179.6728 180.2499 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 5 5 18 18 4 4 18 18 6 6 5 5 10 10 5 5 1 1 8 8 1 1 7 7 2 2 13 13 2 2 2 9 9 9 4 4 19 19 4 4 20 20 6 6 21 21 3 3 3 9 9 9 7 7 22 22 8 8 23 23 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 4 4 4 4 5 5 5 5 5 5 6 6 5 5 10 10 7 7 7 7 8 8 8 8 9 9 9 9 13 13 13 13 13 13 11 11 11 11 12 12 12 12 10 10 10 10 17 17 17 17 17 17 14 14 14 14 14 14 14 14 7 8 7 8 2 3 2 3 1 3 9 13 1 2 9 15 11 19 11 19 12 20 12 20 10 21 10 21 24 25 26 24 25 26 14 22 14 22 14 23 14 23 3 15 3 15 28 29 30 28 29 30 12 27 12 27 11 27 11 27 0.8714 -179.2312 -179.4166 0.4808 179.9569 -0.0512 0.241 -179.7672 -179.9815 0.0272 0.0573 -179.6208 179.9622 -0.047 -0.0178 179.9783 179.9284 -0.0879 0.0333 -179.9831 -179.9241 0.0782 -0.0193 179.9831 -0.1137 179.9549 179.553 -0.3784 62.8433 -176.6579 -55.6019 -116.8355 3.6633 124.7193 -0.024 179.9876 179.9922 0.0038 -0.0048 -179.9948 179.9928 0.0028 0.0937 -179.9022 -179.975 0.0291 172.0686 -67.7729 51.6315 -7.807 112.3514 -128.2441 -0.0003 179.9967 179.9879 -0.0151 0.0147 -179.9822 -179.9954 0.0076 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 469 A 452 A 716 469 1051.9344851622 30 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= 452 RedAO= T EigKep= 1.33D-06 NBF= 452 NBsUse= 449 1.00D-06 EigRej= 7.78D-07 NBFU= 449 Berny optimization. local minimum Step number 21 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00027 0.00053 0.00351 0.01433 0.01647 0.01760 0.02012 0.02101 0.02118 0.02175 0.02194 0.02228 0.02237 0.02245 0.02256 0.02261 0.02277 0.02299 0.02504 0.02590 0.03818 0.04185 0.04671 0.05045 0.05327 0.07169 0.07529 0.09403 0.11138 0.14248 0.15306 0.15980 0.16000 0.16000 0.16000 0.16001 0.16007 0.16020 0.16076 0.16326 0.16802 0.16987 0.20744 0.21573 0.22011 0.22232 0.23619 0.23797 0.24955 0.25366 0.25550 0.29271 0.33812 0.34677 0.34769 0.34778 0.34820 0.34903 0.35061 0.35475 0.35686 0.35725 0.35809 0.35966 0.36027 0.38194 0.39100 0.40623 0.41861 0.42479 0.43460 0.45388 0.46150 0.46655 0.47210 0.47907 0.49245 0.50458 0.53452 0.55882 0.56538 0.60539 0.61265 1.02883 -2.37646639e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 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 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 2.65200 2.59379 1.91112 2.55420 2.52466 2.52743 2.54986 2.65143 2.66094 2.64177 2.83230 2.63789 2.03623 2.62482 2.05178 2.63393 2.04263 2.69964 2.63248 2.04966 2.64070 2.04909 2.06695 2.06060 2.06698 2.04787 2.28213 2.74582 2.06589 2.06757 2.06688 2.31712 2.00450 1.96156 2.04438 2.02471 2.18191 2.02774 2.07353 1.98191 2.09831 2.20297 2.11624 2.04725 2.11970 2.09019 2.09249 2.10050 2.10711 2.08139 2.09468 2.04604 2.12063 2.11652 2.13203 2.04590 2.10525 2.11821 2.07117 2.09380 2.10295 2.08161 2.09863 1.92035 1.94630 1.92020 1.90068 1.87415 1.90056 2.07438 2.10525 2.10356 1.93576 1.92948 1.93208 1.88899 1.89194 1.88403 3.15811 3.13861 3.14153 3.14228 0.00076 -3.14091 3.14141 -0.00025 3.14078 -0.00087 0.00011 -3.14154 3.14145 -0.00008 -0.00001 3.14145 -3.14149 0.00003 0.00010 -3.14141 3.14153 -0.00005 0.00001 -3.14157 -3.14153 0.00006 -0.00000 3.14159 0.00013 -3.14152 -3.14133 0.00021 1.02938 3.14037 -1.03208 -2.11234 -0.00135 2.10938 -0.00001 -3.14159 3.14157 -0.00001 -0.00000 -3.14159 3.14159 0.00000 -0.00018 3.14133 3.14147 -0.00021 2.94204 -1.24754 0.84172 -0.19969 1.89391 -2.30001 0.00000 -3.14158 3.14158 0.00000 0.00000 3.14158 3.14159 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00002 0.00003 -0.00002 -0.00001 0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00001 0.00002 -0.00003 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00002 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00000 0.00002 0.00000 -0.00000 0.00001 -0.00022 -0.00018 -0.00028 -0.00025 -0.00010 -0.00008 -0.00004 -0.00002 0.00001 -0.00001 0.00001 0.00004 -0.00002 0.00000 0.00000 0.00000 0.00003 0.00005 -0.00000 0.00001 -0.00003 -0.00002 -0.00000 0.00001 -0.00001 -0.00001 -0.00004 -0.00004 0.00028 0.00026 0.00029 0.00031 0.00029 0.00032 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00030 -0.00031 -0.00031 -0.00030 -0.00031 -0.00031 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00002 0.00002 0.00001 -0.00002 -0.00000 0.00000 -0.00002 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 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 0.00001 -0.00001 -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 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00003 0.00002 0.00019 0.00018 0.00019 0.00017 0.00004 0.00001 0.00000 0.00003 -0.00000 -0.00004 0.00001 -0.00001 -0.00002 0.00003 -0.00001 -0.00002 -0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00000 -0.00003 -0.00002 0.00000 0.00001 0.00002 0.00001 0.00001 -0.00001 -0.00002 -0.00002 -0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00005 -0.00001 0.00004 -0.00001 -0.00011 -0.00011 -0.00010 -0.00006 -0.00006 -0.00005 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 0.00004 -0.00003 -0.00001 0.00001 -0.00003 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00003 -0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00000 0.00002 -0.00002 0.00000 -0.00001 -0.00001 0.00002 -0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00001 0.00001 0.00002 -0.00003 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00002 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00000 0.00002 0.00001 0.00000 -0.00000 -0.00019 -0.00016 -0.00009 -0.00007 0.00010 0.00009 0.00000 -0.00001 0.00001 0.00002 0.00001 0.00001 -0.00000 -0.00001 -0.00002 0.00003 0.00002 0.00002 -0.00001 -0.00000 -0.00002 -0.00002 0.00000 0.00001 -0.00004 -0.00004 -0.00004 -0.00004 0.00029 0.00027 0.00030 0.00030 0.00027 0.00030 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00004 -0.00001 0.00004 -0.00001 -0.00040 -0.00042 -0.00041 -0.00035 -0.00037 -0.00036 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 2.65200 2.59379 1.91112 2.55416 2.52470 2.52747 2.54982 2.65142 2.66095 2.64174 2.83230 2.63791 2.03623 2.62481 2.05178 2.63396 2.04263 2.69965 2.63246 2.04966 2.64071 2.04909 2.06695 2.06060 2.06698 2.04787 2.28213 2.74582 2.06589 2.06757 2.06688 2.31713 2.00450 1.96155 2.04439 2.02470 2.18193 2.02773 2.07353 1.98193 2.09828 2.20298 2.11623 2.04723 2.11972 2.09019 2.09250 2.10049 2.10712 2.08138 2.09469 2.04603 2.12064 2.11651 2.13204 2.04592 2.10522 2.11821 2.07116 2.09381 2.10295 2.08161 2.09863 1.92033 1.94630 1.92021 1.90067 1.87415 1.90057 2.07438 2.10526 2.10355 1.93576 1.92948 1.93208 1.88899 1.89195 1.88404 3.15813 3.13862 3.14154 3.14227 0.00057 -3.14107 3.14132 -0.00032 3.14088 -0.00078 0.00011 -3.14155 3.14146 -0.00006 -0.00000 3.14146 -3.14149 0.00002 0.00008 -3.14138 3.14155 -0.00003 0.00000 -3.14157 -3.14155 0.00005 0.00000 -3.14159 0.00010 -3.14155 -3.14136 0.00017 1.02967 3.14064 -1.03178 -2.11205 -0.00108 2.10968 -0.00000 -3.14159 3.14157 -0.00001 0.00000 -3.14159 3.14159 0.00000 -0.00014 3.14132 3.14151 -0.00022 2.94164 -1.24796 0.84131 -0.20004 1.89355 -2.30037 0.00000 -3.14158 3.14159 0.00000 -0.00000 3.14158 3.14159 -0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000002 0.000805 0.000153 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.673618e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 1 2 2 3 3 4 4 6 6 7 7 8 8 9 9 10 11 11 12 12 13 13 13 14 15 16 17 17 17 4 5 18 5 6 5 10 7 8 9 13 11 19 12 20 10 21 15 14 22 14 23 24 25 26 27 16 17 28 29 30 1.4034 1.3726 1.0113 1.3516 1.336 1.3375 1.3493 1.4031 1.4081 1.398 1.4988 1.3959 1.0775 1.389 1.0858 1.3938 1.0809 1.4286 1.393 1.0846 1.3974 1.0843 1.0938 1.0904 1.0938 1.0837 1.2077 1.453 1.0932 1.0941 1.0937 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 5 5 5 1 1 7 1 1 2 2 2 9 4 4 11 4 4 12 6 6 10 3 3 9 7 7 14 8 8 14 6 6 6 24 24 25 11 11 12 16 16 16 28 28 29 1 1 1 2 3 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 13 13 13 13 13 13 14 14 14 17 17 17 17 17 17 5 18 18 6 10 7 8 8 2 3 3 9 13 13 11 19 19 12 20 20 10 21 21 9 15 15 14 22 22 14 23 23 24 25 26 25 26 26 12 27 27 28 29 30 29 30 30 132.7613 114.8495 112.3892 117.1345 116.0075 125.0145 116.1808 118.8047 113.5549 120.224 126.221 121.2514 117.2985 121.4501 119.759 119.891 120.3499 120.7287 119.2547 120.0165 117.2292 121.5032 121.2677 122.1564 117.2215 120.6221 121.3644 118.6695 119.9661 120.49 119.2673 120.2428 110.0279 111.5148 110.0193 108.9007 107.3809 108.894 118.8531 120.6219 120.525 110.9108 110.5512 110.6998 108.2311 108.4004 107.9471 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A48 A49 A50 10 15 10 15 16 15 16 17 16 11 22 11 -1 -1 -2 180.9465 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 179.829 179.9967 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 5 5 18 18 4 4 18 18 6 6 5 5 10 10 5 5 1 1 8 8 1 1 7 7 2 2 13 13 2 2 2 9 9 9 4 4 19 19 4 4 20 20 6 6 21 21 3 3 3 9 9 9 7 7 22 22 8 8 23 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 4 4 4 4 5 5 5 5 5 5 6 6 5 5 10 10 7 7 7 7 8 8 8 8 9 9 9 9 13 13 13 13 13 13 11 11 11 11 12 12 12 12 10 10 10 10 17 17 17 17 17 17 14 14 14 14 14 14 14 7 8 7 8 2 3 2 3 1 3 9 13 1 2 9 15 11 19 11 19 12 20 12 20 10 21 10 21 24 25 26 24 25 26 14 22 14 22 14 23 14 23 3 15 3 15 28 29 30 28 29 30 12 27 12 27 11 27 11 0.0434 -179.9607 179.9896 -0.0144 179.9536 -0.05 0.0063 -179.9973 179.9916 -0.0046 -0.0005 179.9921 -179.9942 0.0018 0.006 -179.9895 179.9962 -0.003 0.0003 -179.9988 -179.9962 0.0037 0.0 -180.0001 0.0075 -179.9957 -179.9848 0.012 58.9792 179.9299 -59.1338 -121.0283 -0.0776 120.8587 -0.0005 -179.9998 179.9987 -0.0006 -0.0002 -179.9999 179.9999 0.0002 -0.0104 179.9849 179.9928 -0.0119 168.5666 -71.479 48.2268 -11.4412 108.5133 -131.781 0.0002 -179.9992 179.9995 0.0001 0.0001 179.9995 179.9998 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0208428567 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.16989999999993 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;1;2;3;18;19;20;21;22;23;24;25;26;27;28;29;30/rA:30nN0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1735,1.2616,.0041;-.8737,2.2313,.0065;-.6857,-.1345,-.0015;2.2278,.3535,.0023;-.1769,1.0896,.003;-2.1951,2.1364,.006;2.0982,-1.0375,-.0187;3.5163,.904,.0213;-2.8317,.8978,.0031;-2.0162,-.2217,-.0016;3.2336,-1.8381,-.0196;4.6365,.0927,.0198;-2.9783,3.4053,.0011;4.5066,-1.2907,-.0006;-2.5771,-1.5351,-.0068;-3.0477,-2.644,-.0048;-3.608,-3.9801,-.0084;1.4491,2.2329,.0114;1.1252,-1.4978,-.0339;3.637,1.9815,.0375;-3.9083,.8141,.0034;3.1071,-2.9133,-.0359;5.6181,.5484,.0348;-2.7801,3.9707,-.9106;-4.0482,3.2175,.06;-2.6909,4.0388,.8407;5.381,-1.9274,-.0016;-4.6882,-3.9537,.1318;-3.4019,-4.4817,-.9544;-3.176,-4.5842,.7897; 0.000000 2.265172 0.000000 2.324998 2.373232 0.000000 1.391523 3.625634 2.954064 0.000000 1.361269 1.337549 1.325592 2.514813 0.000000 3.480308 1.324873 2.726712 4.768727 2.273546 0.000000 2.478255 4.417899 2.926768 1.397168 3.114654 5.339168 0.000000 2.370049 4.586270 4.328486 1.401327 3.697903 5.842900 2.404578 0.000000 4.021676 2.369049 2.381342 5.088683 2.661749 1.392626 5.296204 6.348052 0.000000 3.517681 2.706055 1.333311 4.282742 2.258865 2.364866 4.194496 5.645876 1.385044 0.000000 3.721956 5.781886 4.273595 2.411446 4.494793 6.728136 1.389254 2.756897 6.653813 5.492985 0.000000 3.655008 5.910619 5.327077 2.422837 4.915541 7.130742 2.778805 1.383084 7.511476 6.660101 2.386973 0.000000 4.672479 2.409891 4.217282 6.034598 3.634572 1.491135 6.746056 6.959626 2.511808 3.752428 8.128986 8.304078 0.000000 4.198120 6.430535 5.319477 2.810041 5.253643 7.527135 2.421721 2.407863 7.657674 6.609760 1.385809 1.389674 8.836022 0.000000 4.678548 4.133773 2.353575 5.162730 3.556730 3.691338 4.701721 6.563510 2.446198 1.428204 5.818594 7.395020 4.956685 7.087895 0.000000 5.750827 5.338091 3.446259 6.067548 4.709688 4.855810 5.390808 7.461532 3.548350 2.632779 6.332751 8.156969 6.049693 7.674490 1.204585 0.000000 7.094904 6.786597 4.829947 7.268809 6.121588 6.277496 6.420206 8.637707 4.939206 4.081554 7.169038 9.195608 7.412144 8.548594 2.653364 1.448790 0.000000 1.009671 2.322814 3.187820 2.034366 1.987776 3.645556 3.334348 2.457506 4.484253 4.246616 4.445024 3.839219 4.580013 4.665196 5.514457 6.633696 8.010987 0.000000 2.760127 4.231246 2.266981 2.155046 2.896797 4.922736 1.076487 3.389539 4.625717 3.390816 2.135718 3.855087 6.393739 3.387874 3.702589 4.327511 5.344638 3.745034 0.000000 2.566814 4.517730 4.812994 2.153526 3.916985 5.834316 3.389028 1.084368 6.559006 6.067485 3.841235 2.136958 6.766898 3.385974 7.140322 8.129095 9.382555 2.202457 4.291839 0.000000 5.101442 3.349283 3.359287 6.153345 3.741576 2.164131 6.285452 7.425179 1.079838 2.157095 7.618469 8.575193 2.753069 8.674122 2.700178 3.563577 4.803537 5.542158 5.539163 7.635208 0.000000 4.601125 6.505011 4.701994 3.383219 5.177754 7.322189 2.129939 3.839496 7.056588 5.787397 1.082679 3.373074 8.772538 2.142927 5.849005 6.160781 6.799405 5.406858 2.435492 4.923855 7.944251 0.000000 4.501631 6.706439 6.340818 3.396105 5.820319 7.973040 3.861072 2.131728 8.457121 7.673121 3.374061 1.082362 9.058744 2.149225 8.456039 9.235193 10.277629 4.496503 4.937414 2.445074 9.530188 4.277011 0.000000 4.879126 2.738742 4.697305 6.244668 3.988942 2.132350 7.048032 7.065214 3.206302 4.357280 8.408291 8.420754 1.090959 9.033568 5.583173 6.681763 8.044467 4.664334 6.776708 6.784907 3.474554 9.100142 9.117854 0.000000 5.576213 3.324613 4.748202 6.898814 4.417934 2.146063 7.475910 7.910468 2.619949 3.995109 8.865063 9.229804 1.087891 9.670141 4.975523 5.946613 7.211299 5.585027 7.000476 7.784037 2.408134 9.423051 10.028081 1.765679 0.000000 4.831725 2.695386 4.705923 6.203030 3.964796 2.135801 7.031537 7.001980 3.253802 4.395026 8.389100 8.362754 1.090285 8.995268 5.639110 6.745487 8.115625 4.592256 6.780938 6.702280 3.547070 9.094841 9.048314 1.754871 1.768102 0.000000 5.279538 7.511065 6.326155 3.891704 6.323983 8.597232 3.401367 3.390307 8.685098 7.591321 2.149406 2.153020 9.915404 1.081671 7.967824 8.459131 9.220435 5.724324 4.277606 4.280417 9.685439 2.478665 2.487330 10.110231 10.741687 10.072753 0.000000 7.846932 7.267751 5.533879 8.148521 6.767766 6.581760 7.387909 9.535309 5.196081 4.591826 8.200770 10.165361 7.556124 9.573500 3.213267 2.103597 1.089558 8.715210 6.312991 10.224673 4.832801 7.866233 11.247110 8.217208 7.199995 8.268649 10.271949 0.000000 7.405282 7.237380 5.213830 7.482441 6.508167 6.795385 6.556563 8.821473 5.493673 4.579903 7.203579 9.299947 7.955938 8.581100 3.203167 2.098614 1.090419 8.339726 5.499553 9.607423 5.405466 6.758033 10.374992 8.475323 7.792560 8.736472 9.196317 1.764392 0.000000 7.328682 7.236454 5.160272 7.362211 6.465775 6.836885 6.407045 8.688976 5.548835 4.582916 7.019939 9.137941 8.030787 8.396085 3.207845 2.100545 1.090211 8.274765 5.357708 9.491712 5.504201 6.553803 10.210337 8.731228 7.884150 8.636793 8.994942 1.765513 1.761613 0.000000 C14H13N3 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 0 210.16989999999993 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;1;2;3;18;19;20;21;22;23;24;25;26;27;28;29;30/rA:30nN0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1889,-1.2747,.0012;-.8616,-2.2373,-.0002;-.6654,.1278,.0006;2.2464,-.3703,.0012;-.1608,-1.098,.0004;-2.1827,-2.1377,-.0013;2.1217,1.0212,.0177;3.533,-.9253,-.0148;-2.815,-.8969,-.003;-1.9955,.2198,-.001;3.2598,1.8178,.0172;4.656,-.118,-.0147;-2.9703,-3.4038,.0067;4.5309,1.266,.0012;-2.5518,1.5352,-.0004;-3.0185,2.6456,-.0064;-3.5742,3.9837,-.0076;1.4612,-2.247,-.0027;1.1503,1.485,.0305;3.65,-2.0033,-.0274;-3.8912,-.8094,-.0046;3.1372,2.8935,.03;5.6361,-.5771,-.0273;-2.775,-3.967,.9204;-4.0395,-3.2125,-.0538;-2.6843,-4.041,-.8305;5.4076,1.8995,.0011;-4.6543,3.9606,-.1488;-3.3672,4.4875,.937;-3.1393,4.5838,-.8072; 0.6123142 0.2866481 0.1957198 -14.35024 -14.31316 -14.31312 -10.28213 -10.24741 -10.23181 -10.22440 -10.18906 -10.18368 -10.17612 -10.17365 -10.17280 -10.17236 -10.17232 -10.16690 -10.16624 -10.16228 -1.02419 -0.94897 -0.91009 -0.85772 -0.81342 -0.78984 -0.75230 -0.74790 -0.74007 -0.71189 -0.66944 -0.65043 -0.61819 -0.59311 -0.56633 -0.54392 -0.51624 -0.49924 -0.48583 -0.47096 -0.46723 -0.45378 -0.44162 -0.43551 -0.43094 -0.43022 -0.42156 -0.42105 -0.40522 -0.39465 -0.38761 -0.36695 -0.35778 -0.34753 -0.32432 -0.31829 -0.28743 -0.28228 -0.26460 -0.26284 -0.26091 -0.21444 -0.06230 -0.03006 -0.01507 0.00156 0.01193 0.01343 0.01621 0.02954 0.03214 0.03935 0.03977 0.04000 0.04837 0.05174 0.05610 0.05663 0.06280 0.06503 0.07218 0.07461 0.07840 0.08110 0.08663 0.08757 0.09681 0.09752 0.10066 0.11259 0.11534 0.11702 0.12120 0.13137 0.13368 0.13677 0.14172 0.14267 0.15107 0.15217 0.15779 0.16167 0.16534 0.16829 0.17616 0.17694 0.18097 0.18258 0.18458 0.19231 0.19371 0.19984 0.20231 0.20380 0.20697 0.21082 0.21154 0.21412 0.21552 0.22415 0.22619 0.22775 0.23111 0.23650 0.23871 0.24263 0.24429 0.24554 0.24629 0.25078 0.25644 0.25943 0.26558 0.27547 0.27837 0.28189 0.28365 0.28638 0.29053 0.29673 0.30576 0.30890 0.31653 0.32284 0.32757 0.33774 0.33874 0.34620 0.34799 0.35097 0.35853 0.36481 0.37032 0.38645 0.39075 0.40785 0.42165 0.42683 0.43470 0.44160 0.44481 0.45681 0.46672 0.47862 0.48836 0.49968 0.50360 0.50531 0.53536 0.53622 0.53977 0.54429 0.55514 0.55785 0.57160 0.57419 0.57964 0.58293 0.59376 0.59632 0.60028 0.60158 0.60774 0.61132 0.62127 0.62747 0.63377 0.64233 0.64638 0.64906 0.66701 0.67213 0.68254 0.69367 0.69615 0.69771 0.70695 0.71474 0.71583 0.72410 0.73146 0.73415 0.74691 0.75799 0.75934 0.76447 0.78039 0.79827 0.81408 0.81832 0.82588 0.83506 0.83835 0.84773 0.85523 0.86763 0.87256 0.88729 0.88989 0.90011 0.90166 0.90588 0.92539 0.92755 0.93238 0.94333 0.94860 0.96451 0.97009 0.97760 0.98217 1.00270 1.00982 1.01417 1.01969 1.02136 1.05347 1.06109 1.06782 1.07009 1.08681 1.10177 1.10264 1.12620 1.13555 1.15296 1.15408 1.16778 1.17915 1.19644 1.20516 1.21161 1.22603 1.23495 1.27530 1.29074 1.30006 1.32209 1.33823 1.37107 1.37961 1.39367 1.41991 1.42720 1.45607 1.46295 1.47271 1.49726 1.50442 1.52048 1.52909 1.54681 1.54794 1.56488 1.56749 1.56934 1.57048 1.57752 1.57827 1.58615 1.59208 1.59904 1.61309 1.63926 1.64207 1.66036 1.66638 1.67291 1.67578 1.69575 1.71764 1.73539 1.74162 1.74755 1.75711 1.78353 1.78684 1.80039 1.81222 1.82367 1.83600 1.84211 1.86810 1.87457 1.89964 1.91753 1.92203 1.93733 1.93929 1.96041 1.96223 1.97332 1.97366 1.99047 1.99955 2.01795 2.02044 2.04644 2.05699 2.07475 2.08705 2.12134 2.14304 2.16118 2.16610 2.17697 2.18960 2.21169 2.22174 2.24427 2.28759 2.30470 2.31412 2.33003 2.34875 2.36549 2.39153 2.40383 2.41332 2.41853 2.43969 2.44694 2.45727 2.46620 2.46897 2.48720 2.50730 2.52182 2.54198 2.54629 2.55924 2.57107 2.58698 2.60497 2.61180 2.63479 2.65396 2.66179 2.66584 2.69272 2.70471 2.70794 2.73001 2.73703 2.74836 2.76502 2.77252 2.77843 2.78813 2.79645 2.80247 2.80450 2.82008 2.83024 2.83860 2.85410 2.85931 2.87839 2.88468 2.88865 2.90697 2.93449 2.95539 2.95998 2.96375 2.97069 2.97454 3.00445 3.03074 3.05111 3.07455 3.08559 3.10687 3.12237 3.18345 3.21257 3.22226 3.28775 3.31236 3.36329 3.38768 3.41654 3.46950 3.49645 3.52637 3.53586 3.55630 3.63525 3.67570 3.68634 3.72251 3.77371 3.80722 3.82113 3.82830 3.84599 3.90558 3.93732 3.94099 3.95292 3.95361 4.01066 4.06669 4.07601 4.16331 4.19946 4.29199 4.40307 4.47440 4.56485 4.80650 4.86764 4.95867 5.33892 5.39009 23.53315 23.64777 23.82595 23.92708 23.95158 23.97418 23.97827 23.97972 24.02322 24.09082 24.12607 24.12777 24.22455 25.13273 35.62624 35.73224 35.75122 1-A. -3.0001 -0.0319 0.0139 3.0003 -76.4906 -78.3502 -104.9047 -7.7302 -0.1360 0.0593 10.0912 8.2316 -18.3229 -7.7302 -0.1360 0.0593 -31.8922 54.0314 0.5167 -50.0212 7.0870 -0.7753 -14.4634 -4.0361 0.1603 0.4358 -4376.4175 -2052.7380 -133.3080 -107.0865 0.6607 -185.8698 0.0270 -1.8592 0.6631 -892.3397 -930.2917 -419.5985 0.3032 -1.6011 -10.8435 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.16989999999993 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;1;2;3;18;19;20;21;22;23;24;25;26;27;28;29;30/rA:30nN0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1862,1.2464,.0029;-.875,2.2186,.0027;-.6867,-.1723,-.0018;2.2682,.3527,.0031;-.174,1.063,.0011;-2.2075,2.123,.001;2.1571,-1.0459,.0005;3.552,.9313,.006;-2.8454,.8791,-.0023;-2.0336,-.2539,-.0035;3.3103,-1.8326,.0009;4.6896,.1345,.0064;-2.9884,3.4023,.0028;4.5796,-1.2586,.0038;-2.6091,-1.5614,-.0064;-3.1138,-2.6586,-.0089;-3.717,-3.9804,-.0127;1.443,2.2246,.0051;1.1834,-1.5073,-.0018;3.6464,2.013,.008;-3.9232,.797,-.0037;3.2039,-2.912,-.0011;5.6665,.6051,.0087;-2.7306,3.9999,-.8763;-4.0627,3.2151,0;-2.7345,3.9947,.8866;5.4668,-1.8808,.0041;-4.7898,-3.9203,.189;-3.578,-4.4633,-.9846;-3.2577,-4.6172,.7488; 0.000000 2.278955 0.000000 2.349668 2.398352 0.000000 1.403380 3.655307 3.001263 0.000000 1.372573 1.351626 1.337460 2.543434 0.000000 3.505140 1.335994 2.753451 4.813157 2.293234 0.000000 2.489521 4.455450 2.975038 1.403076 3.143527 5.393770 0.000000 2.386624 4.610282 4.380038 1.408107 3.728309 5.881483 2.419763 0.000000 4.048346 2.382657 2.401114 5.140670 2.677711 1.397964 5.360157 6.397591 0.000000 3.552231 2.730542 1.349325 4.344397 2.278625 2.383296 4.264926 5.709933 1.393815 0.000000 3.740602 5.824833 4.328133 2.421051 4.530411 6.789206 1.395914 2.774492 6.726508 5.572199 0.000000 3.675646 5.942091 5.385138 2.431226 4.951498 7.178116 2.794111 1.388996 7.571763 6.734457 2.402513 0.000000 4.698476 2.422383 4.251575 6.077228 3.659723 1.498791 6.801766 6.991608 2.527271 3.778842 8.190134 8.344564 0.000000 4.217795 6.468592 5.377165 2.817532 5.290184 7.582867 2.431743 2.419028 7.726571 6.689043 1.393046 1.397400 8.888113 0.000000 4.721090 4.158870 2.371722 5.239496 3.580087 3.706309 4.794016 6.646245 2.451961 1.428590 5.925578 7.493178 4.978241 7.195027 0.000000 5.808548 5.366520 3.474469 6.167164 4.742570 4.866752 5.512074 7.570968 3.547850 2.636151 6.476931 8.288214 6.062204 7.819675 1.207650 0.000000 7.166769 6.819542 4.866680 7.389180 6.163521 6.287398 6.566373 8.772927 4.937107 4.089159 7.348236 9.359763 7.418643 8.731683 2.660672 1.453025 0.000000 1.011321 2.317939 3.206417 2.045753 1.991025 3.651915 3.347644 2.473946 4.494525 4.269626 4.466314 3.861292 4.585238 4.687309 5.545594 6.679051 8.070249 0.000000 2.753721 4.256645 2.297689 2.153265 2.906642 4.967626 1.077525 3.399585 4.682498 3.452503 2.151662 3.871621 6.442672 3.405299 3.792832 4.448682 5.489128 3.740928 0.000000 2.576859 4.526067 4.853044 2.157756 3.936810 5.854998 3.402220 1.085755 6.590132 6.115684 3.860247 2.148729 6.778780 3.402027 7.204731 8.217294 9.494323 2.213603 4.296393 0.000000 5.129164 3.363450 3.378509 6.207363 3.758603 2.168383 6.353508 7.476376 1.080912 2.162185 7.696641 8.638298 2.767913 8.747716 2.699870 3.549150 4.781930 5.552835 5.602392 7.666685 0.000000 4.622058 6.554388 4.758418 3.396139 5.216347 7.391525 2.139569 3.859077 7.139049 5.873364 1.084632 3.389490 8.843928 2.150906 5.967768 6.322696 7.002883 5.430068 2.460821 4.944827 8.034413 0.000000 4.525950 6.737521 6.400651 3.407640 5.858453 8.019012 3.878381 2.139566 8.516336 7.747885 3.390335 1.084334 9.095740 2.157512 8.554511 9.367239 10.444078 4.523389 4.955903 2.462265 9.591640 4.293590 0.000000 4.867835 2.718228 4.727493 6.250065 3.991417 2.136731 7.079474 7.047331 3.242878 4.397966 8.442715 8.413106 1.093782 9.047888 5.630238 6.725635 8.087287 4.620288 6.812666 6.737677 3.527296 9.151915 9.100490 0.000000 5.605939 3.339831 4.782416 6.947918 4.444467 2.152706 7.539394 7.949726 2.634122 4.018836 8.935305 9.278642 1.090423 9.731488 4.992822 5.949841 7.203852 5.594029 7.058442 7.802270 2.422090 9.504926 10.073178 1.777097 0.000000 4.868900 2.719142 4.727258 6.250780 3.991914 2.136636 7.079672 7.048359 3.241836 4.397078 8.442849 8.413931 1.093801 9.048316 5.628879 6.724008 8.085645 4.621854 6.812561 6.739106 3.525755 9.151778 9.101491 1.762819 1.777037 0.000000 5.301226 7.551376 6.386313 3.901215 6.362753 8.655987 3.413338 3.402184 8.758423 7.674817 2.157051 2.159957 9.970083 1.083686 8.082196 8.615737 9.420793 5.748551 4.299695 4.298301 9.764372 2.486813 2.493962 10.126939 10.806436 10.127300 0.000000 7.902110 7.283388 5.560505 8.252854 6.795146 6.574651 7.520483 9.651810 5.181882 4.590922 8.366931 10.311884 7.543268 9.741888 3.218409 2.107208 1.093224 8.754545 6.445001 10.315387 4.800179 8.059252 11.395041 8.252562 7.174883 8.207281 10.459050 0.000000 7.501571 7.275217 5.266623 7.638548 6.564888 6.799192 6.748331 8.995507 5.481112 4.589837 7.439071 9.511829 7.949216 8.820004 3.211892 2.103455 1.094112 8.421251 5.689828 9.752904 5.362098 7.026160 10.589417 8.506144 7.756397 8.703486 9.458035 1.772181 0.000000 7.395136 7.277601 5.189484 7.469469 6.506374 6.862480 6.529539 8.815354 5.562721 4.593821 7.173034 9.289289 8.058679 8.559137 3.213873 2.105010 1.093747 8.334323 5.473445 9.600840 5.506671 6.724755 10.366439 8.784830 7.909121 8.628970 9.173873 1.773777 1.769421 0.000000 C14H13N3 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 0 210.16989999999993 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;1;2;3;18;19;20;21;22;23;24;25;26;27;28;29;30/rA:30nN0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2179,-1.2452,.0008;-.831,-2.243,.0001;-.6727,.1501,.0003;2.2886,-.3381,.0003;-.1446,-1.0787,.0004;-2.1647,-2.1641,-.0001;2.1601,1.0591,.0001;3.5795,-.9006,.0002;-2.8181,-.9282,-.0001;-2.0204,.2149,0;3.3033,1.8601,-.0003;4.7071,-.0896,-.0002;-2.9296,-3.453,-.0005;4.5797,1.3019,-.0005;-2.6122,1.5151,-.0003;-3.1305,2.6059,-.0007;-3.7502,3.9201,-.0001;1.4868,-2.2201,.0008;1.1806,1.5083,.0002;3.6874,-1.981,.0004;-3.8968,-.8596,-.0002;3.1835,2.9381,-.0005;5.6898,-.5481,-.0003;-2.6655,-4.0456,.88;-4.0061,-3.2792,.0005;-2.6671,-4.0439,-.8828;5.4591,1.9352,-.0008;-4.8219,3.8463,-.2031;-3.6185,4.4065,.971;-3.2979,4.5612,-.7622; 0.6135617 0.2782037 0.1918695 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= 467 467 467 467 467 MxSgAt= 30 MxSgA2= 30. 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= 452 RedAO= T EigKep= 1.43D-06 NBF= 452 NBsUse= 449 1.00D-06 EigRej= 8.56D-07 NBFU= 449 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= 465 464 464 464 465 MxSgAt= 30 MxSgA2= 30. 1 -1.18031330e+00 -1.25370922e-02 5.45291212e-03 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 7 7 7 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 0.003538291 0.004457720 0.000041258 0.004154686 0.011978137 0.000022251 0.007386585 -0.009568653 -0.000060464 0.002437501 -0.001249678 0.000010897 0.002741876 -0.000406210 -0.000062131 -0.008020403 0.001927756 -0.000000119 -0.004353067 -0.004165018 -0.000095144 0.002464900 0.004763379 0.000081936 -0.005543694 0.001891785 -0.000028560 -0.009244547 -0.008121199 -0.000116766 -0.000463871 -0.005119976 -0.000080804 0.004486582 0.002928029 0.000072513 -0.003081373 0.003377839 0.000143340 0.004070903 -0.003327999 -0.000005966 0.000983986 0.003161375 0.000354109 -0.001255845 -0.002754724 -0.000231149 -0.000552658 -0.000871261 0.000032336 -0.000226917 0.001478321 0.000020660 -0.000730718 0.001200964 0.000025667 -0.000636748 0.001218263 -0.000000013 -0.000618205 -0.000162661 0.000002709 -0.000059008 -0.001502881 -0.000023519 0.001363228 0.000624600 0.000020900 0.001108544 0.000727392 -0.002012584 -0.001812191 -0.000782429 0.000085126 0.001277888 0.000827460 0.001819194 0.001268202 -0.000771783 -0.000001459 -0.002440412 0.000342200 0.000359165 0.000603471 -0.000980307 -0.002228850 0.001153014 -0.001120441 0.001855465 0.011978137 0.003065010 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -705.757103143339 -705.757103803877 -0.000000660538 -705.757103810999 -0.000000007122 -705.757103810917 0.000000000083 -705.757103811273 -0.000000000356 -705.757103811279 -0.000000000006 -705.757103811298 -0.000000000020 -705.757103811 7 7.026269451357e+02 -3.729628713256e+03 1.276737952563e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324171920 LenY= 11323951490 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) PT23682.300S 2023-01-11T20:27:41.000 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 N N N 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 -0.275830 -0.103966 -0.116160 -0.412832 -0.217920 0.501028 0.703012 -0.189917 -1.094160 0.003496 -0.737717 -0.455248 -0.421464 0.023592 0.388941 0.222802 -0.293109 0.375220 0.196035 0.155756 0.172606 0.159673 0.162975 0.181513 0.170072 0.175460 0.158282 0.188704 0.189915 0.189241 -0.00000 -14.35198 -14.31726 -14.31608 -10.28630 -10.25092 -10.23474 -10.22747 -10.19126 -10.18565 -10.17917 -10.17644 -10.17543 -10.17515 -10.17493 -10.17003 -10.16919 -10.16468 -1.01684 -0.94363 -0.90517 -0.85503 -0.81183 -0.78862 -0.75136 -0.74660 -0.73858 -0.71098 -0.66700 -0.64840 -0.61734 -0.59159 -0.56372 -0.54177 -0.51428 -0.49758 -0.48555 -0.47037 -0.46275 -0.45376 -0.44127 -0.43493 -0.43057 -0.42992 -0.42213 -0.41977 -0.40385 -0.39275 -0.38856 -0.36735 -0.35632 -0.34816 -0.32286 -0.31959 -0.28711 -0.28287 -0.26641 -0.26253 -0.26100 -0.21488 -0.06536 -0.03219 -0.01720 0.00144 0.00949 0.01325 0.01624 0.02933 0.03122 0.03833 0.03962 0.03991 0.04820 0.05149 0.05562 0.05616 0.06234 0.06497 0.07123 0.07251 0.07791 0.08073 0.08618 0.08655 0.09668 0.09741 0.10007 0.11201 0.11439 0.11634 0.12076 0.13035 0.13186 0.13615 0.13916 0.14139 0.14984 0.15085 0.15580 0.15888 0.16400 0.16763 0.17480 0.17598 0.17993 0.18128 0.18323 0.19131 0.19201 0.19915 0.20139 0.20169 0.20488 0.20873 0.21055 0.21239 0.21406 0.22170 0.22354 0.22720 0.22972 0.23469 0.23555 0.24194 0.24249 0.24326 0.24469 0.24800 0.25425 0.25708 0.26386 0.27301 0.27648 0.27943 0.28090 0.28590 0.28639 0.29353 0.30068 0.30669 0.31354 0.31851 0.32645 0.33443 0.33484 0.34214 0.34425 0.34704 0.35555 0.35751 0.36751 0.38450 0.38834 0.40653 0.41907 0.42784 0.42963 0.43916 0.44455 0.45191 0.46459 0.47400 0.48227 0.49551 0.50181 0.50288 0.53093 0.53524 0.53781 0.53987 0.55395 0.55425 0.56684 0.57427 0.57797 0.57880 0.58917 0.59418 0.59585 0.60003 0.60596 0.60985 0.61835 0.62483 0.62781 0.64143 0.64450 0.64701 0.66389 0.67020 0.67771 0.68908 0.69331 0.69538 0.70398 0.71015 0.71176 0.72180 0.72757 0.72972 0.74359 0.75313 0.75539 0.76182 0.77782 0.79793 0.80941 0.81401 0.82576 0.83172 0.83633 0.84269 0.84940 0.86348 0.86894 0.88550 0.88881 0.89803 0.89950 0.90086 0.92182 0.92562 0.93091 0.94129 0.94445 0.96375 0.96974 0.97818 0.98048 1.00382 1.00717 1.01224 1.01670 1.01939 1.04941 1.05579 1.06534 1.06852 1.08328 1.09774 1.09868 1.12160 1.13227 1.14269 1.15129 1.16332 1.17446 1.19441 1.20396 1.20839 1.22172 1.23501 1.27009 1.28607 1.29564 1.31965 1.33677 1.36560 1.38048 1.39192 1.41788 1.42583 1.45201 1.45997 1.46709 1.49017 1.49932 1.51575 1.52073 1.53950 1.54237 1.56020 1.56177 1.56321 1.56632 1.57288 1.57360 1.58035 1.58482 1.59784 1.60540 1.63089 1.63879 1.65116 1.65858 1.66841 1.66877 1.68952 1.70972 1.72965 1.73229 1.74623 1.75148 1.77487 1.78386 1.79679 1.80974 1.81713 1.83007 1.83552 1.85961 1.86698 1.89482 1.91239 1.91428 1.93097 1.93460 1.95483 1.95586 1.96604 1.96772 1.98538 1.99185 2.01190 2.01406 2.03731 2.04930 2.06388 2.08305 2.11553 2.13788 2.14945 2.15354 2.17107 2.18321 2.20411 2.21541 2.23797 2.27897 2.29253 2.30313 2.31992 2.33966 2.35775 2.38329 2.39807 2.40392 2.41220 2.42993 2.43757 2.44716 2.45814 2.46411 2.48138 2.49479 2.51802 2.53817 2.54282 2.55573 2.56127 2.57476 2.59458 2.60095 2.62566 2.64402 2.65292 2.66119 2.67978 2.69322 2.70473 2.72078 2.72973 2.73147 2.75674 2.76241 2.76915 2.78526 2.79188 2.79482 2.79919 2.80940 2.82413 2.83180 2.84302 2.84821 2.86779 2.87949 2.87994 2.90204 2.91740 2.94475 2.95232 2.95644 2.96260 2.96796 2.99796 3.01310 3.04577 3.05779 3.07799 3.09465 3.10667 3.16600 3.19590 3.20577 3.27634 3.29005 3.34799 3.37085 3.39612 3.44626 3.48258 3.51498 3.51965 3.54323 3.61724 3.64982 3.67043 3.70493 3.76137 3.79919 3.81266 3.82040 3.83738 3.90095 3.92290 3.92987 3.93985 3.94651 4.00490 4.05371 4.06189 4.15876 4.19098 4.27748 4.39259 4.44950 4.55735 4.78087 4.85353 4.94071 5.31424 5.36478 23.52151 23.64269 23.80831 23.88776 23.93183 23.95749 23.96171 23.96280 24.00179 24.06565 24.09802 24.10332 24.19646 25.11323 35.60745 35.70397 35.72433 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 N N N 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 -0.275790 -0.106232 -0.117579 -0.380474 -0.214398 0.479829 0.681721 -0.170850 -1.059360 0.026382 -0.752123 -0.453555 -0.428007 0.016895 0.370023 0.218438 -0.326356 0.373822 0.195401 0.158070 0.174409 0.162398 0.165338 0.179265 0.171355 0.179381 0.160636 0.189996 0.191127 0.190235 -0.00000 -1.23181233e+00 -2.37399497e-02 3.32125774e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.1310 -0.0603 0.0084 3.1315 -74.6722 -78.5000 -105.2261 -8.0133 -0.0349 0.0385 11.4606 7.6328 -19.0934 -8.0133 -0.0349 0.0385 -35.7156 51.1616 0.5017 -52.2417 11.9942 -0.2708 -14.9910 -4.0666 0.0629 -0.3465 -4463.8533 -2058.6407 -134.0849 -132.5890 4.0450 -182.6677 -0.4860 -1.9502 2.1937 -895.4539 -957.6007 -419.5373 0.2941 -1.8363 -13.0014 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -705.7571038 3.675E-9 6.03E-6 8.3714809,5.823645,-14.1951259,5.9911865,0.0668478,0.0753305 C01 [X(C14H13N3)] -1.2320072 0.0083825 -0.0049302 -0.000004670 -0.000000445 0.000009427 0.000014153 -0.000013352 -0.000000659 -0.000012572 -0.000007665 0.000002295 0.000000910 0.000001149 -0.000005079 -0.000003468 0.000023823 -0.000002731 -0.000023568 -0.000012409 -0.000002007 0.000001208 0.000002710 0.000000095 0.000000800 0.000005218 0.000000018 0.000002590 0.000013526 -0.000000258 0.000012485 -0.000009677 -0.000002764 0.000002532 0.000003796 0.000000188 -0.000001059 0.000009677 0.000000184 -0.000001222 -0.000001578 0.000001963 -0.000000164 0.000003906 -0.000000071 0.000001202 -0.000004679 0.000000806 0.000004223 -0.000003478 -0.000000184 0.000007375 -0.000005250 0.000000265 -0.000001977 0.000001595 -0.000001322 0.000001140 0.000002378 0.000000308 -0.000003160 0.000004769 -0.000000180 -0.000001653 -0.000006416 0.000000652 0.000004084 0.000003978 0.000000112 -0.000000066 0.000005804 -0.000000059 -0.000005611 -0.000004364 -0.000000957 -0.000004599 -0.000004708 -0.000000068 -0.000005174 -0.000003194 -0.000000948 0.000002954 0.000007452 0.000000121 0.000003846 -0.000006145 0.000000654 0.000004428 -0.000003344 0.000000101 0.000005034 -0.000003076 0.000000099 210.16989999999993 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;1;2;3;18;19;20;21;22;23;24;25;26;27;28;29;30/rA:30nN0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1862,1.2464,.0029;-.875,2.2186,.0027;-.6867,-.1723,-.0018;2.2682,.3527,.0031;-.174,1.063,.0011;-2.2075,2.123,.001;2.1571,-1.0459,.0005;3.552,.9313,.006;-2.8454,.8791,-.0023;-2.0336,-.2539,-.0035;3.3103,-1.8326,.0009;4.6896,.1345,.0064;-2.9884,3.4023,.0028;4.5796,-1.2586,.0038;-2.6091,-1.5614,-.0064;-3.1138,-2.6586,-.0089;-3.717,-3.9804,-.0127;1.443,2.2246,.0051;1.1834,-1.5073,-.0018;3.6464,2.013,.008;-3.9232,.797,-.0037;3.2039,-2.912,-.0011;5.6665,.6051,.0087;-2.7306,3.9999,-.8763;-4.0627,3.2151,0;-2.7345,3.9947,.8866;5.4668,-1.8808,.0041;-4.7898,-3.9203,.189;-3.578,-4.4633,-.9846;-3.2577,-4.6172,.7488; Gaussian 16 GINC-GALAPAGAR APULGAR Optimization mepanipyrim CONF3 water EM64L-G16RevC.01 84 C1[X(C14H13N3)] 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 0 210.16989999999993 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;1;2;3;18;19;20;21;22;23;24;25;26;27;28;29;30/rA:30nN0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1862,1.2464,.0029;-.875,2.2186,.0027;-.6867,-.1723,-.0018;2.2682,.3527,.0031;-.174,1.063,.0011;-2.2075,2.123,.001;2.1571,-1.0459,.0005;3.552,.9313,.006;-2.8454,.8791,-.0023;-2.0336,-.2539,-.0035;3.3103,-1.8326,.0009;4.6896,.1345,.0064;-2.9884,3.4023,.0028;4.5796,-1.2586,.0038;-2.6091,-1.5614,-.0064;-3.1138,-2.6586,-.0089;-3.717,-3.9804,-.0127;1.443,2.2246,.0051;1.1834,-1.5073,-.0018;3.6464,2.013,.008;-3.9232,.797,-.0037;3.2039,-2.912,-.0011;5.6665,.6051,.0087;-2.7306,3.9999,-.8763;-4.0627,3.2151,0;-2.7345,3.9947,.8866;5.4668,-1.8808,.0041;-4.7898,-3.9203,.189;-3.578,-4.4633,-.9846;-3.2577,-4.6172,.7488; Optimization mepanipyrim CONF3 water 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 14 14 14 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 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 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 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/apulgar/almacen/pesticidas/D/mepanipyrim/gaussian/water/CONF3/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 1 1 1 2 2 3 3 4 4 6 6 7 7 8 8 9 9 10 11 11 12 12 13 13 13 14 15 16 17 17 17 4 5 18 5 6 5 10 7 8 9 13 11 19 12 20 10 21 15 14 22 14 23 24 25 26 27 16 17 28 29 30 1.4034 1.3726 1.0113 1.3516 1.336 1.3375 1.3493 1.4031 1.4081 1.398 1.4988 1.3959 1.0775 1.389 1.0858 1.3938 1.0809 1.4286 1.393 1.0846 1.3974 1.0843 1.0938 1.0904 1.0938 1.0837 1.2077 1.453 1.0932 1.0941 1.0937 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 4 4 5 5 5 1 1 7 1 1 2 2 2 9 4 4 11 4 4 12 6 6 10 3 3 9 7 7 14 8 8 14 6 6 6 24 24 25 11 11 12 16 16 16 28 28 29 1 1 1 2 3 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 13 13 13 13 13 13 14 14 14 17 17 17 17 17 17 5 18 18 6 10 7 8 8 2 3 3 9 13 13 11 19 19 12 20 20 10 21 21 9 15 15 14 22 22 14 23 23 24 25 26 25 26 26 12 27 27 28 29 30 29 30 30 132.7613 114.8495 112.3892 117.1345 116.0075 125.0145 116.1808 118.8047 113.5549 120.224 126.221 121.2514 117.2985 121.4501 119.759 119.891 120.3499 120.7287 119.2547 120.0165 117.2292 121.5032 121.2677 122.1564 117.2215 120.6221 121.3644 118.6695 119.9661 120.49 119.2673 120.2428 110.0279 111.5148 110.0193 108.9007 107.3809 108.894 118.8531 120.6219 120.525 110.9108 110.5512 110.6998 108.2311 108.4004 107.9471 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A48 A49 A50 A51 10 15 10 15 15 16 15 16 16 17 16 17 11 22 11 22 -1 -1 -2 -2 180.9465 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 179.829 179.9967 180.0392 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 5 5 18 18 4 4 18 18 6 6 5 5 10 10 5 5 1 1 8 8 1 1 7 7 2 2 13 13 2 2 2 9 9 9 4 4 19 19 4 4 20 20 6 6 21 21 3 3 3 9 9 9 7 7 22 22 8 8 23 23 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 4 4 4 4 5 5 5 5 5 5 6 6 5 5 10 10 7 7 7 7 8 8 8 8 9 9 9 9 13 13 13 13 13 13 11 11 11 11 12 12 12 12 10 10 10 10 17 17 17 17 17 17 14 14 14 14 14 14 14 14 7 8 7 8 2 3 2 3 1 3 9 13 1 2 9 15 11 19 11 19 12 20 12 20 10 21 10 21 24 25 26 24 25 26 14 22 14 22 14 23 14 23 3 15 3 15 28 29 30 28 29 30 12 27 12 27 11 27 11 27 0.0434 -179.9607 179.9896 -0.0144 179.9536 -0.05 0.0063 -179.9973 179.9916 -0.0046 -0.0005 179.9921 -179.9942 0.0018 0.006 -179.9895 179.9962 -0.003 0.0003 -179.9988 -179.9962 0.0037 0.0 179.9999 0.0075 -179.9957 -179.9848 0.012 58.9792 179.9299 -59.1338 -121.0283 -0.0776 120.8587 -0.0005 -179.9998 179.9987 -0.0006 -0.0002 -179.9999 179.9999 0.0002 -0.0104 179.9849 179.9928 -0.0119 168.5666 -71.479 48.2268 -11.4412 108.5133 -131.781 0.0002 -179.9992 179.9995 0.0001 0.0001 179.9995 179.9998 -0.0008 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00022 0.00046 0.00235 0.00458 0.00998 0.01152 0.01631 0.01768 0.01788 0.01862 0.01935 0.02141 0.02264 0.02299 0.02436 0.02522 0.02683 0.02737 0.02857 0.02987 0.04368 0.04512 0.04781 0.04938 0.05264 0.05387 0.05638 0.08191 0.09931 0.10647 0.11100 0.11216 0.11772 0.12083 0.12136 0.12251 0.12562 0.13389 0.14119 0.14971 0.15049 0.15450 0.16757 0.17497 0.18892 0.19321 0.19660 0.20533 0.21010 0.21961 0.22151 0.24576 0.28436 0.31555 0.32209 0.33212 0.33283 0.33288 0.33381 0.33504 0.33922 0.34460 0.34923 0.35371 0.35557 0.35748 0.35843 0.36149 0.36410 0.36642 0.36909 0.39788 0.41490 0.44020 0.45380 0.45972 0.46325 0.46893 0.48954 0.49949 0.51670 0.54884 0.60468 1.05074 Angle between quadratic step and forces= 82.75 degrees. 1 2 0.00072166 0.00000050 0.00000040 0.00000002 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 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 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 2.65200 2.59379 1.91112 2.55420 2.52466 2.52743 2.54986 2.65143 2.66094 2.64177 2.83230 2.63789 2.03623 2.62482 2.05178 2.63393 2.04263 2.69964 2.63248 2.04966 2.64070 2.04909 2.06695 2.06060 2.06698 2.04787 2.28213 2.74582 2.06589 2.06757 2.06688 2.31712 2.00450 1.96156 2.04438 2.02471 2.18191 2.02774 2.07353 1.98191 2.09831 2.20297 2.11624 2.04725 2.11970 2.09019 2.09249 2.10050 2.10711 2.08139 2.09468 2.04604 2.12063 2.11652 2.13203 2.04590 2.10525 2.11821 2.07117 2.09380 2.10295 2.08161 2.09863 1.92035 1.94630 1.92020 1.90068 1.87415 1.90056 2.07438 2.10525 2.10356 1.93576 1.92948 1.93208 1.88899 1.89194 1.88403 3.15811 3.13861 3.14153 3.14228 0.00076 -3.14091 3.14141 -0.00025 3.14078 -0.00087 0.00011 -3.14154 3.14145 -0.00008 -0.00001 3.14145 -3.14149 0.00003 0.00010 -3.14141 3.14153 -0.00005 0.00001 -3.14157 -3.14153 0.00006 -0.00000 3.14159 0.00013 -3.14152 -3.14133 0.00021 1.02938 3.14037 -1.03208 -2.11234 -0.00135 2.10938 -0.00001 -3.14159 3.14157 -0.00001 -0.00000 -3.14159 3.14159 0.00000 -0.00018 3.14133 3.14147 -0.00021 2.94204 -1.24754 0.84172 -0.19969 1.89391 -2.30001 0.00000 -3.14158 3.14158 0.00000 0.00000 3.14158 3.14159 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00006 0.00005 0.00004 -0.00004 -0.00000 0.00001 -0.00005 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00004 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00002 0.00000 -0.00002 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00003 -0.00003 -0.00001 -0.00001 -0.00003 0.00004 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00002 -0.00002 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00002 -0.00002 -0.00007 0.00000 0.00006 -0.00006 0.00001 0.00005 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00002 -0.00003 0.00001 0.00002 -0.00000 0.00002 -0.00001 0.00000 -0.00099 -0.00091 0.00018 0.00026 0.00101 0.00108 -0.00015 -0.00007 0.00005 -0.00003 0.00000 0.00012 -0.00004 0.00005 -0.00004 0.00002 0.00006 0.00004 -0.00003 -0.00004 -0.00006 -0.00006 0.00001 0.00001 0.00000 -0.00003 -0.00012 -0.00016 0.00138 0.00126 0.00137 0.00150 0.00138 0.00149 0.00002 0.00001 0.00003 0.00002 0.00001 -0.00001 0.00001 -0.00000 0.00001 -0.00005 0.00005 -0.00001 -0.00192 -0.00198 -0.00194 -0.00186 -0.00192 -0.00188 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00006 0.00005 0.00004 -0.00004 -0.00000 0.00001 -0.00005 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00004 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00002 0.00000 -0.00002 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00003 -0.00003 -0.00001 -0.00001 -0.00003 0.00004 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00002 -0.00002 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00002 -0.00002 -0.00007 0.00000 0.00006 -0.00006 0.00001 0.00005 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00002 -0.00003 0.00001 0.00002 -0.00000 0.00002 -0.00001 0.00000 -0.00099 -0.00091 0.00018 0.00026 0.00101 0.00108 -0.00015 -0.00007 0.00005 -0.00003 0.00000 0.00012 -0.00004 0.00005 -0.00004 0.00002 0.00006 0.00004 -0.00003 -0.00004 -0.00006 -0.00006 0.00001 0.00001 0.00000 -0.00003 -0.00012 -0.00016 0.00138 0.00126 0.00137 0.00150 0.00138 0.00149 0.00002 0.00001 0.00003 0.00002 0.00001 -0.00001 0.00001 -0.00000 0.00001 -0.00005 0.00005 -0.00001 -0.00192 -0.00198 -0.00194 -0.00186 -0.00192 -0.00188 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00001 2.65201 2.59379 1.91112 2.55414 2.52471 2.52747 2.54981 2.65143 2.66094 2.64172 2.83230 2.63790 2.03623 2.62482 2.05178 2.63397 2.04263 2.69965 2.63247 2.04966 2.64071 2.04909 2.06696 2.06060 2.06697 2.04787 2.28213 2.74582 2.06590 2.06757 2.06688 2.31713 2.00449 1.96156 2.04439 2.02472 2.18192 2.02773 2.07354 1.98194 2.09828 2.20297 2.11623 2.04722 2.11974 2.09019 2.09248 2.10051 2.10711 2.08138 2.09469 2.04604 2.12065 2.11650 2.13203 2.04591 2.10525 2.11820 2.07118 2.09380 2.10295 2.08162 2.09862 1.92028 1.94630 1.92026 1.90062 1.87416 1.90061 2.07438 2.10526 2.10355 1.93575 1.92947 1.93209 1.88896 1.89195 1.88406 3.15811 3.13862 3.14153 3.14228 -0.00024 3.14137 -3.14159 0.00001 -3.14140 0.00021 -0.00004 3.14157 3.14150 -0.00011 -0.00000 3.14158 -3.14153 0.00008 0.00007 -3.14139 3.14158 -0.00001 -0.00002 3.14157 -3.14159 0.00000 0.00001 -3.14158 0.00014 -3.14155 -3.14145 0.00005 1.03076 -3.14156 -1.03071 -2.11085 0.00002 2.11087 0.00001 -3.14158 -3.14158 0.00001 0.00000 3.14159 -3.14159 0.00000 -0.00017 3.14128 3.14151 -0.00022 2.94012 -1.24952 0.83977 -0.20155 1.89200 -2.30189 0.00000 -3.14159 -3.14159 0.00000 -0.00001 3.14158 3.14159 -0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000002 0.002807 0.000722 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.102385e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 469 A 452 A 452 716 469 59 59 1044.5206391065 30 30 30 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 -0.0207909908 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 2.278955 0.000000 2.349668 2.398352 0.000000 1.403380 3.655307 3.001263 0.000000 1.372573 1.351626 1.337460 2.543434 0.000000 3.505140 1.335994 2.753451 4.813157 2.293234 0.000000 2.489521 4.455450 2.975038 1.403076 3.143527 5.393770 0.000000 2.386624 4.610282 4.380038 1.408107 3.728309 5.881483 2.419763 0.000000 4.048346 2.382657 2.401114 5.140670 2.677711 1.397964 5.360157 6.397591 0.000000 3.552231 2.730542 1.349325 4.344397 2.278625 2.383296 4.264926 5.709933 1.393815 0.000000 3.740602 5.824833 4.328133 2.421051 4.530411 6.789206 1.395914 2.774492 6.726508 5.572199 0.000000 3.675646 5.942091 5.385138 2.431226 4.951498 7.178116 2.794111 1.388996 7.571763 6.734457 2.402513 0.000000 4.698476 2.422383 4.251575 6.077228 3.659723 1.498791 6.801766 6.991608 2.527271 3.778842 8.190134 8.344564 0.000000 4.217795 6.468592 5.377165 2.817532 5.290184 7.582867 2.431743 2.419028 7.726571 6.689043 1.393046 1.397400 8.888113 0.000000 4.721090 4.158870 2.371722 5.239496 3.580087 3.706309 4.794016 6.646245 2.451961 1.428590 5.925578 7.493178 4.978241 7.195027 0.000000 5.808548 5.366520 3.474469 6.167164 4.742570 4.866752 5.512074 7.570968 3.547850 2.636151 6.476931 8.288214 6.062204 7.819675 1.207650 0.000000 7.166769 6.819542 4.866680 7.389180 6.163521 6.287398 6.566373 8.772927 4.937107 4.089159 7.348236 9.359763 7.418643 8.731683 2.660672 1.453025 0.000000 1.011321 2.317939 3.206417 2.045753 1.991025 3.651915 3.347644 2.473946 4.494525 4.269626 4.466314 3.861292 4.585238 4.687309 5.545594 6.679051 8.070249 0.000000 2.753721 4.256645 2.297689 2.153265 2.906642 4.967626 1.077525 3.399585 4.682498 3.452503 2.151662 3.871621 6.442672 3.405299 3.792832 4.448682 5.489128 3.740928 0.000000 2.576859 4.526067 4.853044 2.157756 3.936810 5.854998 3.402220 1.085755 6.590132 6.115684 3.860247 2.148729 6.778780 3.402027 7.204731 8.217294 9.494323 2.213603 4.296393 0.000000 5.129164 3.363450 3.378509 6.207363 3.758603 2.168383 6.353508 7.476376 1.080912 2.162185 7.696641 8.638298 2.767913 8.747716 2.699870 3.549150 4.781930 5.552835 5.602392 7.666685 0.000000 4.622058 6.554388 4.758418 3.396139 5.216347 7.391525 2.139569 3.859077 7.139049 5.873364 1.084632 3.389490 8.843928 2.150906 5.967768 6.322696 7.002883 5.430068 2.460821 4.944827 8.034413 0.000000 4.525950 6.737521 6.400651 3.407640 5.858453 8.019012 3.878381 2.139566 8.516336 7.747885 3.390335 1.084334 9.095740 2.157512 8.554511 9.367239 10.444078 4.523389 4.955903 2.462265 9.591640 4.293590 0.000000 4.867835 2.718228 4.727493 6.250065 3.991417 2.136731 7.079474 7.047331 3.242878 4.397966 8.442715 8.413106 1.093782 9.047888 5.630238 6.725635 8.087287 4.620288 6.812666 6.737677 3.527296 9.151915 9.100490 0.000000 5.605939 3.339831 4.782416 6.947918 4.444467 2.152706 7.539394 7.949726 2.634122 4.018836 8.935305 9.278642 1.090423 9.731488 4.992822 5.949841 7.203852 5.594029 7.058442 7.802270 2.422090 9.504926 10.073178 1.777097 0.000000 4.868900 2.719142 4.727258 6.250780 3.991914 2.136636 7.079672 7.048359 3.241836 4.397078 8.442849 8.413931 1.093801 9.048316 5.628879 6.724008 8.085645 4.621854 6.812561 6.739106 3.525755 9.151778 9.101491 1.762819 1.777037 0.000000 5.301226 7.551376 6.386313 3.901215 6.362753 8.655987 3.413338 3.402184 8.758423 7.674817 2.157051 2.159957 9.970083 1.083686 8.082196 8.615737 9.420793 5.748551 4.299695 4.298301 9.764372 2.486813 2.493962 10.126939 10.806436 10.127300 0.000000 7.902110 7.283388 5.560505 8.252854 6.795146 6.574651 7.520483 9.651810 5.181882 4.590922 8.366931 10.311884 7.543268 9.741888 3.218409 2.107208 1.093224 8.754545 6.445001 10.315387 4.800179 8.059252 11.395041 8.252562 7.174883 8.207281 10.459050 0.000000 7.501571 7.275217 5.266623 7.638548 6.564888 6.799192 6.748331 8.995507 5.481112 4.589837 7.439071 9.511829 7.949216 8.820004 3.211892 2.103455 1.094112 8.421251 5.689828 9.752904 5.362098 7.026160 10.589417 8.506144 7.756397 8.703486 9.458035 1.772181 0.000000 7.395136 7.277601 5.189484 7.469469 6.506374 6.862480 6.529539 8.815354 5.562721 4.593821 7.173034 9.289289 8.058679 8.559137 3.213873 2.105010 1.093747 8.334323 5.473445 9.600840 5.506671 6.724755 10.366439 8.784830 7.909121 8.628970 9.173873 1.773777 1.769421 0.000000 C14H13N3 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 0 210.16989999999993 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;1;2;3;18;19;20;21;22;23;24;25;26;27;28;29;30/rA:30nN0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2179,-1.2452,.0008;-.831,-2.243,.0001;-.6727,.1501,.0003;2.2886,-.3381,.0003;-.1446,-1.0787,.0004;-2.1647,-2.1641,-.0001;2.1601,1.0591,.0001;3.5795,-.9006,.0002;-2.8181,-.9282,-.0001;-2.0204,.2149,0;3.3033,1.8601,-.0003;4.7071,-.0896,-.0002;-2.9296,-3.453,-.0005;4.5797,1.3019,-.0005;-2.6122,1.5151,-.0003;-3.1305,2.6059,-.0007;-3.7502,3.9201,-.0001;1.4868,-2.2201,.0008;1.1806,1.5083,.0002;3.6874,-1.981,.0004;-3.8968,-.8596,-.0002;3.1835,2.9381,-.0005;5.6898,-.5481,-.0003;-2.6655,-4.0456,.88;-4.0061,-3.2792,.0005;-2.6671,-4.0439,-.8828;5.4591,1.9352,-.0008;-4.8219,3.8463,-.2031;-3.6185,4.4065,.971;-3.2979,4.5612,-.7622; 0.6135617 0.2782037 0.1918695 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= 452 RedAO= T EigKep= 1.43D-06 NBF= 452 NBsUse= 449 1.00D-06 EigRej= 8.56D-07 NBFU= 449 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= 466 466 466 466 466 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -705.757103811340 -705.757103811 1 7.026269450323e+02 -3.729628713453e+03 1.276737952864e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324171920 LenY= 11323951490 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= 30. Will process 31 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) 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. 9277 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=5292606462. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 102378 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 2.47D-14 1.08D-09 XBig12= 3.32D+02 1.23D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 2.47D-14 1.08D-09 XBig12= 6.24D+01 1.07D+00. 90 vectors produced by pass 2 Test12= 2.47D-14 1.08D-09 XBig12= 6.64D-01 8.77D-02. 90 vectors produced by pass 3 Test12= 2.47D-14 1.08D-09 XBig12= 2.73D-03 6.44D-03. 90 vectors produced by pass 4 Test12= 2.47D-14 1.08D-09 XBig12= 6.12D-06 1.72D-04. 86 vectors produced by pass 5 Test12= 2.47D-14 1.08D-09 XBig12= 1.05D-08 8.82D-06. 35 vectors produced by pass 6 Test12= 2.47D-14 1.08D-09 XBig12= 1.34D-11 3.38D-07. 3 vectors produced by pass 7 Test12= 2.47D-14 1.08D-09 XBig12= 1.97D-14 1.45D-08. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 574 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 295.18 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 375.586 -5.574 358.499 -0.114 0.264 151.451 369.990 -12.268 383.767 -0.112 0.287 158.940 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT12185.400S 2023-01-11T20:53:18.000 -14.35198 -14.31726 -14.31608 -10.28630 -10.25092 -10.23474 -10.22747 -10.19126 -10.18565 -10.17917 -10.17644 -10.17543 -10.17515 -10.17493 -10.17003 -10.16919 -10.16468 -1.01684 -0.94363 -0.90517 -0.85503 -0.81183 -0.78862 -0.75136 -0.74660 -0.73858 -0.71098 -0.66700 -0.64840 -0.61734 -0.59159 -0.56372 -0.54177 -0.51428 -0.49758 -0.48555 -0.47037 -0.46275 -0.45376 -0.44127 -0.43493 -0.43057 -0.42992 -0.42213 -0.41977 -0.40385 -0.39275 -0.38856 -0.36735 -0.35632 -0.34816 -0.32286 -0.31959 -0.28711 -0.28287 -0.26641 -0.26253 -0.26100 -0.21488 -0.06536 -0.03219 -0.01720 0.00144 0.00949 0.01325 0.01624 0.02933 0.03122 0.03833 0.03962 0.03991 0.04820 0.05149 0.05562 0.05616 0.06234 0.06497 0.07123 0.07251 0.07791 0.08073 0.08618 0.08655 0.09668 0.09741 0.10007 0.11201 0.11439 0.11634 0.12076 0.13035 0.13186 0.13615 0.13916 0.14139 0.14984 0.15085 0.15580 0.15888 0.16400 0.16763 0.17480 0.17598 0.17993 0.18128 0.18323 0.19131 0.19201 0.19915 0.20139 0.20169 0.20488 0.20873 0.21055 0.21239 0.21406 0.22170 0.22354 0.22720 0.22972 0.23469 0.23555 0.24194 0.24249 0.24326 0.24469 0.24800 0.25425 0.25708 0.26386 0.27301 0.27648 0.27943 0.28090 0.28590 0.28639 0.29353 0.30068 0.30669 0.31354 0.31851 0.32645 0.33443 0.33484 0.34214 0.34425 0.34704 0.35555 0.35751 0.36751 0.38450 0.38834 0.40653 0.41907 0.42784 0.42963 0.43916 0.44455 0.45191 0.46459 0.47400 0.48227 0.49551 0.50181 0.50288 0.53093 0.53524 0.53781 0.53987 0.55395 0.55425 0.56684 0.57427 0.57797 0.57880 0.58917 0.59418 0.59585 0.60003 0.60596 0.60985 0.61835 0.62483 0.62781 0.64143 0.64450 0.64701 0.66389 0.67020 0.67771 0.68908 0.69331 0.69538 0.70398 0.71015 0.71176 0.72180 0.72757 0.72972 0.74359 0.75313 0.75539 0.76182 0.77782 0.79793 0.80941 0.81401 0.82576 0.83172 0.83633 0.84269 0.84940 0.86348 0.86894 0.88550 0.88881 0.89803 0.89950 0.90086 0.92182 0.92562 0.93091 0.94129 0.94445 0.96375 0.96974 0.97818 0.98048 1.00382 1.00717 1.01224 1.01670 1.01939 1.04941 1.05579 1.06534 1.06852 1.08328 1.09774 1.09868 1.12160 1.13227 1.14269 1.15129 1.16332 1.17446 1.19441 1.20396 1.20839 1.22172 1.23501 1.27009 1.28607 1.29564 1.31965 1.33677 1.36560 1.38048 1.39192 1.41788 1.42583 1.45201 1.45997 1.46709 1.49017 1.49932 1.51575 1.52073 1.53950 1.54237 1.56020 1.56177 1.56321 1.56632 1.57288 1.57360 1.58035 1.58482 1.59784 1.60540 1.63089 1.63879 1.65116 1.65858 1.66841 1.66877 1.68952 1.70972 1.72965 1.73229 1.74623 1.75148 1.77487 1.78386 1.79679 1.80974 1.81713 1.83007 1.83552 1.85961 1.86698 1.89482 1.91239 1.91428 1.93097 1.93460 1.95483 1.95586 1.96604 1.96772 1.98538 1.99185 2.01190 2.01406 2.03731 2.04930 2.06388 2.08305 2.11553 2.13788 2.14945 2.15354 2.17107 2.18321 2.20411 2.21541 2.23797 2.27897 2.29253 2.30313 2.31992 2.33966 2.35775 2.38329 2.39807 2.40392 2.41220 2.42993 2.43757 2.44716 2.45814 2.46411 2.48138 2.49479 2.51802 2.53817 2.54282 2.55573 2.56127 2.57476 2.59458 2.60095 2.62566 2.64402 2.65292 2.66119 2.67978 2.69322 2.70473 2.72078 2.72973 2.73147 2.75674 2.76241 2.76915 2.78526 2.79188 2.79482 2.79919 2.80940 2.82413 2.83180 2.84302 2.84821 2.86779 2.87949 2.87994 2.90204 2.91740 2.94475 2.95232 2.95644 2.96260 2.96796 2.99796 3.01310 3.04577 3.05779 3.07799 3.09465 3.10667 3.16600 3.19590 3.20577 3.27634 3.29005 3.34799 3.37085 3.39612 3.44626 3.48258 3.51498 3.51965 3.54323 3.61724 3.64982 3.67043 3.70493 3.76137 3.79919 3.81266 3.82040 3.83738 3.90095 3.92290 3.92987 3.93985 3.94651 4.00490 4.05371 4.06189 4.15876 4.19098 4.27748 4.39259 4.44950 4.55735 4.78087 4.85353 4.94071 5.31424 5.36478 23.52151 23.64269 23.80831 23.88776 23.93183 23.95749 23.96171 23.96280 24.00179 24.06565 24.09802 24.10332 24.19646 25.11323 35.60745 35.70397 35.72433 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 N N N 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 -0.275789 -0.106232 -0.117579 -0.380473 -0.214398 0.479829 0.681721 -0.170851 -1.059360 0.026382 -0.752123 -0.453555 -0.428007 0.016895 0.370023 0.218439 -0.326356 0.373822 0.195401 0.158070 0.174409 0.162398 0.165338 0.179265 0.171355 0.179381 0.160636 0.189996 0.191127 0.190235 -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 N N N C C C C C C C C C C C C C C 0.098032 -0.106232 -0.117579 -0.380473 -0.214398 0.479829 0.877123 -0.012781 -0.884951 0.026382 -0.589725 -0.288217 0.101995 0.177531 0.370023 0.218439 0.245002 -0.00000 -1.23181331e+00 -2.37394206e-02 3.32120118e-03 3.75586485e+02 -5.57362585e+00 3.58498674e+02 -1.13787440e-01 2.64346543e-01 1.51451374e+02 -6.5137 -0.0006 0.0002 0.0006 3.6405 5.9818 31.4848 39.8750 49.6050 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 31.2004 39.7702 49.5986 56.1893 74.2388 86.7151 118.2008 164.5020 194.0718 241.6512 247.4594 253.2167 268.8630 319.7540 407.7971 415.3556 419.8029 421.3193 515.7829 554.3979 566.3842 575.1375 603.6974 622.8485 634.1230 695.9544 706.0288 726.4376 766.8847 798.1653 846.5944 848.1873 854.5067 871.9211 916.0459 985.5477 989.7829 1004.1697 1007.5692 1016.1731 1041.0233 1044.5215 1048.2501 1053.7439 1058.2838 1096.4642 1129.0913 1175.7652 1199.8553 1210.0085 1239.8453 1266.6379 1322.8233 1352.9888 1365.5801 1384.6873 1399.4326 1406.7852 1445.2449 1447.6698 1454.6704 1461.6561 1469.5021 1479.2455 1516.7461 1550.8852 1571.7957 1600.9004 1630.1281 1636.2422 2328.6225 3028.5399 3035.5184 3090.2800 3092.7686 3096.9738 3125.5487 3162.7384 3169.7145 3179.0799 3193.0019 3218.1182 3247.8261 3592.2101 3.7166 4.9907 4.0335 1.0144 1.6687 1.7147 4.6087 5.3285 3.5892 5.7727 4.0160 4.7963 4.2472 4.8826 4.8032 4.9348 3.3248 4.7667 2.8027 5.4484 7.4837 1.1693 3.2233 6.2534 6.3849 5.1588 2.0700 6.6733 1.7076 4.5461 1.2564 5.2657 1.5358 5.7671 1.4289 5.4120 1.3471 1.2771 6.1723 2.7582 1.4219 2.1625 1.4198 1.6279 2.3379 1.8295 2.5886 1.0900 1.1399 1.6995 4.0953 4.5712 2.9185 1.9621 4.3612 1.7884 1.2790 1.6431 1.0382 1.0380 3.8469 1.0420 1.2295 2.8595 2.2348 3.2028 4.8486 4.7951 3.2889 5.6533 11.9318 1.0347 1.0372 1.1014 1.1007 1.1022 1.1026 1.0875 1.0887 1.0931 1.0976 1.0942 1.0922 1.0769 0.0021 0.0047 0.0058 0.0019 0.0054 0.0076 0.0379 0.0850 0.0796 0.1986 0.1449 0.1812 0.1809 0.2941 0.4706 0.5016 0.3452 0.4985 0.4393 0.9866 1.4144 0.2279 0.6921 1.4293 1.5127 1.4722 0.6080 2.0748 0.5917 1.7064 0.5306 2.2320 0.6607 2.5832 0.7065 3.0972 0.7775 0.7588 3.6919 1.6781 0.9079 1.3901 0.9192 1.0650 1.5427 1.2959 1.9444 0.8878 0.9669 1.4660 3.7091 4.3210 3.0089 2.1163 4.7918 2.0203 1.4758 1.9159 1.2776 1.2817 4.7962 1.3116 1.5643 3.6865 3.0291 4.5388 7.0577 7.2406 5.1493 8.9176 38.1201 5.5913 5.6311 6.1969 6.2034 6.2288 6.3461 6.4092 6.4447 6.5092 6.5934 6.6764 6.7880 8.1873 0.0097 3.5140 2.0608 0.1214 2.7842 0.8384 4.4036 9.7744 0.9523 5.6824 5.7074 0.0950 0.8769 4.4175 7.5584 0.2168 0.2155 1.5010 30.5443 7.8176 1.7234 106.7612 26.6164 6.6219 12.5634 16.4346 58.2057 31.8118 127.9107 11.5928 0.0008 0.5576 50.4701 36.0563 14.5018 9.3593 0.0385 0.8403 1.8782 28.5062 6.5369 17.4463 6.8316 13.3596 8.2771 19.3066 0.6784 1.5722 25.7362 28.5873 80.5639 123.3946 22.1294 0.2153 736.8754 89.8934 49.5763 1.1311 17.2310 20.3036 614.1810 17.0197 270.6199 20.4622 442.2532 1640.5425 110.5084 748.8941 186.0643 67.4288 260.0708 10.2981 11.5321 3.5321 11.6860 4.6371 23.4759 8.4712 2.9457 27.7018 21.5026 0.0387 6.7254 126.9101 -0.00 -0.00 -0.05 -0.00 -0.00 0.02 -0.00 -0.00 -0.03 -0.00 0.00 -0.02 -0.00 -0.00 -0.01 -0.00 -0.00 0.05 -0.00 0.00 0.23 -0.00 0.00 -0.23 -0.00 -0.00 0.04 -0.00 -0.00 -0.01 -0.00 0.00 0.26 -0.00 0.00 -0.19 -0.00 -0.00 0.09 -0.00 0.00 0.06 -0.00 -0.00 -0.03 0.00 0.00 -0.07 0.00 0.00 -0.11 0.00 -0.00 -0.10 -0.00 -0.00 0.39 0.00 0.00 -0.41 -0.00 -0.00 0.05 -0.00 0.00 0.46 -0.00 0.00 -0.35 0.01 0.03 0.11 -0.00 -0.00 0.09 -0.01 -0.03 0.11 -0.00 0.00 0.09 0.00 -0.01 -0.11 0.00 0.03 -0.13 0.00 -0.03 -0.13 -0.00 -0.00 0.29 0.00 -0.00 0.07 -0.00 -0.00 0.17 -0.00 0.00 0.13 -0.00 -0.00 0.17 0.00 -0.00 -0.08 -0.00 0.00 0.13 -0.00 0.00 -0.02 -0.00 -0.00 -0.12 -0.00 -0.00 0.02 -0.00 0.00 -0.05 -0.00 0.00 -0.19 0.00 -0.00 -0.22 -0.00 0.00 -0.22 -0.00 -0.00 0.00 0.00 -0.00 -0.02 0.00 0.00 -0.04 0.00 0.00 0.27 -0.00 -0.00 0.25 0.00 0.00 -0.01 -0.00 -0.00 -0.24 -0.00 0.00 -0.06 -0.00 0.00 -0.31 -0.03 -0.09 -0.28 0.00 -0.00 -0.25 0.03 0.09 -0.28 -0.00 0.00 -0.35 -0.00 -0.00 -0.02 0.01 0.02 -0.05 -0.01 -0.02 -0.06 -0.01 -0.03 -0.00 -0.01 -0.06 -0.00 -0.02 -0.06 0.00 -0.05 0.01 -0.00 -0.02 -0.06 -0.00 -0.01 -0.06 0.00 -0.10 0.01 -0.00 -0.02 0.06 0.00 -0.02 -0.06 0.00 -0.02 -0.06 0.00 -0.13 0.05 -0.00 -0.06 0.11 0.00 -0.01 -0.06 -0.00 -0.11 0.11 0.00 0.02 -0.04 0.00 0.16 0.02 0.00 0.35 0.11 -0.00 0.02 -0.02 -0.00 -0.12 -0.03 -0.00 0.02 0.07 0.00 -0.02 -0.07 0.00 -0.18 0.05 -0.00 -0.04 0.15 0.00 -0.00 -0.07 -0.00 -0.01 -0.07 0.00 -0.01 -0.06 -0.00 -0.14 0.14 0.00 0.35 0.28 -0.02 0.41 0.09 0.00 0.46 0.05 0.01 -0.00 -0.00 -0.01 -0.00 -0.00 -0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.00 0.00 0.00 -0.00 0.00 0.01 0.00 -0.00 -0.01 -0.00 0.00 0.01 -0.00 -0.00 0.01 -0.00 -0.00 0.00 0.00 0.00 -0.01 0.00 -0.00 -0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.01 -0.00 0.00 0.00 -0.00 0.00 0.01 0.01 -0.01 -0.02 0.00 -0.00 -0.00 -0.01 0.01 -0.02 -0.00 0.00 0.01 -0.10 -0.05 0.55 0.50 0.25 -0.20 -0.38 -0.19 -0.40 -0.00 -0.00 0.04 -0.00 -0.00 0.03 0.00 -0.00 -0.05 -0.00 -0.00 0.02 -0.00 -0.00 0.00 -0.00 -0.00 -0.02 -0.00 -0.00 0.02 -0.00 0.00 0.00 -0.00 -0.00 -0.11 0.00 -0.00 -0.10 -0.00 0.00 0.00 -0.00 0.00 -0.01 -0.00 -0.00 0.08 -0.00 0.00 -0.01 0.00 -0.00 -0.08 0.00 0.00 -0.00 0.00 0.00 0.12 0.00 -0.00 0.07 -0.00 -0.00 0.03 0.00 0.00 0.00 0.00 -0.00 -0.16 -0.00 0.00 0.01 -0.00 0.00 -0.03 -0.33 0.29 0.38 -0.00 0.00 -0.36 0.33 -0.29 0.38 -0.00 0.00 -0.03 -0.01 0.01 0.21 0.08 -0.06 0.14 -0.06 0.05 0.12 0.00 -0.00 0.04 -0.00 -0.00 0.07 0.00 -0.00 -0.09 -0.00 -0.00 0.02 0.00 -0.00 -0.00 -0.00 -0.00 0.03 -0.00 -0.00 0.02 0.00 0.00 0.01 0.00 0.00 -0.06 0.00 -0.00 -0.11 -0.00 0.00 0.01 -0.00 0.00 -0.00 -0.00 0.00 0.05 -0.00 0.00 -0.00 0.00 0.00 -0.11 0.00 0.00 -0.02 0.00 0.00 0.12 0.00 -0.00 0.08 -0.00 -0.00 0.03 0.00 0.00 0.01 0.00 0.00 -0.08 -0.00 0.00 0.01 -0.00 0.00 -0.01 0.39 -0.25 -0.24 -0.00 0.00 0.55 -0.39 0.25 -0.24 -0.00 0.00 -0.01 -0.01 0.02 0.19 0.07 -0.08 0.14 -0.05 0.06 0.13 0.05 -0.14 -0.00 -0.03 -0.05 -0.00 0.13 -0.07 0.00 0.01 -0.09 -0.00 0.05 -0.10 0.00 -0.03 0.06 0.00 -0.09 -0.09 -0.00 0.05 0.02 -0.00 0.06 0.10 0.00 0.15 0.04 0.00 -0.16 -0.00 -0.00 -0.01 0.11 -0.00 -0.16 0.13 -0.00 -0.12 0.10 0.00 0.21 0.07 0.00 0.09 0.01 -0.00 -0.12 -0.09 -0.00 0.06 -0.14 -0.00 -0.12 -0.17 -0.00 0.15 0.02 -0.00 0.07 0.18 0.00 -0.25 -0.01 0.00 0.03 0.19 -0.00 -0.22 0.11 -0.00 -0.14 0.25 -0.00 -0.22 0.11 -0.00 -0.17 0.17 0.00 -0.11 -0.28 0.00 -0.21 -0.06 -0.00 -0.24 -0.01 -0.00 -0.00 0.00 0.14 0.00 0.00 -0.25 -0.00 0.00 -0.26 -0.00 0.00 0.16 -0.00 0.00 -0.14 0.00 -0.00 0.01 0.00 0.00 0.16 -0.00 0.00 0.14 -0.00 -0.00 0.32 -0.00 -0.00 -0.00 0.00 0.00 -0.01 -0.00 -0.00 -0.03 0.00 -0.00 -0.03 -0.00 -0.00 -0.15 -0.00 -0.00 -0.06 0.00 0.00 -0.04 0.00 0.00 0.03 -0.00 0.00 0.16 0.00 0.00 0.21 -0.00 0.00 0.19 -0.00 -0.00 0.61 0.00 0.00 -0.05 -0.00 -0.00 -0.09 -0.08 0.02 0.02 0.00 -0.00 -0.11 0.08 -0.02 0.02 0.00 -0.00 -0.31 -0.01 0.01 0.06 0.03 -0.05 0.05 -0.02 0.04 0.05 -0.00 0.00 0.02 -0.00 -0.00 0.22 -0.00 -0.00 -0.12 -0.00 0.00 -0.08 -0.00 0.00 0.07 -0.00 -0.00 0.13 -0.00 0.00 -0.10 -0.00 0.00 -0.09 -0.00 -0.00 0.19 -0.00 -0.00 0.01 0.00 0.00 0.00 -0.00 -0.00 0.01 0.00 -0.00 -0.22 0.00 -0.00 0.09 -0.00 -0.00 -0.10 0.00 0.00 -0.08 0.00 -0.00 0.05 -0.00 0.00 0.10 0.00 0.00 -0.14 -0.00 0.00 -0.13 -0.00 -0.00 0.20 0.00 0.00 0.03 -0.00 -0.00 0.03 -0.30 -0.11 -0.21 -0.00 -0.00 -0.56 0.30 0.11 -0.21 0.00 -0.00 0.20 -0.01 0.02 0.10 0.05 -0.09 0.09 -0.04 0.07 0.09 -0.00 0.00 0.16 -0.00 -0.00 -0.27 -0.00 -0.00 0.28 -0.00 0.00 -0.06 -0.00 -0.00 0.06 -0.00 -0.00 -0.04 -0.00 0.00 -0.13 -0.00 0.00 -0.13 -0.00 -0.00 0.11 -0.00 -0.00 0.08 0.00 0.00 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.07 0.00 -0.00 0.13 0.00 -0.00 -0.22 0.00 0.00 -0.27 -0.00 -0.00 0.11 0.00 0.00 0.06 0.00 0.00 -0.16 -0.00 0.00 -0.19 -0.00 -0.00 0.13 0.00 0.00 0.00 -0.00 -0.00 0.01 0.10 0.05 0.07 0.00 -0.00 0.18 -0.09 -0.05 0.07 0.00 -0.00 0.30 -0.03 0.05 0.26 0.15 -0.29 0.24 -0.12 0.23 0.24 -0.00 -0.05 0.00 0.05 0.10 -0.00 0.01 0.09 -0.00 0.01 -0.13 -0.00 0.02 0.08 -0.00 0.07 0.05 -0.00 -0.09 -0.15 -0.00 0.02 -0.10 -0.00 0.03 0.04 0.00 -0.00 0.07 -0.00 -0.16 -0.09 -0.00 -0.04 -0.02 -0.00 0.29 -0.07 0.00 -0.14 -0.03 0.00 -0.02 0.08 0.00 -0.03 0.08 0.00 -0.04 0.08 -0.00 -0.11 -0.08 0.00 -0.13 -0.24 -0.00 0.06 -0.09 -0.00 0.02 0.00 0.00 -0.22 -0.09 0.00 -0.00 0.06 -0.00 0.42 -0.01 -0.00 0.25 -0.30 0.00 0.42 -0.02 0.00 -0.18 0.02 0.00 -0.04 0.07 -0.00 -0.05 0.09 -0.00 -0.05 0.09 -0.00 0.00 -0.00 0.34 -0.00 -0.00 -0.06 0.00 -0.00 -0.17 0.00 -0.00 -0.05 0.00 -0.00 -0.03 -0.00 0.00 -0.06 0.00 -0.00 -0.16 0.00 0.00 -0.17 0.00 0.00 -0.04 0.00 -0.00 -0.07 0.00 0.00 -0.02 0.00 0.00 -0.02 -0.00 0.00 0.05 0.00 0.00 0.18 -0.00 -0.00 0.14 -0.01 -0.00 0.20 0.00 0.00 -0.08 0.00 -0.00 0.44 0.00 -0.00 -0.21 0.00 0.00 -0.25 0.00 0.00 0.07 -0.00 -0.00 0.00 0.00 0.00 -0.01 0.06 0.05 0.06 -0.00 0.01 0.12 -0.07 -0.05 0.06 0.00 0.00 0.39 0.02 -0.04 -0.18 -0.11 0.21 -0.17 0.09 -0.17 -0.17 -0.05 0.06 0.00 0.01 -0.02 0.00 0.02 -0.02 -0.00 -0.13 0.12 -0.00 -0.02 -0.02 -0.00 0.02 -0.02 -0.00 -0.06 0.13 -0.00 -0.19 0.02 -0.00 0.02 -0.01 -0.00 0.04 -0.01 -0.00 0.02 0.03 -0.00 -0.13 -0.10 -0.00 0.11 -0.08 0.00 -0.03 -0.09 0.00 0.18 0.05 0.01 0.29 0.10 0.00 -0.07 -0.08 -0.00 0.03 0.08 0.00 -0.02 0.21 -0.00 -0.30 0.01 -0.00 0.02 -0.00 -0.00 0.13 0.04 0.00 -0.17 -0.18 -0.00 0.17 -0.05 -0.00 0.09 -0.18 0.00 0.17 -0.05 0.00 0.03 -0.16 0.00 -0.04 -0.45 -0.00 -0.24 -0.02 -0.01 -0.29 0.08 -0.01 -0.01 -0.02 0.00 -0.10 -0.00 0.00 -0.14 -0.04 -0.00 0.11 -0.08 0.00 -0.07 -0.01 -0.00 -0.11 -0.04 -0.00 0.10 -0.08 -0.00 0.17 0.02 -0.00 -0.16 -0.05 -0.00 -0.15 -0.03 0.00 0.05 0.00 -0.00 0.14 0.10 -0.00 -0.01 -0.12 0.00 0.09 0.10 0.00 -0.03 0.05 0.00 0.25 0.19 0.00 -0.10 0.04 -0.00 -0.06 -0.04 0.00 0.08 -0.11 -0.00 0.27 0.03 -0.00 -0.16 -0.07 -0.00 -0.04 -0.01 -0.00 0.16 0.15 -0.00 0.06 -0.10 -0.00 -0.02 -0.24 0.00 0.06 -0.10 0.00 0.06 0.15 0.00 -0.08 -0.34 0.00 -0.28 0.09 -0.00 -0.34 0.20 -0.00 -0.00 0.10 0.00 0.10 0.12 0.00 -0.05 0.14 -0.00 0.05 -0.03 0.00 0.03 0.18 -0.00 0.11 0.01 -0.00 -0.03 -0.06 -0.00 0.03 -0.07 0.00 0.03 -0.07 -0.00 -0.07 -0.06 0.00 -0.08 -0.03 0.00 -0.01 -0.03 -0.00 -0.09 0.16 0.00 -0.08 -0.03 0.00 -0.16 -0.19 0.01 0.25 -0.02 -0.01 0.05 -0.16 0.00 -0.12 0.07 0.00 -0.06 -0.13 -0.00 0.02 -0.07 0.00 0.03 -0.14 -0.00 -0.09 -0.03 0.00 0.02 0.03 -0.00 -0.26 0.09 0.01 -0.05 0.44 0.00 -0.26 0.09 -0.00 -0.10 -0.01 0.00 0.07 -0.44 0.01 -0.07 -0.14 0.01 -0.12 -0.04 0.00 0.04 0.00 -0.00 0.18 -0.18 -0.00 -0.02 -0.06 0.00 0.00 0.02 -0.00 0.05 -0.06 0.00 0.19 -0.13 0.00 -0.03 0.01 0.00 -0.02 -0.01 -0.00 0.16 -0.12 0.00 -0.04 0.02 -0.00 -0.02 -0.01 -0.00 -0.02 -0.03 0.00 -0.10 0.02 -0.00 -0.03 -0.03 -0.00 -0.15 0.10 -0.01 -0.01 0.21 0.01 -0.12 0.25 -0.00 0.08 0.01 -0.00 -0.04 -0.00 0.00 -0.05 -0.02 -0.00 0.14 -0.28 0.00 0.01 -0.00 -0.00 -0.02 -0.03 0.00 -0.29 -0.06 0.00 -0.04 0.34 -0.00 -0.29 -0.06 -0.01 -0.03 -0.04 -0.00 -0.12 0.14 -0.01 -0.18 0.27 -0.01 -0.18 0.28 -0.01 -0.00 0.00 -0.01 -0.00 0.00 -0.02 -0.00 0.00 0.05 0.00 -0.00 -0.02 -0.00 0.00 0.02 -0.00 0.00 0.03 0.00 -0.00 0.20 0.00 -0.00 -0.19 -0.00 0.00 0.03 -0.00 -0.00 -0.04 -0.00 -0.00 -0.19 0.00 0.00 0.20 0.00 0.00 -0.01 -0.00 0.00 -0.01 0.00 -0.00 -0.15 0.00 -0.00 0.15 0.00 -0.01 -0.01 -0.00 0.00 -0.04 -0.00 -0.00 0.43 0.00 -0.00 -0.39 -0.00 0.00 0.02 -0.00 -0.00 -0.41 0.00 0.00 0.46 -0.02 -0.03 -0.02 0.00 -0.00 -0.03 0.03 0.03 -0.02 -0.00 0.00 -0.03 0.02 -0.04 -0.09 -0.07 0.15 -0.08 0.06 -0.13 -0.08 0.00 -0.00 0.03 0.00 -0.01 0.06 0.00 -0.01 -0.11 -0.00 0.00 0.00 0.00 -0.01 -0.05 0.00 -0.00 -0.07 -0.00 0.00 0.13 -0.00 0.00 -0.13 0.00 -0.00 -0.07 0.00 0.00 0.09 0.00 0.00 -0.12 -0.00 -0.00 0.12 -0.00 -0.00 0.01 0.00 -0.00 0.00 -0.00 0.01 0.36 -0.01 0.01 -0.33 -0.00 0.01 0.03 0.00 -0.00 0.08 0.00 0.00 0.25 -0.00 0.00 -0.27 0.00 -0.00 -0.04 0.00 0.00 -0.27 -0.00 -0.00 0.27 0.05 0.05 0.03 0.00 -0.00 0.06 -0.05 -0.06 0.03 0.00 -0.00 -0.00 -0.04 0.09 0.20 0.17 -0.34 0.18 -0.13 0.28 0.18 0.00 -0.00 -0.08 -0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.30 0.00 -0.00 -0.01 -0.00 0.00 0.00 -0.00 0.00 0.02 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.14 -0.00 -0.00 -0.12 0.00 -0.00 -0.00 0.00 0.00 0.18 -0.00 -0.00 -0.01 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.19 -0.00 -0.00 -0.33 -0.00 -0.00 -0.38 0.00 0.00 -0.00 -0.00 -0.00 -0.52 -0.00 -0.00 -0.48 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.21 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.05 -0.06 0.00 0.05 -0.09 -0.00 -0.14 -0.24 0.00 -0.02 0.02 0.00 0.03 -0.15 -0.00 0.08 0.21 0.00 -0.03 0.02 0.00 -0.01 0.04 -0.00 -0.15 0.05 -0.00 -0.13 -0.05 -0.00 0.01 -0.01 -0.00 0.01 -0.01 -0.00 0.21 0.35 0.00 0.02 -0.01 0.00 -0.07 -0.04 -0.00 0.02 -0.00 0.00 0.01 -0.02 -0.00 0.13 -0.04 0.00 -0.02 0.05 0.00 -0.03 0.04 -0.00 -0.16 -0.13 -0.00 0.05 -0.01 -0.00 -0.00 -0.04 -0.00 0.29 0.37 -0.01 0.20 0.23 -0.00 0.29 0.38 0.01 0.01 -0.01 0.00 0.01 -0.06 0.00 -0.00 -0.02 0.00 -0.01 -0.01 -0.00 0.01 0.23 -0.00 0.11 0.01 0.00 -0.21 -0.06 -0.00 0.13 0.04 0.00 -0.01 0.09 0.00 0.09 -0.05 -0.00 -0.02 -0.01 0.00 0.09 -0.11 0.00 -0.13 -0.11 0.00 -0.17 -0.05 0.00 -0.09 0.02 -0.00 0.05 -0.06 -0.00 -0.04 0.01 0.00 -0.11 -0.06 0.00 0.48 0.22 0.00 -0.13 -0.08 -0.00 0.01 -0.04 -0.00 -0.05 0.21 0.00 -0.10 -0.16 -0.00 0.02 -0.12 -0.00 -0.14 -0.30 0.00 -0.03 0.02 -0.00 0.11 0.07 -0.00 -0.17 -0.04 0.00 -0.01 0.21 0.00 -0.17 -0.04 -0.00 -0.13 -0.04 0.00 -0.00 0.17 -0.00 0.11 -0.06 0.00 0.14 -0.12 0.00 -0.00 0.00 -0.08 -0.00 -0.00 -0.03 0.00 0.00 0.03 0.00 -0.00 0.01 -0.00 -0.00 -0.03 -0.00 -0.00 0.06 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.98 0.00 -0.00 0.00 0.00 -0.00 -0.05 0.00 0.00 -0.04 -0.00 0.00 0.00 -0.00 0.00 -0.04 -0.04 -0.06 -0.03 -0.00 -0.00 -0.05 0.04 0.06 -0.03 -0.00 -0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.07 0.00 0.00 -0.12 0.00 0.00 0.06 0.00 -0.00 -0.00 -0.00 0.00 -0.11 -0.00 -0.00 0.34 0.00 -0.00 0.00 0.00 -0.00 0.01 0.00 -0.00 -0.09 0.00 0.00 -0.16 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.00 -0.00 0.02 -0.00 0.00 0.01 0.00 0.00 0.11 -0.00 -0.00 -0.03 0.00 0.00 -0.00 -0.00 0.00 -0.46 0.00 -0.00 0.01 0.00 -0.00 0.03 0.00 -0.00 -0.20 -0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.26 -0.38 -0.16 -0.00 -0.00 -0.28 0.26 0.38 -0.16 0.00 0.00 0.02 -0.00 0.01 0.01 0.01 -0.03 0.01 -0.01 0.03 0.01 0.20 0.06 0.00 -0.07 0.05 -0.00 0.06 -0.04 0.00 0.11 0.20 -0.00 0.12 -0.04 -0.00 -0.12 0.03 0.00 -0.26 0.14 0.00 0.13 0.09 -0.00 -0.09 0.05 -0.00 0.04 -0.02 -0.00 -0.13 -0.11 0.00 0.27 -0.15 -0.00 -0.05 -0.09 -0.00 -0.13 -0.20 0.00 -0.11 -0.05 0.00 0.02 0.03 -0.00 -0.02 0.04 0.00 0.33 0.10 -0.00 -0.29 0.07 0.00 -0.13 0.06 0.00 -0.08 0.17 -0.00 0.16 -0.08 0.00 0.30 -0.07 0.00 0.02 -0.06 -0.00 -0.08 -0.21 -0.00 0.02 -0.06 0.00 -0.27 0.00 0.00 -0.01 0.01 -0.00 -0.04 0.05 -0.00 -0.04 0.06 -0.00 0.12 0.05 0.00 -0.05 -0.01 0.00 0.05 -0.07 0.00 0.21 0.02 -0.00 0.08 -0.07 -0.00 -0.09 0.04 -0.00 0.19 0.08 -0.00 0.03 -0.32 0.00 -0.06 0.05 -0.00 0.04 -0.01 0.00 -0.02 0.36 -0.00 -0.21 -0.06 0.00 -0.01 -0.03 -0.00 -0.20 -0.02 0.00 -0.10 -0.05 0.00 0.02 0.02 -0.00 -0.01 0.03 0.00 0.19 0.07 -0.00 0.07 -0.19 0.00 0.00 -0.32 0.00 -0.05 0.14 -0.00 0.02 0.36 -0.00 -0.09 0.20 -0.00 0.07 0.01 -0.00 -0.03 -0.16 0.00 0.07 0.00 0.00 -0.01 -0.29 0.00 -0.01 -0.00 0.00 -0.03 0.04 -0.00 -0.04 0.05 -0.00 -0.00 0.00 0.10 -0.00 -0.00 0.06 0.00 0.00 -0.04 -0.00 -0.00 0.02 0.00 -0.00 -0.35 -0.00 -0.00 0.07 -0.00 -0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.10 -0.00 0.00 0.43 -0.00 -0.00 0.03 0.00 0.00 0.03 -0.00 0.00 0.01 0.00 0.00 -0.01 0.00 -0.00 -0.17 -0.00 -0.00 0.03 0.00 0.00 0.00 -0.00 0.00 0.03 -0.00 -0.00 -0.08 0.00 0.00 -0.10 0.00 0.00 -0.76 -0.00 -0.00 -0.03 0.00 -0.00 -0.04 -0.04 -0.07 -0.03 -0.00 -0.00 -0.03 0.04 0.07 -0.03 -0.00 0.00 -0.12 0.00 -0.01 -0.00 -0.01 0.02 -0.00 0.01 -0.02 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.12 -0.00 -0.00 -0.03 -0.00 0.00 -0.00 0.00 0.00 0.10 0.00 0.00 0.09 0.00 0.00 -0.00 0.00 0.00 0.03 -0.00 -0.00 -0.16 0.00 -0.00 -0.16 0.00 0.00 -0.00 0.00 0.00 0.11 -0.00 -0.00 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.05 0.00 0.00 0.48 0.00 0.00 0.55 0.00 0.00 -0.03 -0.00 -0.00 0.06 0.00 0.00 0.09 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.59 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.23 -0.28 -0.00 0.03 0.30 -0.00 0.03 0.02 -0.00 -0.05 -0.03 0.00 0.24 0.09 -0.00 0.02 -0.01 0.00 0.00 0.01 0.00 -0.13 0.07 -0.00 -0.21 -0.14 -0.00 -0.08 -0.16 0.00 0.06 0.01 -0.00 -0.15 0.02 -0.00 -0.05 -0.04 -0.00 0.05 0.02 -0.00 0.09 0.02 0.00 -0.02 0.01 -0.00 -0.05 0.10 0.00 0.21 -0.29 0.00 0.05 0.12 0.00 -0.09 0.08 0.00 -0.22 -0.20 -0.00 0.03 0.01 0.00 -0.22 -0.12 0.00 -0.21 -0.09 0.01 -0.02 0.19 -0.00 -0.21 -0.09 -0.01 0.13 -0.08 0.00 -0.05 0.13 -0.00 -0.05 0.11 -0.00 -0.05 0.10 0.00 -0.00 0.00 -0.03 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.00 0.00 0.19 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.00 -0.08 0.00 -0.00 -0.08 0.00 0.00 -0.01 -0.00 0.00 0.01 -0.00 0.00 -0.01 0.00 -0.00 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.12 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.03 0.00 0.00 0.10 0.00 0.00 0.11 0.00 0.00 -0.03 0.00 0.00 0.51 0.00 0.00 0.53 -0.01 -0.01 -0.00 -0.00 -0.00 -0.00 0.01 0.01 -0.00 0.00 0.00 0.61 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.06 0.00 -0.00 -0.21 0.00 0.00 -0.22 0.00 0.00 -0.02 -0.00 -0.00 0.39 -0.00 -0.00 0.12 -0.00 0.00 0.02 0.00 -0.00 -0.00 0.00 -0.00 -0.06 -0.00 0.00 0.19 -0.00 0.00 0.00 0.00 -0.00 -0.01 0.00 0.00 0.03 -0.00 -0.00 0.01 -0.00 -0.00 -0.02 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.02 -0.00 0.00 -0.04 0.00 -0.00 0.06 0.00 -0.00 -0.81 0.00 0.00 -0.08 0.00 0.00 0.01 -0.05 -0.10 -0.03 -0.00 -0.00 -0.01 0.05 0.10 -0.03 -0.00 -0.00 -0.04 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.01 -0.00 -0.00 0.01 -0.00 0.00 -0.01 0.00 -0.00 -0.00 0.00 0.00 0.06 -0.00 -0.00 -0.10 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 0.00 0.07 0.00 -0.00 -0.06 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.04 -0.00 -0.00 -0.50 0.00 0.00 0.59 0.00 -0.00 0.01 -0.00 -0.00 -0.46 0.00 0.00 0.41 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.08 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.10 0.32 -0.00 0.03 0.00 -0.00 0.04 -0.12 0.00 0.04 0.04 0.00 0.10 -0.03 0.00 -0.05 0.05 -0.00 0.07 -0.20 0.00 -0.10 0.04 -0.00 -0.07 0.05 0.00 0.08 -0.05 -0.00 -0.01 -0.26 0.00 -0.20 0.09 -0.00 -0.04 -0.04 -0.00 0.08 0.08 -0.00 -0.03 -0.05 0.00 0.01 -0.01 -0.00 -0.03 0.06 0.00 0.23 0.37 -0.00 0.08 -0.22 -0.00 -0.06 0.05 0.00 -0.06 0.20 -0.00 -0.31 -0.30 -0.00 -0.28 -0.09 0.00 0.02 -0.02 -0.01 -0.06 -0.16 0.00 0.02 -0.02 0.01 0.04 0.12 -0.00 -0.03 0.06 -0.00 -0.04 0.07 -0.00 -0.04 0.07 0.00 0.00 0.00 -0.01 0.00 -0.00 -0.01 0.00 -0.00 -0.02 0.00 0.00 -0.00 0.00 -0.00 0.04 -0.00 0.00 0.03 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.18 0.00 -0.00 0.11 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.03 0.00 0.00 0.00 -0.00 -0.00 -0.04 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.01 0.00 -0.00 0.00 -0.00 0.00 0.01 -0.00 0.00 0.94 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 -0.07 -0.14 -0.05 -0.00 -0.00 -0.09 0.07 0.14 -0.05 0.00 0.00 -0.01 -0.00 0.00 -0.00 0.00 0.01 -0.00 0.00 -0.01 -0.00 0.16 -0.09 0.00 0.13 -0.09 -0.00 -0.13 -0.00 -0.00 0.02 0.00 -0.00 0.08 0.01 0.00 0.06 0.06 0.00 -0.01 -0.01 -0.00 -0.04 0.04 0.00 -0.01 0.21 -0.00 -0.16 0.28 -0.00 0.01 -0.02 -0.00 -0.08 0.01 0.00 -0.08 -0.18 -0.00 0.02 -0.00 0.00 -0.10 0.15 -0.00 -0.03 0.08 0.00 0.13 -0.27 -0.00 0.18 -0.09 0.00 -0.01 -0.02 0.00 -0.03 0.04 -0.00 -0.03 0.07 0.00 -0.00 -0.03 0.00 -0.12 -0.07 -0.00 -0.12 -0.20 -0.00 -0.09 -0.19 -0.00 -0.12 -0.20 0.00 0.06 -0.05 -0.00 0.13 -0.31 0.00 0.16 -0.31 0.01 0.16 -0.30 -0.00 -0.00 0.00 -0.02 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.08 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.11 -0.00 -0.00 -0.10 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.10 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.61 0.00 0.00 0.51 -0.00 -0.00 -0.01 -0.00 0.00 0.05 -0.00 -0.00 -0.11 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.56 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.07 -0.02 0.00 0.05 -0.32 -0.00 0.14 0.35 0.00 0.05 0.03 -0.00 0.03 0.00 0.00 -0.07 -0.03 -0.00 0.05 -0.03 -0.00 -0.02 0.07 -0.00 -0.21 -0.09 0.00 -0.06 -0.02 -0.00 0.00 -0.04 0.00 -0.04 0.02 0.00 -0.04 0.12 0.00 -0.05 -0.04 0.00 0.04 0.02 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.14 -0.00 0.00 0.07 -0.02 -0.00 -0.01 0.07 -0.00 -0.23 -0.26 -0.00 -0.00 -0.05 -0.00 -0.06 0.00 0.00 0.34 0.22 -0.05 -0.11 -0.38 -0.00 0.34 0.22 0.05 -0.05 -0.05 0.00 -0.01 0.01 0.01 0.01 -0.02 0.00 0.01 0.00 0.01 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.07 0.00 0.00 0.08 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.07 -0.00 -0.00 -0.12 0.00 -0.00 0.00 0.00 0.00 0.03 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.38 -0.00 -0.00 -0.46 -0.00 0.00 -0.00 -0.00 -0.00 -0.37 0.00 0.00 0.67 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.17 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.06 -0.00 0.00 0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.10 -0.00 -0.00 -0.05 -0.00 0.00 0.00 -0.00 -0.00 0.09 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.38 -0.00 0.00 -0.13 0.00 -0.00 0.00 0.00 0.00 0.64 0.00 0.00 0.37 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.52 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.02 -0.02 -0.00 -0.07 0.08 -0.00 -0.06 -0.05 -0.00 0.03 0.01 0.00 -0.03 -0.01 0.00 -0.02 -0.02 0.00 0.33 -0.17 -0.00 -0.06 0.38 -0.00 0.13 -0.05 0.00 -0.00 0.02 0.00 -0.02 0.06 0.00 0.04 -0.03 0.00 -0.00 0.03 -0.00 -0.28 -0.22 0.00 -0.00 0.02 0.00 -0.01 0.01 -0.00 0.01 -0.02 0.00 0.07 -0.00 0.00 0.30 -0.28 0.00 -0.13 0.39 -0.00 0.14 -0.11 0.00 -0.02 0.04 -0.00 0.01 -0.06 -0.00 0.06 0.05 -0.00 -0.01 -0.03 0.00 0.06 0.05 0.00 -0.29 -0.24 0.00 0.01 -0.03 -0.00 0.01 -0.02 0.00 0.01 -0.02 -0.00 0.10 -0.01 0.00 -0.09 0.08 -0.00 -0.09 -0.00 -0.00 0.05 0.03 -0.00 -0.02 -0.02 0.00 -0.07 -0.04 0.00 -0.07 0.03 0.00 0.02 -0.05 0.00 0.22 -0.13 0.00 -0.02 0.02 -0.00 0.01 -0.06 0.00 -0.08 0.03 0.00 -0.08 0.10 -0.00 0.05 0.02 -0.00 0.01 0.05 -0.00 -0.02 0.03 0.00 0.02 -0.04 -0.00 0.16 0.00 0.00 -0.07 0.03 0.00 0.07 -0.05 -0.00 0.22 -0.34 0.00 0.05 -0.06 -0.00 -0.09 0.02 0.00 0.37 0.22 -0.05 -0.16 -0.46 0.00 0.37 0.22 0.05 0.08 -0.02 -0.00 0.02 -0.05 0.00 0.02 -0.05 0.01 0.02 -0.04 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.01 0.00 -0.11 -0.01 -0.01 0.16 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 0.01 0.01 -0.00 0.00 -0.00 0.00 0.09 -0.05 -0.36 -0.19 0.63 -0.15 0.16 -0.55 -0.22 -0.00 0.00 -0.00 0.06 -0.00 -0.00 -0.03 -0.01 -0.00 -0.02 -0.02 0.00 0.03 0.02 0.00 0.01 0.04 0.00 -0.02 -0.08 0.00 -0.07 0.03 0.00 0.01 0.01 -0.00 0.00 -0.01 0.00 -0.07 0.16 -0.00 0.11 -0.12 -0.00 -0.09 0.00 -0.00 0.10 0.07 -0.00 0.01 -0.03 -0.00 0.01 -0.02 0.00 -0.01 0.03 -0.00 -0.04 -0.01 -0.00 -0.16 -0.38 0.00 -0.31 0.00 -0.00 0.01 0.00 0.00 -0.37 0.14 0.00 -0.03 -0.46 0.00 0.18 0.06 -0.04 -0.14 -0.37 0.00 0.18 0.05 0.04 0.13 0.05 -0.00 -0.01 0.01 0.00 -0.03 0.03 0.00 -0.03 0.04 -0.00 0.00 0.00 -0.00 -0.00 0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.00 0.00 0.00 -0.00 -0.00 0.01 -0.00 0.00 -0.01 0.00 0.00 0.00 0.01 0.01 0.00 -0.00 -0.01 -0.00 -0.00 0.10 0.05 0.01 -0.14 -0.07 -0.01 0.01 0.00 0.00 -0.01 -0.02 -0.00 -0.02 -0.00 -0.00 -0.00 -0.02 -0.01 -0.02 0.00 -0.00 -0.00 -0.02 -0.00 -0.02 -0.03 -0.01 0.01 0.01 -0.02 0.01 0.03 -0.01 0.00 0.01 0.00 -0.17 0.68 -0.02 0.42 -0.11 -0.06 0.43 -0.27 0.14 -0.00 0.00 0.00 -0.00 0.00 -0.02 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.00 -0.00 0.16 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.05 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.16 0.00 0.00 0.00 -0.00 -0.00 0.00 0.01 0.00 -0.00 -0.01 -0.00 0.00 0.00 0.00 -0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.13 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.23 0.56 0.16 0.00 0.00 0.37 -0.23 -0.56 0.16 -0.00 0.00 -0.00 -0.01 0.04 -0.01 0.02 0.00 -0.01 0.03 -0.02 0.01 0.05 0.03 0.00 -0.13 0.01 -0.00 0.07 0.04 -0.00 0.04 0.04 -0.00 -0.03 -0.06 -0.00 -0.05 -0.09 0.00 -0.01 -0.05 0.00 -0.03 -0.00 0.00 -0.01 -0.08 -0.00 -0.01 0.04 0.00 -0.04 0.03 0.00 0.01 -0.06 0.00 0.14 0.03 -0.00 0.07 0.06 -0.00 -0.03 0.09 0.00 -0.04 0.07 -0.00 0.05 -0.07 0.00 0.19 0.07 -0.00 -0.11 -0.27 0.00 -0.20 -0.02 -0.00 -0.01 -0.15 0.00 -0.27 0.01 0.00 -0.08 -0.27 0.00 -0.23 -0.03 0.06 0.23 0.57 0.00 -0.23 -0.03 -0.06 0.07 0.06 -0.00 0.05 -0.16 -0.01 0.01 -0.08 0.01 0.02 -0.09 -0.02 -0.02 0.01 -0.00 0.02 0.05 0.00 0.06 -0.03 0.00 -0.08 0.02 0.00 0.03 -0.03 0.00 0.01 0.01 -0.00 0.10 0.02 -0.00 -0.04 -0.09 0.00 -0.03 -0.05 -0.00 0.01 0.01 0.00 -0.01 -0.04 0.00 0.09 -0.03 -0.00 -0.04 0.01 0.00 -0.06 0.07 -0.00 -0.03 0.05 0.00 -0.02 0.05 -0.00 0.03 -0.05 0.00 0.03 0.02 -0.00 0.30 0.42 -0.00 -0.32 -0.13 0.00 -0.05 -0.26 0.00 -0.22 -0.07 0.00 0.18 0.13 -0.00 0.07 0.02 -0.02 -0.06 -0.14 -0.00 0.07 0.02 0.02 -0.33 0.46 -0.00 0.03 -0.08 -0.00 0.02 -0.05 0.01 0.03 -0.06 -0.01 -0.10 0.07 -0.00 0.05 0.08 0.00 0.15 -0.08 0.00 -0.05 -0.06 0.00 0.03 -0.04 0.00 0.03 0.02 -0.00 -0.07 -0.03 0.00 0.05 0.04 -0.00 -0.10 -0.08 -0.00 0.06 0.01 0.00 0.01 0.06 -0.00 -0.01 0.03 -0.00 -0.06 0.01 0.00 0.02 -0.07 0.00 -0.07 0.09 0.00 -0.05 0.10 -0.00 0.04 -0.08 0.00 -0.15 0.06 -0.00 -0.17 -0.24 0.00 0.36 0.08 -0.00 -0.13 -0.47 0.00 0.21 0.09 -0.00 0.01 0.09 -0.00 0.08 0.02 -0.03 -0.09 -0.20 -0.00 0.08 0.02 0.03 0.25 -0.39 0.00 0.05 -0.15 -0.00 0.04 -0.10 0.01 0.05 -0.10 -0.02 -0.01 0.00 -0.00 0.00 0.00 0.00 0.01 -0.00 0.00 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.00 0.00 -0.01 -0.01 0.00 0.01 0.00 -0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 0.05 0.00 -0.00 -0.02 -0.03 0.00 -0.00 -0.00 -0.00 -0.03 0.04 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.02 -0.00 -0.00 -0.12 -0.24 0.00 0.16 0.02 -0.00 -0.01 -0.03 0.00 0.56 0.06 -0.00 -0.19 -0.38 0.00 0.00 -0.00 -0.00 -0.01 -0.01 0.00 0.00 -0.00 0.00 -0.37 0.51 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.01 0.01 -0.00 0.01 0.00 0.00 0.00 -0.00 0.00 -0.02 -0.02 0.00 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.03 -0.00 0.07 0.02 -0.00 -0.00 -0.00 -0.00 0.01 -0.00 0.00 -0.04 0.01 0.00 -0.02 -0.05 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.02 0.02 -0.00 0.19 0.42 -0.00 0.56 0.07 -0.00 -0.00 0.02 0.00 -0.36 -0.02 0.00 -0.24 -0.51 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.01 -0.00 0.04 -0.00 0.00 -0.01 -0.03 -0.00 -0.03 -0.03 0.00 0.04 0.06 0.00 -0.04 -0.14 -0.00 -0.01 -0.00 0.00 -0.01 0.00 0.00 -0.02 -0.03 -0.00 0.02 -0.09 0.00 0.01 0.01 -0.00 0.01 0.00 -0.00 -0.00 0.06 -0.00 -0.00 -0.00 0.00 -0.03 0.08 -0.00 -0.04 0.08 0.00 0.02 -0.05 -0.00 -0.10 -0.02 -0.00 0.01 0.03 -0.00 -0.01 -0.00 0.00 0.04 0.90 0.00 0.08 0.02 -0.00 0.03 0.04 -0.00 0.15 0.10 -0.02 0.00 0.03 0.00 0.15 0.10 0.02 -0.01 0.01 -0.00 0.03 -0.08 -0.00 0.05 -0.08 0.01 0.05 -0.08 -0.01 -0.07 -0.03 0.00 -0.17 -0.07 -0.00 0.17 -0.14 0.00 0.21 0.02 -0.00 0.06 0.22 0.00 0.14 -0.07 0.00 0.02 0.09 -0.00 -0.03 0.03 -0.00 0.02 0.11 0.00 -0.14 -0.06 -0.00 -0.06 -0.05 0.00 -0.03 0.04 -0.00 -0.03 0.02 -0.00 0.03 -0.02 -0.00 -0.01 0.01 -0.00 -0.01 0.02 0.00 0.00 -0.01 -0.00 -0.62 -0.19 0.00 0.02 0.08 -0.00 -0.31 0.01 0.00 0.00 -0.23 -0.00 -0.15 -0.07 0.00 -0.17 -0.23 0.00 0.12 0.03 -0.03 -0.04 -0.11 0.00 0.12 0.03 0.03 -0.03 0.06 -0.00 0.00 0.00 0.00 0.01 -0.02 -0.00 0.01 -0.01 0.00 -0.11 -0.09 0.00 0.18 0.07 0.00 -0.09 0.04 -0.00 0.30 0.05 -0.00 -0.10 -0.14 -0.00 -0.05 0.07 -0.00 0.05 0.14 -0.00 -0.03 0.03 -0.00 -0.08 -0.10 -0.00 0.21 0.01 0.00 -0.09 -0.09 0.00 -0.05 0.08 -0.00 -0.01 -0.01 0.00 0.05 -0.05 0.00 -0.03 0.03 0.00 -0.02 0.04 -0.00 0.01 -0.02 0.00 -0.47 -0.20 0.00 -0.05 -0.06 0.00 -0.41 0.00 0.00 -0.07 0.14 0.00 -0.19 -0.10 0.00 -0.24 -0.31 0.00 -0.06 -0.05 -0.01 -0.01 -0.04 -0.00 -0.06 -0.05 0.01 -0.05 0.09 -0.00 0.02 -0.06 -0.00 0.01 -0.04 0.01 0.02 -0.04 -0.01 -0.08 -0.10 0.00 0.01 0.05 0.00 0.05 0.00 0.00 -0.02 0.26 -0.00 -0.09 -0.03 -0.00 0.13 -0.02 0.00 0.03 -0.03 -0.00 0.11 -0.01 -0.00 -0.03 0.02 -0.00 -0.05 -0.03 -0.00 0.11 -0.06 -0.00 -0.07 -0.10 0.00 -0.04 0.01 -0.00 -0.04 0.05 -0.00 0.00 0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.22 -0.01 0.00 -0.19 -0.50 0.00 0.23 0.00 -0.00 -0.01 0.28 0.00 -0.51 -0.13 0.00 0.05 0.17 -0.00 0.09 -0.06 -0.08 -0.06 -0.12 0.00 0.09 -0.07 0.08 -0.01 0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.00 -0.01 0.00 -0.00 0.00 0.01 -0.00 -0.02 -0.04 0.00 0.03 -0.01 0.00 0.01 0.00 0.00 0.08 0.14 -0.00 -0.15 -0.04 0.00 0.01 0.00 0.00 -0.03 -0.00 -0.00 -0.07 -0.01 0.00 0.04 0.05 -0.00 -0.00 -0.00 -0.00 0.09 -0.13 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.14 0.04 -0.00 -0.20 -0.45 0.00 0.59 0.04 -0.00 0.02 0.05 0.00 -0.27 -0.03 0.00 0.12 0.22 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.23 0.32 -0.00 -0.00 0.01 0.00 -0.00 0.01 -0.00 -0.00 0.01 0.00 -0.07 -0.01 0.00 -0.09 -0.11 -0.00 -0.10 0.08 -0.00 -0.02 0.07 -0.00 0.21 0.02 0.00 -0.04 0.27 0.00 -0.01 -0.03 0.00 0.02 0.00 -0.00 0.12 -0.04 0.00 0.05 -0.27 0.00 0.06 0.00 -0.00 -0.01 -0.04 0.00 0.05 -0.04 0.00 -0.02 0.02 -0.00 -0.02 0.09 -0.00 -0.05 0.11 0.00 0.01 -0.02 0.00 -0.31 -0.08 -0.00 -0.03 -0.06 0.00 0.14 0.02 -0.00 0.16 -0.05 0.00 -0.15 -0.02 0.00 0.04 0.08 -0.00 -0.37 -0.11 0.08 -0.00 -0.26 -0.00 -0.37 -0.11 -0.08 -0.02 0.02 -0.00 0.03 -0.20 -0.02 0.11 -0.19 0.07 0.12 -0.18 -0.06 0.02 0.02 0.00 -0.04 0.03 -0.00 0.05 0.04 0.00 0.02 -0.06 0.00 -0.10 -0.07 -0.00 0.12 0.07 0.00 0.01 0.00 -0.00 -0.02 -0.01 0.00 0.02 -0.00 -0.00 -0.07 -0.08 -0.00 -0.07 -0.00 0.00 0.03 0.06 -0.00 -0.00 0.05 0.00 0.01 -0.01 -0.00 0.00 0.02 -0.00 -0.01 0.02 0.00 -0.01 0.01 0.00 0.41 0.13 -0.00 0.07 0.13 -0.00 -0.13 -0.03 0.00 0.04 0.26 0.00 0.25 0.04 -0.00 -0.07 -0.15 0.00 -0.10 -0.37 -0.24 -0.06 -0.31 -0.00 -0.10 -0.37 0.24 0.08 -0.09 0.00 0.01 -0.09 -0.01 0.05 -0.08 0.03 0.06 -0.07 -0.03 -0.01 0.00 -0.00 -0.01 -0.00 -0.00 -0.01 0.01 -0.00 0.00 0.00 -0.00 0.03 -0.01 -0.00 -0.00 0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.01 -0.00 0.00 -0.01 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 0.02 0.00 -0.00 0.00 -0.00 -0.01 0.02 0.00 -0.01 0.01 -0.00 0.06 -0.13 -0.00 -0.03 -0.00 -0.00 0.00 0.01 -0.00 0.00 -0.00 -0.00 0.01 0.03 0.00 0.01 0.00 0.00 -0.00 -0.01 -0.00 -0.05 -0.11 -0.07 -0.01 -0.09 -0.00 -0.05 -0.11 0.07 0.01 -0.01 -0.00 -0.01 0.52 0.06 -0.25 0.46 -0.25 -0.32 0.41 0.22 0.02 -0.00 -0.00 0.01 -0.02 -0.00 -0.03 -0.03 -0.00 -0.01 0.01 0.00 0.04 0.05 0.00 -0.08 -0.08 0.00 -0.01 -0.00 0.00 0.00 0.01 -0.00 -0.02 -0.00 -0.00 0.05 0.08 0.00 0.04 0.01 -0.00 -0.02 -0.03 0.00 0.06 0.14 0.00 0.00 -0.00 0.00 -0.00 -0.02 -0.00 0.01 -0.02 0.00 -0.01 0.03 0.00 -0.23 -0.07 0.00 -0.03 -0.03 0.00 0.07 0.02 -0.00 -0.04 -0.13 -0.00 -0.13 -0.01 0.00 0.05 0.12 -0.00 -0.13 -0.47 -0.34 -0.01 -0.27 -0.00 -0.13 -0.47 0.34 -0.06 0.08 -0.00 -0.00 -0.08 -0.01 0.03 -0.07 0.05 0.05 -0.07 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.02 -0.01 0.00 -0.05 -0.01 0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 0.00 0.00 -0.00 -0.01 0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.00 0.04 -0.44 -0.19 0.53 0.33 -0.24 0.18 0.34 0.41 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.02 -0.00 0.00 -0.05 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.00 -0.01 0.00 -0.00 -0.00 0.00 0.00 -0.12 -0.17 0.66 -0.37 0.22 -0.09 0.53 -0.08 0.21 -0.16 0.00 -0.00 -0.02 0.04 -0.00 -0.00 0.05 0.00 -0.04 0.08 -0.00 0.29 -0.16 0.00 -0.04 -0.03 0.00 0.07 0.02 -0.00 0.01 -0.07 0.00 0.04 -0.05 0.00 -0.15 0.13 -0.00 -0.06 -0.07 0.00 0.09 0.10 -0.00 -0.01 0.02 0.00 -0.07 0.06 0.00 0.03 -0.04 0.00 0.03 -0.06 -0.00 -0.02 0.04 -0.00 -0.17 -0.00 -0.00 0.00 -0.15 0.00 -0.00 -0.08 0.00 0.06 0.24 0.00 0.23 -0.05 -0.00 -0.16 -0.44 0.00 0.13 -0.11 -0.12 0.02 0.17 -0.00 0.13 -0.11 0.12 0.26 -0.41 0.00 -0.02 -0.03 0.01 0.01 -0.02 0.03 0.03 -0.02 -0.02 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.02 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.05 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.48 -0.10 0.05 0.00 0.00 0.71 0.49 0.09 0.05 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.03 -0.01 -0.00 -0.05 0.02 -0.00 0.01 -0.00 -0.00 0.01 -0.01 -0.00 0.02 0.03 0.00 -0.01 -0.01 0.00 -0.01 0.01 0.00 -0.01 0.03 -0.00 0.06 -0.05 0.00 0.00 0.01 -0.00 -0.01 -0.01 0.00 -0.07 -0.04 0.00 0.01 -0.00 -0.00 -0.01 0.01 0.00 -0.01 0.02 -0.00 0.00 -0.01 -0.00 0.01 0.00 -0.00 0.02 0.05 -0.00 0.03 0.01 -0.00 -0.02 -0.14 -0.00 0.00 0.01 -0.00 0.02 0.05 -0.00 0.43 -0.22 -0.27 0.05 0.59 -0.00 0.42 -0.22 0.26 -0.02 0.04 -0.00 0.00 -0.02 0.01 0.01 0.00 -0.01 0.02 0.00 0.01 0.02 -0.07 0.00 0.01 -0.04 0.00 -0.06 -0.04 -0.00 -0.08 0.10 -0.00 -0.06 0.17 -0.00 -0.03 -0.05 -0.00 0.11 0.05 -0.00 -0.03 -0.09 0.00 -0.03 0.08 -0.00 0.15 -0.07 0.00 -0.10 -0.09 0.00 0.10 0.08 -0.00 0.02 0.02 -0.00 -0.06 0.08 -0.00 -0.02 0.02 0.00 -0.02 0.04 -0.00 0.01 -0.02 -0.00 0.35 0.03 0.00 -0.04 -0.30 0.00 0.13 -0.09 -0.00 -0.06 -0.35 -0.00 0.29 -0.06 -0.00 -0.09 -0.35 0.00 -0.04 0.02 0.02 0.01 -0.05 0.00 -0.04 0.02 -0.02 0.29 -0.41 0.00 0.01 -0.02 0.00 0.01 0.01 -0.01 0.01 0.00 0.02 -0.03 -0.03 0.00 -0.02 0.01 -0.00 -0.02 0.00 -0.00 0.11 0.11 -0.00 0.02 -0.02 0.00 0.04 -0.02 0.00 0.01 -0.11 0.00 -0.13 0.02 0.00 -0.02 -0.01 -0.00 0.02 0.03 0.00 -0.14 0.00 0.00 -0.00 -0.14 0.00 -0.00 0.00 0.00 0.06 0.08 -0.00 -0.00 -0.00 0.00 0.00 -0.01 -0.00 -0.00 0.00 -0.00 -0.08 -0.04 0.00 0.22 0.32 -0.00 0.53 0.10 -0.00 -0.02 0.05 -0.00 0.47 0.08 -0.00 0.23 0.35 -0.00 -0.03 0.05 0.03 -0.02 -0.08 -0.00 -0.03 0.05 -0.03 0.15 -0.01 -0.00 -0.00 -0.01 -0.00 0.00 -0.00 0.00 0.01 -0.00 -0.00 -0.13 -0.02 0.00 -0.10 0.01 -0.00 -0.13 0.05 -0.00 0.04 0.00 -0.00 0.15 -0.02 0.00 0.15 -0.15 0.00 -0.05 -0.07 0.00 0.05 -0.00 -0.00 -0.07 0.08 -0.00 0.14 0.02 0.00 0.02 0.07 -0.00 -0.03 0.08 -0.00 0.00 0.03 -0.00 0.06 -0.12 0.00 -0.01 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.65 0.20 -0.00 0.06 0.19 -0.00 -0.20 -0.03 0.00 -0.10 -0.12 -0.00 -0.11 0.06 0.00 -0.09 -0.03 0.00 -0.07 0.14 0.09 -0.05 -0.26 -0.00 -0.07 0.14 -0.09 -0.18 0.21 -0.00 0.00 -0.03 0.00 0.02 -0.01 0.00 0.02 -0.01 0.00 0.15 0.05 0.00 -0.22 -0.05 -0.00 -0.08 0.01 -0.00 -0.06 -0.06 0.00 -0.01 0.01 -0.00 0.29 0.07 0.00 0.01 0.06 -0.00 -0.05 -0.01 0.00 -0.12 -0.21 -0.00 0.17 0.17 0.00 0.07 -0.04 -0.00 0.06 0.00 -0.00 -0.04 -0.02 0.00 -0.09 0.07 0.00 -0.01 -0.02 -0.00 0.01 -0.03 -0.00 -0.00 0.01 0.00 -0.55 -0.16 -0.00 -0.10 -0.17 0.00 0.10 -0.00 -0.00 -0.10 0.43 -0.00 -0.09 -0.07 0.00 0.02 -0.10 0.00 0.02 0.07 0.05 -0.06 -0.13 -0.00 0.02 0.07 -0.05 0.09 -0.19 0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.00 -0.00 0.01 -0.00 0.08 0.08 -0.00 0.00 0.09 0.00 -0.06 0.12 -0.00 0.03 -0.12 0.00 -0.01 -0.25 -0.00 0.07 -0.20 -0.00 -0.01 0.09 -0.00 -0.09 0.03 0.00 -0.00 0.28 0.00 -0.00 -0.17 0.00 0.09 -0.05 -0.00 0.05 -0.07 0.00 0.01 0.04 -0.00 -0.11 0.12 -0.00 -0.00 0.02 0.00 -0.01 0.02 0.00 0.00 -0.01 -0.00 -0.56 -0.11 -0.00 -0.10 -0.09 0.00 0.15 0.06 -0.00 -0.04 -0.36 -0.00 -0.10 -0.08 0.00 0.09 0.01 -0.00 -0.07 0.10 0.07 -0.03 -0.21 -0.00 -0.07 0.10 -0.07 0.12 -0.20 0.00 0.00 -0.02 0.00 0.02 -0.02 -0.00 0.02 -0.02 0.00 -0.13 -0.01 -0.00 0.01 -0.02 0.00 0.01 -0.04 0.00 0.16 -0.19 0.00 0.05 0.08 0.00 -0.04 0.03 -0.00 -0.05 0.12 -0.00 -0.10 0.07 0.00 0.01 -0.06 -0.00 -0.00 0.04 -0.00 0.13 -0.06 -0.00 0.02 -0.12 0.00 0.00 -0.00 0.00 -0.12 0.16 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.00 -0.00 0.00 0.00 0.77 0.25 -0.00 -0.13 -0.03 0.00 0.09 0.09 -0.00 0.01 0.05 -0.00 -0.15 -0.10 0.00 0.12 0.08 -0.00 0.01 -0.02 -0.02 0.01 0.05 0.00 0.01 -0.02 0.02 0.12 -0.18 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.02 0.02 0.00 -0.04 -0.01 -0.00 -0.04 0.02 -0.00 -0.14 -0.14 0.00 0.07 -0.02 0.00 0.04 -0.02 0.00 0.18 0.22 -0.00 0.29 0.13 -0.00 -0.01 0.01 -0.00 0.03 0.01 0.00 -0.26 -0.09 0.00 -0.20 -0.24 0.00 -0.00 0.00 0.00 0.12 0.08 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.08 0.04 -0.00 -0.07 -0.33 0.00 -0.42 0.06 0.00 -0.02 -0.00 -0.00 0.33 -0.03 -0.00 0.07 0.37 -0.00 -0.00 0.01 0.01 -0.01 -0.03 -0.00 -0.00 0.01 -0.01 0.11 0.12 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.01 -0.01 0.00 -0.00 -0.00 0.00 -0.01 0.01 -0.00 -0.01 0.01 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 0.00 0.04 -0.10 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.30 0.64 -0.00 0.30 -0.63 0.00 -0.04 0.08 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.02 0.04 0.00 -0.01 0.04 -0.01 -0.02 0.04 0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.02 -0.05 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.53 -0.04 -0.10 0.08 0.26 0.54 0.24 0.33 -0.41 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 -0.05 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.16 0.33 -0.51 0.44 -0.08 -0.00 -0.15 0.33 0.52 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.09 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.16 0.01 0.01 0.09 0.34 0.66 -0.27 -0.38 0.43 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.09 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.18 -0.39 0.56 -0.00 0.00 -0.02 -0.18 0.39 0.56 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.08 -0.04 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.80 0.05 0.16 0.01 0.10 0.23 0.20 0.29 -0.36 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.08 0.04 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.02 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.06 -0.16 0.26 0.88 -0.14 -0.00 0.06 -0.16 -0.25 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 -0.04 0.02 0.00 0.00 -0.00 -0.00 0.02 0.01 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.02 -0.01 -0.00 -0.08 0.79 -0.00 -0.00 0.00 -0.00 -0.02 0.22 -0.00 0.46 -0.22 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.20 -0.15 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.03 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.01 -0.07 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.03 0.02 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.06 -0.03 -0.00 0.04 -0.39 0.00 0.00 -0.00 0.00 -0.09 0.78 -0.00 0.04 -0.02 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.38 -0.27 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.04 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.01 0.04 -0.00 -0.06 0.02 0.00 0.00 -0.00 -0.00 0.03 0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.03 0.02 0.00 0.04 -0.42 0.00 -0.00 0.00 -0.00 0.05 -0.46 0.00 0.63 -0.29 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.29 -0.20 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.02 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 -0.03 0.00 -0.04 0.02 0.00 0.00 -0.00 -0.00 -0.06 -0.04 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.04 -0.02 -0.00 0.02 -0.17 0.00 0.00 -0.00 0.00 -0.04 0.33 -0.00 0.46 -0.22 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.62 0.45 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.09 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.99 -0.06 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.02 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.08 0.04 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.01 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.90 -0.42 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.08 0.00 -0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.02 -0.07 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.28 0.96 0.00 0.00 -0.00 0.00 0.00 -0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 7 7 7 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 1 298.150 1.00000 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 7 7 7 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 14.00307 14.00307 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 223.11095 2941.41752 6487.12081 9406.08829 0.99999 -0.00354 -1.0E-5 0.00354 0.99999 3.0E-5 1.0E-5 -3.0E-5 1.0 asymmetric 1 0.02945 0.01335 0.00921 0.61356 0.27820 0.19187 625272.9 44.89 57.22 71.36 80.84 106.81 124.76 170.06 236.68 279.23 347.68 356.04 364.32 386.83 460.05 586.73 597.60 604.00 606.18 742.10 797.65 814.90 827.49 868.59 896.14 912.36 1001.32 1015.82 1045.18 1103.38 1148.38 1218.06 1220.35 1229.44 1254.50 1317.99 1417.98 1424.08 1444.78 1449.67 1462.05 1497.80 1502.83 1508.20 1516.10 1522.63 1577.57 1624.51 1691.66 1726.32 1740.93 1783.86 1822.41 1903.25 1946.65 1964.77 1992.26 2013.47 2024.05 2079.39 2082.87 2092.95 2103.00 2114.29 2128.30 2182.26 2231.38 2261.46 2303.34 2345.39 2354.19 3350.37 4357.39 4367.43 4446.22 4449.80 4455.85 4496.97 4550.48 4560.51 4573.99 4594.02 4630.15 4672.90 5168.39 0.238154 0.253884 0.254828 0.192855 -705.518950 -705.503220 -705.502276 -705.564248 159.314 58.497 130.432 0.000 0.000 0.000 0.889 2.981 42.110 0.889 2.981 33.550 157.537 52.536 54.772 1 0.594 1.983 5.752 2 0.594 1.981 5.271 3 0.595 1.978 4.833 4 0.596 1.975 4.587 5 0.599 1.966 4.038 6 0.601 1.958 3.733 7 0.608 1.934 3.130 8 0.623 1.886 2.497 9 0.635 1.848 2.189 10 0.658 1.777 1.791 11 0.661 1.767 1.749 12 0.664 1.757 1.708 13 0.673 1.730 1.604 14 0.706 1.636 1.311 15 0.772 1.453 0.934 16 0.779 1.437 0.908 17 0.782 1.427 0.893 18 0.784 1.424 0.887 19 0.871 1.215 0.620 20 0.910 1.130 0.535 21 0.922 1.104 0.511 22 0.931 1.085 0.494 23 0.962 1.024 0.443 0.196235e-88 -88.707223 -204.255930 0.685254e+21 20.835852 47.976322 0.109084e+07 6.037762 13.902461 0.100000e+01 0.000000 0.000000 0.130989e+09 8.117235 18.690625 0.479573e+07 6.680854 15.383236 ater ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.1310 -0.0603 0.0084 3.1315 -74.6722 -78.5000 -105.2261 -8.0133 -0.0349 0.0385 11.4606 7.6328 -19.0934 -8.0133 -0.0349 0.0385 -35.7156 51.1616 0.5017 -52.2418 11.9942 -0.2708 -14.9910 -4.0666 0.0629 -0.3465 -4463.8532 -2058.6407 -134.0849 -132.5891 4.0450 -182.6678 -0.4860 -1.9502 2.1937 -895.4539 -957.6007 -419.5373 0.2941 -1.8363 -13.0014 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -705.7571038 3.464E-9 6.032E-6 0.2381539 0.2538837 -705.5032201 -705.502276 -705.5642485 8.3714857,5.8236453,-14.195131,5.9911904,0.0668488,0.0753307 C01 [X(C14H13N3)] -1.2320081 0.0083819 -0.0049301 -3.5496607 0.6610882 -0.0031459 0.4957663 -0.6335675 0.000784 -0.0025382 0.0010364 -0.4502065 -2.2948631 -0.1795908 -0.0043651 0.8460688 -1.0547447 -0.0006881 -0.0004048 -0.001649 -0.4295387 -2.0102368 0.1207565 -0.0020281 -1.147647 -0.8988998 -0.0019232 -0.0036389 -0.0010101 -0.3757398 1.8369973 -0.7973507 0.0012791 -1.41632 0.7267244 -0.0011522 -0.0000499 -0.000219 0.1378346 4.1435689 -0.2587023 0.0052577 0.6186801 0.6214654 0.0011705 0.0039578 0.0006704 0.4200098 1.5036389 0.4508388 0.0036712 -0.1043409 1.7211439 0.005706 0.00248 0.0037933 0.118737 -0.3197237 -0.018202 -0.0001093 0.5191764 -0.2988063 0.0007444 0.0005999 -0.000082 -0.234599 -0.5994782 0.3638949 0.0001055 -0.0215394 -0.0194037 0.0003502 -0.0006167 0.0008887 -0.2494691 -0.5358366 0.1017726 0.000684 -0.1474158 -1.8276153 -0.005761 -0.0003731 -0.0033697 -0.1866739 1.5836101 -0.1972017 0.0016237 0.5933068 2.0917885 0.0076722 0.0014136 0.0018989 0.2202821 0.2553735 0.07633 0.0008255 -0.0953728 0.1277457 0.0003801 0.0005975 0.0006194 -0.1922944 0.1851051 -0.1164954 0.0003649 -0.0574035 0.2572184 0.0006908 0.0005991 0.0006175 -0.1899322 0.0713483 0.0297925 0.0002 0.2538476 -0.3229771 -0.0005733 0.0008469 -0.0015081 0.0283791 -0.289642 -0.0739112 -0.0002201 0.0638657 -0.2438566 0.0000593 -0.0000009 -0.0001342 -0.2325144 -0.4424267 -0.4154018 -0.0039283 -0.5243917 -1.1512013 -0.0086605 0.0007468 0.0021581 -0.1674605 0.0356103 0.3940752 0.0039285 0.4223662 0.7466827 0.009734 0.0091808 0.0224495 -0.1504886 0.0851815 -0.0136181 -0.0023003 -0.1240085 -0.1915915 -0.0071103 -0.0307757 -0.0742025 0.0704802 0.1858695 0.0389543 -0.0001294 0.0754046 0.3141119 -0.0000403 -0.0001645 -0.0002315 0.3755052 0.1397634 -0.0734108 -0.0002654 -0.1114713 0.1133071 -0.0003684 -0.0003298 -0.0002831 0.2188177 0.1032505 0.0165768 -0.0001361 0.0038004 -0.1008828 -0.0005301 -0.0001805 -0.0005156 0.209579 -0.0485722 -0.0155027 -0.0002115 -0.0149285 0.123462 -0.0002941 -0.000845 -0.0000718 0.214522 0.1052235 -0.0255362 -0.0001675 0.0032401 -0.1315745 -0.000546 -0.0001187 -0.0005988 0.1885845 -0.0962239 -0.0905878 -0.0005935 -0.1032495 0.0733256 -0.0003617 -0.000623 -0.000344 0.1919131 0.0419215 0.0439819 0.071693 0.0243417 -0.0000058 0.079995 0.0479706 0.1186271 -0.0200238 -0.1431788 0.0276107 -0.0004648 -0.0621844 0.0357573 -0.0003647 -0.0008014 -0.0000414 0.120038 0.0425593 0.0449121 -0.0711029 0.024913 0.0010342 -0.0797678 -0.0476501 -0.1179759 -0.0216325 -0.0615219 0.1134906 -0.000219 0.1195523 0.0273285 -0.0001319 -0.0002265 -0.0001288 0.2096291 -0.0687822 -0.0516949 0.0348179 -0.0307828 -0.0152536 -0.0080719 0.0423251 0.0114926 0.1385465 0.0919399 -0.0966111 0.0359866 -0.0691009 -0.0396306 -0.0524951 0.0365638 -0.0526201 -0.0115475 0.0491852 -0.0602575 -0.0710503 -0.0341729 -0.0510845 0.0615541 -0.0579441 0.0907338 0.0492631 375.4441093|5.7838751|358.6385526|0.4170459|0.6715359|151.4538711 -0.000004631 -0.000000461 0.000009425 0.000014111 -0.000013315 -0.000000659 -0.000012547 -0.000007709 0.000002294 0.000000878 0.000001134 -0.000005079 -0.000003399 0.000023834 -0.000002729 -0.000023622 -0.000012417 -0.000002008 0.000001182 0.000002736 0.000000093 0.000000783 0.000005213 0.000000019 0.000002593 0.000013608 -0.000000257 0.000012456 -0.000009661 -0.000002765 0.000002560 0.000003810 0.000000188 -0.000001056 0.000009650 0.000000185 -0.000001207 -0.000001596 0.000001961 -0.000000148 0.000003919 -0.000000072 0.000001162 -0.000004804 0.000000805 0.000004257 -0.000003423 -0.000000184 0.000007384 -0.000005229 0.000000265 -0.000001989 0.000001586 -0.000001322 0.000001146 0.000002377 0.000000309 -0.000003158 0.000004774 -0.000000181 -0.000001648 -0.000006420 0.000000653 0.000004083 0.000003968 0.000000113 -0.000000066 0.000005805 -0.000000060 -0.000005611 -0.000004367 -0.000000951 -0.000004593 -0.000004706 -0.000000069 -0.000005175 -0.000003196 -0.000000951 0.000002947 0.000007456 0.000000121 0.000003848 -0.000006147 0.000000653 0.000004428 -0.000003344 0.000000104 0.000005032 -0.000003075 0.000000097 210.16989999999993 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;1;2;3;18;19;20;21;22;23;24;25;26;27;28;29;30/rA:30nN0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1862,1.2464,.0029;-.875,2.2186,.0027;-.6867,-.1723,-.0018;2.2682,.3527,.0031;-.174,1.063,.0011;-2.2075,2.123,.001;2.1571,-1.0459,.0005;3.552,.9313,.006;-2.8454,.8791,-.0023;-2.0336,-.2539,-.0035;3.3103,-1.8326,.0009;4.6896,.1345,.0064;-2.9884,3.4023,.0028;4.5796,-1.2586,.0038;-2.6091,-1.5614,-.0064;-3.1138,-2.6586,-.0089;-3.717,-3.9804,-.0127;1.443,2.2246,.0051;1.1834,-1.5073,-.0018;3.6464,2.013,.008;-3.9232,.797,-.0037;3.2039,-2.912,-.0011;5.6665,.6051,.0087;-2.7306,3.9999,-.8763;-4.0627,3.2151,0;-2.7345,3.9947,.8866;5.4668,-1.8808,.0041;-4.7898,-3.9203,.189;-3.578,-4.4633,-.9846;-3.2577,-4.6172,.7488; Gaussian 16 11-Jan-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 84 C1[X(C14H13N3)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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 0 210.16989999999993 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;1;2;3;18;19;20;21;22;23;24;25;26;27;28;29;30/rA:30nN0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1862,1.2464,.0029;-.875,2.2186,.0027;-.6867,-.1723,-.0018;2.2682,.3527,.0031;-.174,1.063,.0011;-2.2075,2.123,.001;2.1571,-1.0459,.0005;3.552,.9313,.006;-2.8454,.8791,-.0023;-2.0336,-.2539,-.0035;3.3103,-1.8326,.0009;4.6896,.1345,.0064;-2.9884,3.4023,.0028;4.5796,-1.2586,.0038;-2.6091,-1.5614,-.0064;-3.1138,-2.6586,-.0089;-3.717,-3.9804,-.0127;1.443,2.2246,.0051;1.1834,-1.5073,-.0018;3.6464,2.013,.008;-3.9232,.797,-.0037;3.2039,-2.912,-.0011;5.6665,.6051,.0087;-2.7306,3.9999,-.8763;-4.0627,3.2151,0;-2.7345,3.9947,.8866;5.4668,-1.8808,.0041;-4.7898,-3.9203,.189;-3.578,-4.4633,-.9846;-3.2577,-4.6172,.7488; oldchk=/home/apulgar/almacen/pesticidas/D/mepanipyrim/gaussian/water/CONF3/opt- #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction mepanipyrim CONF3 water 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 14 14 14 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 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 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 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 469 A 452 A 452 716 469 59 59 1044.5206391065 30 30 30 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 -0.0207909908 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.278955 0.000000 2.349668 2.398352 0.000000 1.403380 3.655307 3.001263 0.000000 1.372573 1.351626 1.337460 2.543434 0.000000 3.505140 1.335994 2.753451 4.813157 2.293234 0.000000 2.489521 4.455450 2.975038 1.403076 3.143527 5.393770 0.000000 2.386624 4.610282 4.380038 1.408107 3.728309 5.881483 2.419763 0.000000 4.048346 2.382657 2.401114 5.140670 2.677711 1.397964 5.360157 6.397591 0.000000 3.552231 2.730542 1.349325 4.344397 2.278625 2.383296 4.264926 5.709933 1.393815 0.000000 3.740602 5.824833 4.328133 2.421051 4.530411 6.789206 1.395914 2.774492 6.726508 5.572199 0.000000 3.675646 5.942091 5.385138 2.431226 4.951498 7.178116 2.794111 1.388996 7.571763 6.734457 2.402513 0.000000 4.698476 2.422383 4.251575 6.077228 3.659723 1.498791 6.801766 6.991608 2.527271 3.778842 8.190134 8.344564 0.000000 4.217795 6.468592 5.377165 2.817532 5.290184 7.582867 2.431743 2.419028 7.726571 6.689043 1.393046 1.397400 8.888113 0.000000 4.721090 4.158870 2.371722 5.239496 3.580087 3.706309 4.794016 6.646245 2.451961 1.428590 5.925578 7.493178 4.978241 7.195027 0.000000 5.808548 5.366520 3.474469 6.167164 4.742570 4.866752 5.512074 7.570968 3.547850 2.636151 6.476931 8.288214 6.062204 7.819675 1.207650 0.000000 7.166769 6.819542 4.866680 7.389180 6.163521 6.287398 6.566373 8.772927 4.937107 4.089159 7.348236 9.359763 7.418643 8.731683 2.660672 1.453025 0.000000 1.011321 2.317939 3.206417 2.045753 1.991025 3.651915 3.347644 2.473946 4.494525 4.269626 4.466314 3.861292 4.585238 4.687309 5.545594 6.679051 8.070249 0.000000 2.753721 4.256645 2.297689 2.153265 2.906642 4.967626 1.077525 3.399585 4.682498 3.452503 2.151662 3.871621 6.442672 3.405299 3.792832 4.448682 5.489128 3.740928 0.000000 2.576859 4.526067 4.853044 2.157756 3.936810 5.854998 3.402220 1.085755 6.590132 6.115684 3.860247 2.148729 6.778780 3.402027 7.204731 8.217294 9.494323 2.213603 4.296393 0.000000 5.129164 3.363450 3.378509 6.207363 3.758603 2.168383 6.353508 7.476376 1.080912 2.162185 7.696641 8.638298 2.767913 8.747716 2.699870 3.549150 4.781930 5.552835 5.602392 7.666685 0.000000 4.622058 6.554388 4.758418 3.396139 5.216347 7.391525 2.139569 3.859077 7.139049 5.873364 1.084632 3.389490 8.843928 2.150906 5.967768 6.322696 7.002883 5.430068 2.460821 4.944827 8.034413 0.000000 4.525950 6.737521 6.400651 3.407640 5.858453 8.019012 3.878381 2.139566 8.516336 7.747885 3.390335 1.084334 9.095740 2.157512 8.554511 9.367239 10.444078 4.523389 4.955903 2.462265 9.591640 4.293590 0.000000 4.867835 2.718228 4.727493 6.250065 3.991417 2.136731 7.079474 7.047331 3.242878 4.397966 8.442715 8.413106 1.093782 9.047888 5.630238 6.725635 8.087287 4.620288 6.812666 6.737677 3.527296 9.151915 9.100490 0.000000 5.605939 3.339831 4.782416 6.947918 4.444467 2.152706 7.539394 7.949726 2.634122 4.018836 8.935305 9.278642 1.090423 9.731488 4.992822 5.949841 7.203852 5.594029 7.058442 7.802270 2.422090 9.504926 10.073178 1.777097 0.000000 4.868900 2.719142 4.727258 6.250780 3.991914 2.136636 7.079672 7.048359 3.241836 4.397078 8.442849 8.413931 1.093801 9.048316 5.628879 6.724008 8.085645 4.621854 6.812561 6.739106 3.525755 9.151778 9.101491 1.762819 1.777037 0.000000 5.301226 7.551376 6.386313 3.901215 6.362753 8.655987 3.413338 3.402184 8.758423 7.674817 2.157051 2.159957 9.970083 1.083686 8.082196 8.615737 9.420793 5.748551 4.299695 4.298301 9.764372 2.486813 2.493962 10.126939 10.806436 10.127300 0.000000 7.902110 7.283388 5.560505 8.252854 6.795146 6.574651 7.520483 9.651810 5.181882 4.590922 8.366931 10.311884 7.543268 9.741888 3.218409 2.107208 1.093224 8.754545 6.445001 10.315387 4.800179 8.059252 11.395041 8.252562 7.174883 8.207281 10.459050 0.000000 7.501571 7.275217 5.266623 7.638548 6.564888 6.799192 6.748331 8.995507 5.481112 4.589837 7.439071 9.511829 7.949216 8.820004 3.211892 2.103455 1.094112 8.421251 5.689828 9.752904 5.362098 7.026160 10.589417 8.506144 7.756397 8.703486 9.458035 1.772181 0.000000 7.395136 7.277601 5.189484 7.469469 6.506374 6.862480 6.529539 8.815354 5.562721 4.593821 7.173034 9.289289 8.058679 8.559137 3.213873 2.105010 1.093747 8.334323 5.473445 9.600840 5.506671 6.724755 10.366439 8.784830 7.909121 8.628970 9.173873 1.773777 1.769421 0.000000 C14H13N3 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 0 210.16989999999993 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;1;2;3;18;19;20;21;22;23;24;25;26;27;28;29;30/rA:30nN0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2179,-1.2452,.0008;-.831,-2.243,.0001;-.6727,.1501,.0003;2.2886,-.3381,.0003;-.1446,-1.0787,.0004;-2.1647,-2.1641,-.0001;2.1601,1.0591,.0001;3.5795,-.9006,.0002;-2.8181,-.9282,-.0001;-2.0204,.2149,0;3.3033,1.8601,-.0003;4.7071,-.0896,-.0002;-2.9296,-3.453,-.0005;4.5797,1.3019,-.0005;-2.6122,1.5151,-.0003;-3.1305,2.6059,-.0007;-3.7502,3.9201,-.0001;1.4868,-2.2201,.0008;1.1806,1.5083,.0002;3.6874,-1.981,.0004;-3.8968,-.8596,-.0002;3.1835,2.9381,-.0005;5.6898,-.5481,-.0003;-2.6655,-4.0456,.88;-4.0061,-3.2792,.0005;-2.6671,-4.0439,-.8828;5.4591,1.9352,-.0008;-4.8219,3.8463,-.2031;-3.6185,4.4065,.971;-3.2979,4.5612,-.7622; 0.6135617 0.2782037 0.1918695 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= 452 RedAO= T EigKep= 1.43D-06 NBF= 452 NBsUse= 449 1.00D-06 EigRej= 8.56D-07 NBFU= 449 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= 466 466 466 466 466 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -705.757103811327 -705.757103811 1 7.026269448110e+02 -3.729628714026e+03 1.276737953658e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324171920 LenY= 11323951490 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. PT148.500S 2023-01-11T20:53:37.000 -14.35198 -14.31726 -14.31608 -10.28630 -10.25092 -10.23474 -10.22747 -10.19126 -10.18565 -10.17917 -10.17644 -10.17543 -10.17515 -10.17493 -10.17003 -10.16919 -10.16468 -1.01684 -0.94363 -0.90517 -0.85503 -0.81183 -0.78862 -0.75136 -0.74660 -0.73858 -0.71098 -0.66700 -0.64840 -0.61734 -0.59159 -0.56372 -0.54177 -0.51428 -0.49758 -0.48555 -0.47037 -0.46275 -0.45376 -0.44127 -0.43493 -0.43057 -0.42992 -0.42213 -0.41977 -0.40385 -0.39275 -0.38856 -0.36735 -0.35632 -0.34816 -0.32286 -0.31959 -0.28711 -0.28287 -0.26641 -0.26253 -0.26100 -0.21488 -0.06536 -0.03219 -0.01720 0.00144 0.00949 0.01325 0.01624 0.02933 0.03122 0.03833 0.03962 0.03991 0.04820 0.05149 0.05562 0.05616 0.06234 0.06497 0.07123 0.07251 0.07791 0.08073 0.08618 0.08655 0.09668 0.09741 0.10007 0.11201 0.11439 0.11634 0.12076 0.13035 0.13186 0.13615 0.13916 0.14139 0.14984 0.15085 0.15580 0.15888 0.16400 0.16763 0.17480 0.17598 0.17993 0.18128 0.18323 0.19131 0.19201 0.19915 0.20139 0.20169 0.20488 0.20873 0.21055 0.21239 0.21406 0.22170 0.22354 0.22720 0.22972 0.23469 0.23555 0.24194 0.24249 0.24326 0.24469 0.24800 0.25425 0.25708 0.26386 0.27301 0.27648 0.27943 0.28090 0.28590 0.28639 0.29353 0.30068 0.30669 0.31354 0.31851 0.32645 0.33443 0.33484 0.34214 0.34425 0.34704 0.35555 0.35751 0.36751 0.38450 0.38834 0.40653 0.41907 0.42784 0.42963 0.43916 0.44455 0.45191 0.46459 0.47400 0.48227 0.49551 0.50181 0.50288 0.53093 0.53524 0.53781 0.53987 0.55395 0.55425 0.56684 0.57427 0.57797 0.57880 0.58917 0.59418 0.59585 0.60003 0.60596 0.60985 0.61835 0.62483 0.62781 0.64143 0.64450 0.64701 0.66389 0.67020 0.67771 0.68908 0.69331 0.69538 0.70398 0.71015 0.71176 0.72180 0.72757 0.72972 0.74359 0.75313 0.75539 0.76182 0.77782 0.79793 0.80941 0.81401 0.82577 0.83172 0.83633 0.84269 0.84940 0.86348 0.86894 0.88550 0.88881 0.89803 0.89950 0.90086 0.92182 0.92562 0.93091 0.94129 0.94445 0.96375 0.96974 0.97818 0.98048 1.00382 1.00717 1.01224 1.01670 1.01939 1.04941 1.05579 1.06534 1.06852 1.08328 1.09774 1.09868 1.12160 1.13227 1.14269 1.15129 1.16332 1.17446 1.19441 1.20396 1.20839 1.22172 1.23501 1.27009 1.28607 1.29564 1.31965 1.33677 1.36560 1.38048 1.39192 1.41788 1.42583 1.45201 1.45997 1.46709 1.49017 1.49932 1.51575 1.52073 1.53950 1.54237 1.56020 1.56177 1.56321 1.56632 1.57288 1.57360 1.58035 1.58482 1.59784 1.60540 1.63089 1.63879 1.65116 1.65858 1.66841 1.66877 1.68952 1.70972 1.72965 1.73229 1.74623 1.75148 1.77487 1.78386 1.79679 1.80974 1.81713 1.83007 1.83552 1.85961 1.86698 1.89482 1.91239 1.91428 1.93097 1.93460 1.95483 1.95586 1.96604 1.96772 1.98538 1.99185 2.01190 2.01406 2.03731 2.04930 2.06388 2.08305 2.11553 2.13788 2.14945 2.15354 2.17107 2.18321 2.20411 2.21541 2.23797 2.27897 2.29253 2.30313 2.31992 2.33966 2.35775 2.38329 2.39807 2.40392 2.41220 2.42993 2.43757 2.44716 2.45814 2.46411 2.48138 2.49479 2.51802 2.53817 2.54282 2.55573 2.56127 2.57476 2.59458 2.60095 2.62566 2.64402 2.65292 2.66119 2.67978 2.69322 2.70473 2.72078 2.72973 2.73147 2.75674 2.76241 2.76915 2.78526 2.79188 2.79482 2.79919 2.80940 2.82413 2.83180 2.84302 2.84821 2.86779 2.87949 2.87994 2.90204 2.91740 2.94475 2.95232 2.95644 2.96260 2.96796 2.99796 3.01310 3.04577 3.05779 3.07799 3.09465 3.10667 3.16600 3.19590 3.20577 3.27634 3.29005 3.34799 3.37085 3.39612 3.44626 3.48258 3.51498 3.51965 3.54323 3.61724 3.64982 3.67043 3.70493 3.76137 3.79919 3.81266 3.82040 3.83738 3.90095 3.92290 3.92987 3.93985 3.94651 4.00490 4.05371 4.06189 4.15876 4.19098 4.27748 4.39259 4.44950 4.55735 4.78087 4.85353 4.94071 5.31424 5.36478 23.52151 23.64269 23.80831 23.88776 23.93183 23.95749 23.96171 23.96280 24.00179 24.06565 24.09802 24.10332 24.19646 25.11323 35.60745 35.70397 35.72433 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 N N N 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 -0.275790 -0.106232 -0.117578 -0.380474 -0.214398 0.479829 0.681721 -0.170850 -1.059360 0.026382 -0.752123 -0.453555 -0.428007 0.016895 0.370024 0.218438 -0.326356 0.373822 0.195401 0.158070 0.174409 0.162398 0.165338 0.179265 0.171355 0.179381 0.160636 0.189996 0.191127 0.190235 -0.00000 -3.1310 -0.0603 0.0084 3.1315 -74.6722 -78.5000 -105.2261 -8.0133 -0.0349 0.0385 11.4606 7.6328 -19.0934 -8.0133 -0.0349 0.0385 -35.7155 51.1615 0.5017 -52.2417 11.9942 -0.2708 -14.9910 -4.0666 0.0629 -0.3465 -4463.8533 -2058.6407 -134.0849 -132.5889 4.0450 -182.6677 -0.4860 -1.9502 2.1937 -895.4540 -957.6007 -419.5373 0.2941 -1.8363 -13.0014 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GALAPAGAR APULGAR 2023-01-11T00:00:00.000 0 Wavefunction mepanipyrim CONF3water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-705.7571038 RMSD=5.769e-09 Dipole=-1.2320061,0.0083831,-0.0049302 Quadrupole=8.3714774,5.8236423,-14.1951197,5.9911804,0.0668483,0.0753306 PG=C01 [X(C14H13N3)] 0 1.1862357823 1.2464459573 0.0028677307 0 -0.8749502667 2.2186322126 0.0026717009 0 -0.6867359477 -0.1723187087 -0.0018297325 0 2.268240528 0.3527229058 0.0030651636 0 -0.1740167565 1.0629585843 0.001144239 0 -2.2075196517 2.1230470852 0.0009723981 0 2.1571387555 -1.0459452677 0.0004929526 0 3.5519657035 0.9313461899 0.0060164908 0 -2.845406328 0.8791047205 -0.0022563512 0 -2.0335923761 -0.2538903796 -0.0034604044 0 3.3102890325 -1.8325956471 0.000906917 0 4.6896489732 0.1344851433 0.0063822163 0 -2.9884361277 3.4023204161 0.0028413417 0 4.5795657163 -1.2585696098 0.0038261701 0 -2.6090769206 -1.561436665 -0.0064113901 0 -3.1137518623 -2.65857667 -0.0088514395 0 -3.7170253537 -3.9804422061 -0.0127042619 0 1.4429799983 2.2246321481 0.0051183185 0 1.1833654004 -1.5072697305 -0.0018031457 0 3.6464392176 2.0129808963 0.0080165971 0 -3.9231970393 0.7970327857 -0.0037088651 0 3.2038593262 -2.911991253 -0.0011138163 0 5.6665147938 0.6051304853 0.0086819149 0 -2.7305985693 3.9998744578 -0.876253802 0 -4.0626629227 3.2151018352 -0.0000068298 0 -2.7344959441 3.9947457993 0.8865529968 0 5.4667988593 -1.8808177434 0.0041025259 0 -4.7898041408 -3.9203376681 0.1889658461 0 -3.5779688565 -4.4632633029 -0.9846235342 0 -3.257730817 -4.6172434508 0.7487517086 Gaussian 16 11-Jan-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 84 C1[X(C14H13N3)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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 0 210.16989999999993 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;1;2;3;18;19;20;21;22;23;24;25;26;27;28;29;30/rA:30nN0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1862,1.2464,.0029;-.875,2.2186,.0027;-.6867,-.1723,-.0018;2.2682,.3527,.0031;-.174,1.063,.0011;-2.2075,2.123,.001;2.1571,-1.0459,.0005;3.552,.9313,.006;-2.8454,.8791,-.0023;-2.0336,-.2539,-.0035;3.3103,-1.8326,.0009;4.6896,.1345,.0064;-2.9884,3.4023,.0028;4.5796,-1.2586,.0038;-2.6091,-1.5614,-.0064;-3.1138,-2.6586,-.0089;-3.717,-3.9804,-.0127;1.443,2.2246,.0051;1.1834,-1.5073,-.0018;3.6464,2.013,.008;-3.9232,.797,-.0037;3.2039,-2.912,-.0011;5.6665,.6051,.0087;-2.7306,3.9999,-.8763;-4.0627,3.2151,0;-2.7345,3.9947,.8866;5.4668,-1.8808,.0041;-4.7898,-3.9203,.189;-3.578,-4.4633,-.9846;-3.2577,-4.6172,.7488; oldchk=/home/apulgar/almacen/pesticidas/D/mepanipyrim/gaussian/water/CONF3/opt- #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 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 mepanipyrim CONF3 water 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 14 14 14 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 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 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 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 469 A 452 A 452 716 469 59 59 1044.5206391065 30 30 30 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 -0.0207909908 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.278955 0.000000 2.349668 2.398352 0.000000 1.403380 3.655307 3.001263 0.000000 1.372573 1.351626 1.337460 2.543434 0.000000 3.505140 1.335994 2.753451 4.813157 2.293234 0.000000 2.489521 4.455450 2.975038 1.403076 3.143527 5.393770 0.000000 2.386624 4.610282 4.380038 1.408107 3.728309 5.881483 2.419763 0.000000 4.048346 2.382657 2.401114 5.140670 2.677711 1.397964 5.360157 6.397591 0.000000 3.552231 2.730542 1.349325 4.344397 2.278625 2.383296 4.264926 5.709933 1.393815 0.000000 3.740602 5.824833 4.328133 2.421051 4.530411 6.789206 1.395914 2.774492 6.726508 5.572199 0.000000 3.675646 5.942091 5.385138 2.431226 4.951498 7.178116 2.794111 1.388996 7.571763 6.734457 2.402513 0.000000 4.698476 2.422383 4.251575 6.077228 3.659723 1.498791 6.801766 6.991608 2.527271 3.778842 8.190134 8.344564 0.000000 4.217795 6.468592 5.377165 2.817532 5.290184 7.582867 2.431743 2.419028 7.726571 6.689043 1.393046 1.397400 8.888113 0.000000 4.721090 4.158870 2.371722 5.239496 3.580087 3.706309 4.794016 6.646245 2.451961 1.428590 5.925578 7.493178 4.978241 7.195027 0.000000 5.808548 5.366520 3.474469 6.167164 4.742570 4.866752 5.512074 7.570968 3.547850 2.636151 6.476931 8.288214 6.062204 7.819675 1.207650 0.000000 7.166769 6.819542 4.866680 7.389180 6.163521 6.287398 6.566373 8.772927 4.937107 4.089159 7.348236 9.359763 7.418643 8.731683 2.660672 1.453025 0.000000 1.011321 2.317939 3.206417 2.045753 1.991025 3.651915 3.347644 2.473946 4.494525 4.269626 4.466314 3.861292 4.585238 4.687309 5.545594 6.679051 8.070249 0.000000 2.753721 4.256645 2.297689 2.153265 2.906642 4.967626 1.077525 3.399585 4.682498 3.452503 2.151662 3.871621 6.442672 3.405299 3.792832 4.448682 5.489128 3.740928 0.000000 2.576859 4.526067 4.853044 2.157756 3.936810 5.854998 3.402220 1.085755 6.590132 6.115684 3.860247 2.148729 6.778780 3.402027 7.204731 8.217294 9.494323 2.213603 4.296393 0.000000 5.129164 3.363450 3.378509 6.207363 3.758603 2.168383 6.353508 7.476376 1.080912 2.162185 7.696641 8.638298 2.767913 8.747716 2.699870 3.549150 4.781930 5.552835 5.602392 7.666685 0.000000 4.622058 6.554388 4.758418 3.396139 5.216347 7.391525 2.139569 3.859077 7.139049 5.873364 1.084632 3.389490 8.843928 2.150906 5.967768 6.322696 7.002883 5.430068 2.460821 4.944827 8.034413 0.000000 4.525950 6.737521 6.400651 3.407640 5.858453 8.019012 3.878381 2.139566 8.516336 7.747885 3.390335 1.084334 9.095740 2.157512 8.554511 9.367239 10.444078 4.523389 4.955903 2.462265 9.591640 4.293590 0.000000 4.867835 2.718228 4.727493 6.250065 3.991417 2.136731 7.079474 7.047331 3.242878 4.397966 8.442715 8.413106 1.093782 9.047888 5.630238 6.725635 8.087287 4.620288 6.812666 6.737677 3.527296 9.151915 9.100490 0.000000 5.605939 3.339831 4.782416 6.947918 4.444467 2.152706 7.539394 7.949726 2.634122 4.018836 8.935305 9.278642 1.090423 9.731488 4.992822 5.949841 7.203852 5.594029 7.058442 7.802270 2.422090 9.504926 10.073178 1.777097 0.000000 4.868900 2.719142 4.727258 6.250780 3.991914 2.136636 7.079672 7.048359 3.241836 4.397078 8.442849 8.413931 1.093801 9.048316 5.628879 6.724008 8.085645 4.621854 6.812561 6.739106 3.525755 9.151778 9.101491 1.762819 1.777037 0.000000 5.301226 7.551376 6.386313 3.901215 6.362753 8.655987 3.413338 3.402184 8.758423 7.674817 2.157051 2.159957 9.970083 1.083686 8.082196 8.615737 9.420793 5.748551 4.299695 4.298301 9.764372 2.486813 2.493962 10.126939 10.806436 10.127300 0.000000 7.902110 7.283388 5.560505 8.252854 6.795146 6.574651 7.520483 9.651810 5.181882 4.590922 8.366931 10.311884 7.543268 9.741888 3.218409 2.107208 1.093224 8.754545 6.445001 10.315387 4.800179 8.059252 11.395041 8.252562 7.174883 8.207281 10.459050 0.000000 7.501571 7.275217 5.266623 7.638548 6.564888 6.799192 6.748331 8.995507 5.481112 4.589837 7.439071 9.511829 7.949216 8.820004 3.211892 2.103455 1.094112 8.421251 5.689828 9.752904 5.362098 7.026160 10.589417 8.506144 7.756397 8.703486 9.458035 1.772181 0.000000 7.395136 7.277601 5.189484 7.469469 6.506374 6.862480 6.529539 8.815354 5.562721 4.593821 7.173034 9.289289 8.058679 8.559137 3.213873 2.105010 1.093747 8.334323 5.473445 9.600840 5.506671 6.724755 10.366439 8.784830 7.909121 8.628970 9.173873 1.773777 1.769421 0.000000 C14H13N3 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 0 210.16989999999993 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;1;2;3;18;19;20;21;22;23;24;25;26;27;28;29;30/rA:30nN0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2179,-1.2452,.0008;-.831,-2.243,.0001;-.6727,.1501,.0003;2.2886,-.3381,.0003;-.1446,-1.0787,.0004;-2.1647,-2.1641,-.0001;2.1601,1.0591,.0001;3.5795,-.9006,.0002;-2.8181,-.9282,-.0001;-2.0204,.2149,0;3.3033,1.8601,-.0003;4.7071,-.0896,-.0002;-2.9296,-3.453,-.0005;4.5797,1.3019,-.0005;-2.6122,1.5151,-.0003;-3.1305,2.6059,-.0007;-3.7502,3.9201,-.0001;1.4868,-2.2201,.0008;1.1806,1.5083,.0002;3.6874,-1.981,.0004;-3.8968,-.8596,-.0002;3.1835,2.9381,-.0005;5.6898,-.5481,-.0003;-2.6655,-4.0456,.88;-4.0061,-3.2792,.0005;-2.6671,-4.0439,-.8828;5.4591,1.9352,-.0008;-4.8219,3.8463,-.2031;-3.6185,4.4065,.971;-3.2979,4.5612,-.7622; 0.6135617 0.2782037 0.1918695 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= 452 RedAO= T EigKep= 1.43D-06 NBF= 452 NBsUse= 449 1.00D-06 EigRej= 8.56D-07 NBFU= 449 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= 466 466 466 466 466 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -705.757103811325 -705.757103811 1 7.026269448110e+02 -3.729628714026e+03 1.276737953658e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324171920 LenY= 11323951490 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 3.4613 358.20 0.0489 0.000 59 60 0.70201 -705.629903078 2 Singlet-A 4.2417 292.30 0.0033 0.000 56 60 0.70418 3 Singlet-A 4.4254 280.17 0.7725 0.000 57 60 0.15503 59 61 0.68064 4 Singlet-A 4.6431 267.03 0.0191 0.000 58 61 0.21811 58 64 0.10198 59 62 0.65574 5 Singlet-A 4.7478 261.14 0.0001 0.000 55 60 0.70033 6 Singlet-A 4.8153 257.48 0.0462 0.000 58 60 0.69991 7 Singlet-A 4.8650 254.85 0.4215 0.000 57 60 0.67164 59 61 -0.15158 8 Singlet-A 5.1879 238.99 0.0000 0.000 59 63 0.66737 59 65 0.20200 9 Singlet-A 5.2060 238.15 0.0006 0.000 56 61 0.68389 56 64 -0.14277 10 Singlet-A 5.3368 232.32 0.1514 0.000 54 60 0.60939 54 61 0.10051 57 61 -0.26838 59 64 -0.15320 PT6489.700S 2023-01-11T21:07:11.000 -14.35198 -14.31726 -14.31608 -10.28630 -10.25092 -10.23474 -10.22747 -10.19126 -10.18565 -10.17917 -10.17644 -10.17543 -10.17515 -10.17493 -10.17003 -10.16919 -10.16468 -1.01684 -0.94363 -0.90517 -0.85503 -0.81183 -0.78862 -0.75136 -0.74660 -0.73858 -0.71098 -0.66700 -0.64840 -0.61734 -0.59159 -0.56372 -0.54177 -0.51428 -0.49758 -0.48555 -0.47037 -0.46275 -0.45376 -0.44127 -0.43493 -0.43057 -0.42992 -0.42213 -0.41977 -0.40385 -0.39275 -0.38856 -0.36735 -0.35632 -0.34816 -0.32286 -0.31959 -0.28711 -0.28287 -0.26641 -0.26253 -0.26100 -0.21488 -0.06536 -0.03219 -0.01720 0.00144 0.00949 0.01325 0.01624 0.02933 0.03122 0.03833 0.03962 0.03991 0.04820 0.05149 0.05562 0.05616 0.06234 0.06497 0.07123 0.07251 0.07791 0.08073 0.08618 0.08655 0.09668 0.09741 0.10007 0.11201 0.11439 0.11634 0.12076 0.13035 0.13186 0.13615 0.13916 0.14139 0.14984 0.15085 0.15580 0.15888 0.16400 0.16763 0.17480 0.17598 0.17993 0.18128 0.18323 0.19131 0.19201 0.19915 0.20139 0.20169 0.20488 0.20873 0.21055 0.21239 0.21406 0.22170 0.22354 0.22720 0.22972 0.23469 0.23555 0.24194 0.24249 0.24326 0.24469 0.24800 0.25425 0.25708 0.26386 0.27301 0.27648 0.27943 0.28090 0.28590 0.28639 0.29353 0.30068 0.30669 0.31354 0.31851 0.32645 0.33443 0.33484 0.34214 0.34425 0.34704 0.35555 0.35751 0.36751 0.38450 0.38834 0.40653 0.41907 0.42784 0.42963 0.43916 0.44455 0.45191 0.46459 0.47400 0.48227 0.49551 0.50181 0.50288 0.53093 0.53524 0.53781 0.53987 0.55395 0.55425 0.56684 0.57427 0.57797 0.57880 0.58917 0.59418 0.59585 0.60003 0.60596 0.60985 0.61835 0.62483 0.62781 0.64143 0.64450 0.64701 0.66389 0.67020 0.67771 0.68908 0.69331 0.69538 0.70398 0.71015 0.71176 0.72180 0.72757 0.72972 0.74359 0.75313 0.75539 0.76182 0.77782 0.79793 0.80941 0.81401 0.82577 0.83172 0.83633 0.84269 0.84940 0.86348 0.86894 0.88550 0.88881 0.89803 0.89950 0.90086 0.92182 0.92562 0.93091 0.94129 0.94445 0.96375 0.96974 0.97818 0.98048 1.00382 1.00717 1.01224 1.01670 1.01939 1.04941 1.05579 1.06534 1.06852 1.08328 1.09774 1.09868 1.12160 1.13227 1.14269 1.15129 1.16332 1.17446 1.19441 1.20396 1.20839 1.22172 1.23501 1.27009 1.28607 1.29564 1.31965 1.33677 1.36560 1.38048 1.39192 1.41788 1.42583 1.45201 1.45997 1.46709 1.49017 1.49932 1.51575 1.52073 1.53950 1.54237 1.56020 1.56177 1.56321 1.56632 1.57288 1.57360 1.58035 1.58482 1.59784 1.60540 1.63089 1.63879 1.65116 1.65858 1.66841 1.66877 1.68952 1.70972 1.72965 1.73229 1.74623 1.75148 1.77487 1.78386 1.79679 1.80974 1.81713 1.83007 1.83552 1.85961 1.86698 1.89482 1.91239 1.91428 1.93097 1.93460 1.95483 1.95586 1.96604 1.96772 1.98538 1.99185 2.01190 2.01406 2.03731 2.04930 2.06388 2.08305 2.11553 2.13788 2.14945 2.15354 2.17107 2.18321 2.20411 2.21541 2.23797 2.27897 2.29253 2.30313 2.31992 2.33966 2.35775 2.38329 2.39807 2.40392 2.41220 2.42993 2.43757 2.44716 2.45814 2.46411 2.48138 2.49479 2.51802 2.53817 2.54282 2.55573 2.56127 2.57476 2.59458 2.60095 2.62566 2.64402 2.65292 2.66119 2.67978 2.69322 2.70473 2.72078 2.72973 2.73147 2.75674 2.76241 2.76915 2.78526 2.79188 2.79482 2.79919 2.80940 2.82413 2.83180 2.84302 2.84821 2.86779 2.87949 2.87994 2.90204 2.91740 2.94475 2.95232 2.95644 2.96260 2.96796 2.99796 3.01310 3.04577 3.05779 3.07799 3.09465 3.10667 3.16600 3.19590 3.20577 3.27634 3.29005 3.34799 3.37085 3.39612 3.44626 3.48258 3.51498 3.51965 3.54323 3.61724 3.64982 3.67043 3.70493 3.76137 3.79919 3.81266 3.82040 3.83738 3.90095 3.92290 3.92987 3.93985 3.94651 4.00490 4.05371 4.06189 4.15876 4.19098 4.27748 4.39259 4.44950 4.55735 4.78087 4.85353 4.94071 5.31424 5.36478 23.52151 23.64269 23.80831 23.88776 23.93183 23.95749 23.96171 23.96280 24.00179 24.06565 24.09802 24.10332 24.19646 25.11323 35.60745 35.70397 35.72433 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 N N N 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 -0.275790 -0.106232 -0.117578 -0.380474 -0.214398 0.479829 0.681721 -0.170850 -1.059360 0.026382 -0.752123 -0.453555 -0.428007 0.016895 0.370024 0.218438 -0.326356 0.373822 0.195401 0.158070 0.174409 0.162398 0.165338 0.179265 0.171355 0.179381 0.160636 0.189996 0.191127 0.190235 -0.00000 -3.1310 -0.0603 0.0084 3.1315 -74.6722 -78.5000 -105.2261 -8.0133 -0.0349 0.0385 11.4606 7.6328 -19.0934 -8.0133 -0.0349 0.0385 -35.7155 51.1615 0.5017 -52.2417 11.9942 -0.2708 -14.9910 -4.0666 0.0629 -0.3465 -4463.8533 -2058.6407 -134.0849 -132.5889 4.0450 -182.6677 -0.4860 -1.9502 2.1937 -895.4540 -957.6007 -419.5373 0.2941 -1.8363 -13.0014 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GALAPAGAR APULGAR 2023-01-11T00:00:00.000 0 Electronicspectrum mepanipyrim CONF3 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-705.7571038 RMSD=5.513e-09 PG=C01 [X(C14H13N3)] 0 1.1862357823 1.2464459573 0.0028677307 0 -0.8749502667 2.2186322126 0.0026717009 0 -0.6867359477 -0.1723187087 -0.0018297325 0 2.268240528 0.3527229058 0.0030651636 0 -0.1740167565 1.0629585843 0.001144239 0 -2.2075196517 2.1230470852 0.0009723981 0 2.1571387555 -1.0459452677 0.0004929526 0 3.5519657035 0.9313461899 0.0060164908 0 -2.845406328 0.8791047205 -0.0022563512 0 -2.0335923761 -0.2538903796 -0.0034604044 0 3.3102890325 -1.8325956471 0.000906917 0 4.6896489732 0.1344851433 0.0063822163 0 -2.9884361277 3.4023204161 0.0028413417 0 4.5795657163 -1.2585696098 0.0038261701 0 -2.6090769206 -1.561436665 -0.0064113901 0 -3.1137518623 -2.65857667 -0.0088514395 0 -3.7170253537 -3.9804422061 -0.0127042619 0 1.4429799983 2.2246321481 0.0051183185 0 1.1833654004 -1.5072697305 -0.0018031457 0 3.6464392176 2.0129808963 0.0080165971 0 -3.9231970393 0.7970327857 -0.0037088651 0 3.2038593262 -2.911991253 -0.0011138163 0 5.6665147938 0.6051304853 0.0086819149 0 -2.7305985693 3.9998744578 -0.876253802 0 -4.0626629227 3.2151018352 -0.0000068298 0 -2.7344959441 3.9947457993 0.8865529968 0 5.4667988593 -1.8808177434 0.0041025259 0 -4.7898041408 -3.9203376681 0.1889658461 0 -3.5779688565 -4.4632633029 -0.9846235342 0 -3.257730817 -4.6172434508 0.7487517086 Gaussian 16 11-Jan-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 84 C1[X(C14H13N3)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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 0 210.16989999999993 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;1;2;3;18;19;20;21;22;23;24;25;26;27;28;29;30/rA:30nN0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1862,1.2464,.0029;-.875,2.2186,.0027;-.6867,-.1723,-.0018;2.2682,.3527,.0031;-.174,1.063,.0011;-2.2075,2.123,.001;2.1571,-1.0459,.0005;3.552,.9313,.006;-2.8454,.8791,-.0023;-2.0336,-.2539,-.0035;3.3103,-1.8326,.0009;4.6896,.1345,.0064;-2.9884,3.4023,.0028;4.5796,-1.2586,.0038;-2.6091,-1.5614,-.0064;-3.1138,-2.6586,-.0089;-3.717,-3.9804,-.0127;1.443,2.2246,.0051;1.1834,-1.5073,-.0018;3.6464,2.013,.008;-3.9232,.797,-.0037;3.2039,-2.912,-.0011;5.6665,.6051,.0087;-2.7306,3.9999,-.8763;-4.0627,3.2151,0;-2.7345,3.9947,.8866;5.4668,-1.8808,.0041;-4.7898,-3.9203,.189;-3.578,-4.4633,-.9846;-3.2577,-4.6172,.7488; oldchk=/home/apulgar/almacen/pesticidas/D/mepanipyrim/gaussian/water/CONF3/opt- #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 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=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point mepanipyrim CONF3 water 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 14 14 14 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 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 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 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 882 A 780 A 780 1129 882 59 59 1044.5206391065 30 30 30 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 -0.0207909908 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.278955 0.000000 2.349668 2.398352 0.000000 1.403380 3.655307 3.001263 0.000000 1.372573 1.351626 1.337460 2.543434 0.000000 3.505140 1.335994 2.753451 4.813157 2.293234 0.000000 2.489521 4.455450 2.975038 1.403076 3.143527 5.393770 0.000000 2.386624 4.610282 4.380038 1.408107 3.728309 5.881483 2.419763 0.000000 4.048346 2.382657 2.401114 5.140670 2.677711 1.397964 5.360157 6.397591 0.000000 3.552231 2.730542 1.349325 4.344397 2.278625 2.383296 4.264926 5.709933 1.393815 0.000000 3.740602 5.824833 4.328133 2.421051 4.530411 6.789206 1.395914 2.774492 6.726508 5.572199 0.000000 3.675646 5.942091 5.385138 2.431226 4.951498 7.178116 2.794111 1.388996 7.571763 6.734457 2.402513 0.000000 4.698476 2.422383 4.251575 6.077228 3.659723 1.498791 6.801766 6.991608 2.527271 3.778842 8.190134 8.344564 0.000000 4.217795 6.468592 5.377165 2.817532 5.290184 7.582867 2.431743 2.419028 7.726571 6.689043 1.393046 1.397400 8.888113 0.000000 4.721090 4.158870 2.371722 5.239496 3.580087 3.706309 4.794016 6.646245 2.451961 1.428590 5.925578 7.493178 4.978241 7.195027 0.000000 5.808548 5.366520 3.474469 6.167164 4.742570 4.866752 5.512074 7.570968 3.547850 2.636151 6.476931 8.288214 6.062204 7.819675 1.207650 0.000000 7.166769 6.819542 4.866680 7.389180 6.163521 6.287398 6.566373 8.772927 4.937107 4.089159 7.348236 9.359763 7.418643 8.731683 2.660672 1.453025 0.000000 1.011321 2.317939 3.206417 2.045753 1.991025 3.651915 3.347644 2.473946 4.494525 4.269626 4.466314 3.861292 4.585238 4.687309 5.545594 6.679051 8.070249 0.000000 2.753721 4.256645 2.297689 2.153265 2.906642 4.967626 1.077525 3.399585 4.682498 3.452503 2.151662 3.871621 6.442672 3.405299 3.792832 4.448682 5.489128 3.740928 0.000000 2.576859 4.526067 4.853044 2.157756 3.936810 5.854998 3.402220 1.085755 6.590132 6.115684 3.860247 2.148729 6.778780 3.402027 7.204731 8.217294 9.494323 2.213603 4.296393 0.000000 5.129164 3.363450 3.378509 6.207363 3.758603 2.168383 6.353508 7.476376 1.080912 2.162185 7.696641 8.638298 2.767913 8.747716 2.699870 3.549150 4.781930 5.552835 5.602392 7.666685 0.000000 4.622058 6.554388 4.758418 3.396139 5.216347 7.391525 2.139569 3.859077 7.139049 5.873364 1.084632 3.389490 8.843928 2.150906 5.967768 6.322696 7.002883 5.430068 2.460821 4.944827 8.034413 0.000000 4.525950 6.737521 6.400651 3.407640 5.858453 8.019012 3.878381 2.139566 8.516336 7.747885 3.390335 1.084334 9.095740 2.157512 8.554511 9.367239 10.444078 4.523389 4.955903 2.462265 9.591640 4.293590 0.000000 4.867835 2.718228 4.727493 6.250065 3.991417 2.136731 7.079474 7.047331 3.242878 4.397966 8.442715 8.413106 1.093782 9.047888 5.630238 6.725635 8.087287 4.620288 6.812666 6.737677 3.527296 9.151915 9.100490 0.000000 5.605939 3.339831 4.782416 6.947918 4.444467 2.152706 7.539394 7.949726 2.634122 4.018836 8.935305 9.278642 1.090423 9.731488 4.992822 5.949841 7.203852 5.594029 7.058442 7.802270 2.422090 9.504926 10.073178 1.777097 0.000000 4.868900 2.719142 4.727258 6.250780 3.991914 2.136636 7.079672 7.048359 3.241836 4.397078 8.442849 8.413931 1.093801 9.048316 5.628879 6.724008 8.085645 4.621854 6.812561 6.739106 3.525755 9.151778 9.101491 1.762819 1.777037 0.000000 5.301226 7.551376 6.386313 3.901215 6.362753 8.655987 3.413338 3.402184 8.758423 7.674817 2.157051 2.159957 9.970083 1.083686 8.082196 8.615737 9.420793 5.748551 4.299695 4.298301 9.764372 2.486813 2.493962 10.126939 10.806436 10.127300 0.000000 7.902110 7.283388 5.560505 8.252854 6.795146 6.574651 7.520483 9.651810 5.181882 4.590922 8.366931 10.311884 7.543268 9.741888 3.218409 2.107208 1.093224 8.754545 6.445001 10.315387 4.800179 8.059252 11.395041 8.252562 7.174883 8.207281 10.459050 0.000000 7.501571 7.275217 5.266623 7.638548 6.564888 6.799192 6.748331 8.995507 5.481112 4.589837 7.439071 9.511829 7.949216 8.820004 3.211892 2.103455 1.094112 8.421251 5.689828 9.752904 5.362098 7.026160 10.589417 8.506144 7.756397 8.703486 9.458035 1.772181 0.000000 7.395136 7.277601 5.189484 7.469469 6.506374 6.862480 6.529539 8.815354 5.562721 4.593821 7.173034 9.289289 8.058679 8.559137 3.213873 2.105010 1.093747 8.334323 5.473445 9.600840 5.506671 6.724755 10.366439 8.784830 7.909121 8.628970 9.173873 1.773777 1.769421 0.000000 C14H13N3 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 0 210.16989999999993 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;1;2;3;18;19;20;21;22;23;24;25;26;27;28;29;30/rA:30nN0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2179,-1.2452,.0008;-.831,-2.243,.0001;-.6727,.1501,.0003;2.2886,-.3381,.0003;-.1446,-1.0787,.0004;-2.1647,-2.1641,-.0001;2.1601,1.0591,.0001;3.5795,-.9006,.0002;-2.8181,-.9282,-.0001;-2.0204,.2149,0;3.3033,1.8601,-.0003;4.7071,-.0896,-.0002;-2.9296,-3.453,-.0005;4.5797,1.3019,-.0005;-2.6122,1.5151,-.0003;-3.1305,2.6059,-.0007;-3.7502,3.9201,-.0001;1.4868,-2.2201,.0008;1.1806,1.5083,.0002;3.6874,-1.981,.0004;-3.8968,-.8596,-.0002;3.1835,2.9381,-.0005;5.6898,-.5481,-.0003;-2.6655,-4.0456,.88;-4.0061,-3.2792,.0005;-2.6671,-4.0439,-.8828;5.4591,1.9352,-.0008;-4.8219,3.8463,-.2031;-3.6185,4.4065,.971;-3.2979,4.5612,-.7622; 0.6135617 0.2782037 0.1918695 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= 780 RedAO= T EigKep= 1.33D-06 NBF= 780 NBsUse= 776 1.00D-06 EigRej= 9.56D-07 NBFU= 776 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= 871 871 871 871 871 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -705.761165842370 -705.806653852984 -0.045488010614 -705.806711650307 -0.000057797323 -705.806836991643 -0.000125341336 -705.806840404839 -0.000003413196 -705.806842599624 -0.000002194785 -705.806842757595 -0.000000157971 -705.806842766075 -0.000000008480 -705.806842767079 -0.000000001005 -705.806842767203 -0.000000000123 -705.806842767197 0.000000000006 -705.806842767 11 7.023833232398e+02 -3.729641645310e+03 1.276944767557e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323049820 LenY= 11322271014 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. PT5389.700S 2023-01-11T21:18:27.000 -14.35046 -14.31534 -14.31430 -10.28343 -10.24874 -10.23265 -10.22567 -10.19112 -10.18459 -10.17702 -10.17508 -10.17466 -10.17411 -10.17373 -10.16865 -10.16782 -10.16322 -1.01346 -0.94098 -0.90201 -0.85308 -0.80955 -0.78677 -0.74987 -0.74478 -0.73698 -0.70922 -0.66463 -0.64621 -0.61583 -0.58984 -0.56141 -0.53992 -0.51240 -0.49556 -0.48413 -0.46910 -0.46199 -0.45219 -0.43979 -0.43345 -0.43017 -0.42945 -0.42089 -0.41939 -0.40228 -0.39245 -0.38787 -0.36613 -0.35579 -0.34698 -0.32238 -0.31844 -0.28639 -0.28220 -0.26537 -0.26184 -0.26078 -0.21453 -0.06483 -0.03188 -0.01763 0.00015 0.00936 0.01206 0.01496 0.02832 0.03007 0.03783 0.03821 0.03866 0.04679 0.04983 0.05386 0.05435 0.06126 0.06385 0.06980 0.07197 0.07616 0.07975 0.08470 0.08559 0.09565 0.09637 0.10164 0.11025 0.11217 0.11387 0.11872 0.12849 0.13097 0.13289 0.13712 0.13922 0.14666 0.14852 0.15342 0.15557 0.15901 0.16248 0.16793 0.17051 0.17273 0.17797 0.17874 0.18539 0.18750 0.19363 0.19460 0.19819 0.20028 0.20449 0.20557 0.20614 0.20952 0.21670 0.21678 0.21873 0.22663 0.22874 0.23276 0.23488 0.23576 0.23708 0.23828 0.24416 0.24773 0.25169 0.25320 0.25963 0.26429 0.27045 0.27135 0.27596 0.27862 0.28095 0.29035 0.29766 0.30628 0.31066 0.31279 0.31842 0.31912 0.32484 0.32812 0.33056 0.33329 0.33611 0.33761 0.34012 0.34446 0.35364 0.35945 0.36131 0.36762 0.37384 0.37588 0.38239 0.38806 0.40561 0.41133 0.41638 0.41932 0.42426 0.42548 0.42673 0.43822 0.44116 0.44135 0.44285 0.44935 0.45543 0.45650 0.46804 0.47475 0.47657 0.48989 0.49028 0.49497 0.49620 0.50256 0.51339 0.52420 0.52752 0.53002 0.53314 0.53434 0.54259 0.54796 0.54866 0.55319 0.55573 0.56268 0.56926 0.57409 0.57711 0.57938 0.58227 0.58438 0.59302 0.59411 0.59984 0.60428 0.61109 0.61192 0.61432 0.61945 0.62011 0.63130 0.63280 0.63709 0.63812 0.64417 0.64741 0.65225 0.66323 0.66592 0.67324 0.67406 0.68126 0.68301 0.69162 0.70177 0.70505 0.70519 0.71435 0.71791 0.72115 0.72316 0.73086 0.73414 0.73588 0.75040 0.75659 0.75952 0.76269 0.76387 0.77599 0.77980 0.78808 0.79160 0.79621 0.81194 0.81867 0.82249 0.83312 0.83418 0.84119 0.84952 0.85781 0.86268 0.86417 0.87332 0.87966 0.89233 0.89599 0.90738 0.91126 0.91327 0.94346 0.94770 0.95076 0.95260 0.95990 0.97709 0.98237 0.98618 0.99053 1.00206 1.00507 1.01306 1.01842 1.02093 1.04177 1.04284 1.05541 1.07348 1.07897 1.08142 1.08769 1.09380 1.09724 1.10824 1.11335 1.11858 1.12320 1.12529 1.12812 1.13238 1.14998 1.15282 1.15737 1.16564 1.17231 1.18128 1.18582 1.18881 1.19483 1.19579 1.19930 1.20099 1.20639 1.21256 1.22685 1.23873 1.24962 1.25574 1.25810 1.26631 1.26886 1.26998 1.27603 1.28459 1.29123 1.29261 1.29756 1.31432 1.31981 1.32536 1.33032 1.33717 1.33820 1.34469 1.34669 1.35055 1.35516 1.36976 1.36989 1.37837 1.38028 1.38532 1.38620 1.39446 1.40430 1.41388 1.42085 1.43148 1.43710 1.45673 1.46661 1.46938 1.48082 1.48548 1.48706 1.49825 1.50796 1.51185 1.51415 1.52169 1.52348 1.53716 1.54366 1.55030 1.55146 1.55472 1.56747 1.59194 1.60135 1.60605 1.60813 1.61569 1.62797 1.63195 1.64560 1.65756 1.66416 1.67696 1.68610 1.70625 1.72299 1.74033 1.74143 1.75805 1.78106 1.80876 1.81533 1.81854 1.83622 1.84550 1.84702 1.85889 1.87176 1.87816 1.88626 1.89861 1.90916 1.91478 1.92497 1.94194 1.94375 1.96036 1.96543 1.98889 1.99854 2.00838 2.00976 2.01524 2.02112 2.03189 2.03981 2.05297 2.07014 2.07629 2.08190 2.08882 2.11762 2.12314 2.13649 2.13790 2.14516 2.16855 2.17048 2.18435 2.19875 2.21944 2.26524 2.28652 2.31585 2.34004 2.36155 2.37414 2.37614 2.38986 2.39224 2.42706 2.43676 2.45691 2.46236 2.47970 2.49032 2.49831 2.51602 2.54460 2.56528 2.56975 2.57606 2.60484 2.61219 2.62603 2.63512 2.66062 2.66838 2.67522 2.68470 2.70123 2.71804 2.72935 2.73701 2.74620 2.75196 2.75538 2.76019 2.76816 2.79267 2.79613 2.80193 2.80739 2.82157 2.82275 2.83093 2.83445 2.83839 2.84200 2.87923 2.88069 2.88906 2.89471 2.89754 2.90033 2.90192 2.90752 2.91405 2.92447 2.92810 2.94039 2.94404 2.95345 2.96271 2.98147 2.99039 2.99229 2.99437 3.03204 3.03817 3.04586 3.05735 3.06400 3.07251 3.07770 3.08750 3.09237 3.10317 3.12211 3.12629 3.13295 3.15032 3.18158 3.19152 3.19511 3.20415 3.21253 3.22343 3.23391 3.23575 3.24115 3.24716 3.25265 3.26108 3.26508 3.27863 3.28852 3.29985 3.31513 3.31738 3.32057 3.34862 3.35146 3.36780 3.38659 3.39128 3.40604 3.41464 3.42129 3.43985 3.44769 3.45427 3.46880 3.47269 3.48469 3.50081 3.52511 3.52915 3.52977 3.54408 3.58410 3.58753 3.60112 3.62307 3.62944 3.64149 3.65932 3.67413 3.68210 3.69410 3.70110 3.70356 3.72116 3.73317 3.74674 3.75916 3.77061 3.78210 3.79423 3.81273 3.82149 3.82216 3.82392 3.86275 3.88825 3.91437 3.93379 3.94790 3.96286 3.97287 3.97782 4.01593 4.02642 4.04680 4.05902 4.07708 4.08359 4.09734 4.11341 4.14039 4.15034 4.15417 4.15678 4.17549 4.18667 4.20306 4.20490 4.23966 4.25144 4.25948 4.28247 4.28956 4.29138 4.30016 4.30551 4.30609 4.32197 4.33184 4.33619 4.33920 4.35414 4.36204 4.36971 4.37815 4.38363 4.38595 4.39241 4.40929 4.42562 4.43498 4.44891 4.46280 4.47153 4.48063 4.48728 4.50728 4.51825 4.53982 4.54110 4.55928 4.56198 4.58171 4.58375 4.59781 4.62057 4.62248 4.65489 4.68081 4.69399 4.73615 4.74455 4.75202 4.76078 4.79747 4.81179 4.83970 4.86597 4.88497 4.90817 4.91247 4.92144 4.95645 4.98275 5.03613 5.03716 5.08483 5.09338 5.19523 5.27772 5.30667 5.32640 5.34275 5.39305 5.41333 5.51208 5.58518 5.71122 5.72125 5.76634 5.77233 5.78270 5.82409 5.89610 5.91375 5.93967 5.97111 6.00439 6.01713 6.04859 6.08518 6.10871 6.17540 6.23080 6.35963 6.37588 6.41462 6.66064 6.76699 6.98543 7.00429 7.03461 7.08238 7.08759 7.11026 7.13033 7.13321 7.14423 7.15999 7.18553 7.20881 7.22152 7.24449 7.27671 7.29203 7.31450 7.32468 7.34043 7.34545 7.35628 7.36802 7.38167 7.38214 7.41538 7.42300 7.42766 7.44445 7.46624 7.48587 7.48871 7.49436 7.51356 7.52376 7.57403 7.61443 7.62511 7.63698 7.65214 7.66432 7.66928 7.73307 7.81265 7.86299 7.87288 7.89499 7.91582 7.93286 7.96158 7.98226 8.00737 8.02493 8.06364 8.06443 8.08309 8.13147 8.14011 8.20036 8.25782 8.27690 8.29695 8.33920 8.34702 8.44332 8.45531 8.48167 8.55428 8.60617 8.64792 8.78927 9.38112 10.33748 10.38066 10.41892 10.51074 10.58982 10.62559 10.71445 10.72788 10.83510 10.99946 11.16205 11.25732 11.40161 11.54944 11.70258 24.01769 24.14217 24.42040 24.69229 24.73453 24.93592 24.99149 25.17015 25.26919 25.35825 25.41426 25.58290 25.78762 27.10347 36.16517 36.29527 36.36980 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 N N N 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 -0.875226 -1.097395 -1.101244 0.338237 1.413733 0.484303 -0.143455 -0.540165 -0.603546 0.297997 0.132122 0.032007 -0.261106 -0.403122 -0.164947 0.677121 -0.463450 0.293560 0.226136 0.147731 0.152295 0.149480 0.153501 0.171384 0.147222 0.171467 0.157869 0.165094 0.172125 0.170269 -0.00000 -3.0988 -0.0972 0.0077 3.1003 -75.0711 -78.5032 -104.8370 -8.0683 -0.0326 0.0364 11.0660 7.6339 -18.6999 -8.0683 -0.0326 0.0364 -37.3611 50.3084 0.4853 -52.4254 11.6336 -0.2627 -14.7008 -4.2113 0.0588 -0.3327 -4475.8398 -2059.5772 -133.4554 -134.4870 3.9089 -182.6124 -0.4894 -1.8896 2.1334 -898.4193 -954.3263 -418.7188 0.2765 -1.7710 -12.8018 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GALAPAGAR APULGAR 2023-01-11T00:00:00.000 0 Single Point mepanipyrim CONF3 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-705.8068428 RMSD=3.855e-09 Dipole=-1.219545,0.0230251,-0.0046039 Quadrupole=8.0771716,5.8254155,-13.902587,6.0284029,0.0644398,0.0732332 PG=C01 [X(C14H13N3)] 0 1.1862357823 1.2464459573 0.0028677307 0 -0.8749502667 2.2186322126 0.0026717009 0 -0.6867359477 -0.1723187087 -0.0018297325 0 2.268240528 0.3527229058 0.0030651636 0 -0.1740167565 1.0629585843 0.001144239 0 -2.2075196517 2.1230470852 0.0009723981 0 2.1571387555 -1.0459452677 0.0004929526 0 3.5519657035 0.9313461899 0.0060164908 0 -2.845406328 0.8791047205 -0.0022563512 0 -2.0335923761 -0.2538903796 -0.0034604044 0 3.3102890325 -1.8325956471 0.000906917 0 4.6896489732 0.1344851433 0.0063822163 0 -2.9884361277 3.4023204161 0.0028413417 0 4.5795657163 -1.2585696098 0.0038261701 0 -2.6090769206 -1.561436665 -0.0064113901 0 -3.1137518623 -2.65857667 -0.0088514395 0 -3.7170253537 -3.9804422061 -0.0127042619 0 1.4429799983 2.2246321481 0.0051183185 0 1.1833654004 -1.5072697305 -0.0018031457 0 3.6464392176 2.0129808963 0.0080165971 0 -3.9231970393 0.7970327857 -0.0037088651 0 3.2038593262 -2.911991253 -0.0011138163 0 5.6665147938 0.6051304853 0.0086819149 0 -2.7305985693 3.9998744578 -0.876253802 0 -4.0626629227 3.2151018352 -0.0000068298 0 -2.7344959441 3.9947457993 0.8865529968 0 5.4667988593 -1.8808177434 0.0041025259 0 -4.7898041408 -3.9203376681 0.1889658461 0 -3.5779688565 -4.4632633029 -0.9846235342 0 -3.257730817 -4.6172434508 0.7487517086