Gaussian 16 GINC-COPERNICIO PAULAPLA Optimization propiconazole_RR CONF146 gas EM64L-G16RevC.01 2-Sep-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 39 39 89 89 602 (5D, 7F) 6-311+G(d,p) 111 111 C1[X(C15H17Cl2N3O2)] C1[X(C15H17Cl2N3O2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 325.08539999999977 0 1 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;5;6;7;3;4;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nCl0Cl0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.5669,-.5282,-1.7045;1.2276,-5.5175,-.4139;-1.1981,.5676,.5231;.0929,1.0405,-1.2542;.8304,2.4923,1.0388;.0439,2.9742,2.0068;.659,4.616,.607;.0808,.404,-.0099;-1.9773,1.3827,-.3413;-1.2471,1.2092,-1.6623;-3.4214,.9307,-.3287;1.1024,1.0882,.9129;.3923,-1.0838,-.1351;-4.0647,.9246,1.057;1.4725,-1.5751,-.867;-.4104,-2.0152,.5167;-3.9939,2.2605,1.7848;1.7329,-2.9344,-.9575;-.1684,-3.3757,.4446;1.1807,3.4855,.2072;.9064,-3.8279,-.3001;-.0279,4.2489,1.7101;-1.9109,2.428,-.0134;-1.6105,.3317,-2.213;-1.3072,2.0815,-2.3126;-3.4926,-.0686,-.7694;-3.9824,1.6023,-.9872;2.1138,.9545,.5315;1.0523,.6407,1.9042;-3.5968,.1523,1.6711;-5.1095,.6257,.9422;-1.253,-1.6663,1.0956;-2.9694,2.5246,2.0489;-4.4051,3.0702,1.1784;-4.5662,2.2257,2.7119;2.5732,-3.2878,-1.5378;-.8116,-4.0742,.9606;1.8097,3.3352,-.6562;-.589,4.9422,2.3169; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2617218/Gau-32533.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2617218/" chk=/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RR/gas/CONF146/opt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization propiconazole_RR CONF146 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 35 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 3 3 4 4 5 5 5 6 7 7 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 14 15 16 16 17 17 17 18 18 19 19 20 22 15 21 8 9 8 10 6 12 20 22 20 22 12 13 10 11 23 24 25 14 26 27 28 29 15 16 17 30 31 18 19 32 33 34 35 21 36 21 37 38 39 1.7306 1.7236 1.3951 1.4208 1.3977 1.4109 1.3371 1.4357 1.3418 1.3107 1.3078 1.3503 1.5373 1.5252 1.5194 1.5133 1.0975 1.098 1.0896 1.5278 1.0944 1.0952 1.0893 1.0888 1.3942 1.3916 1.5229 1.0921 1.0927 1.387 1.3837 1.0802 1.0905 1.0919 1.0901 1.3833 1.0806 1.3835 1.0807 1.0787 1.0788 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 8 8 6 6 12 5 20 3 3 3 4 4 12 3 3 3 10 10 11 4 4 4 9 9 24 9 9 9 14 14 26 5 5 5 8 8 28 8 8 15 11 11 11 17 17 30 1 1 13 13 13 19 14 14 14 33 33 34 15 15 21 16 16 21 5 5 7 2 2 18 6 6 7 3 4 5 5 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 9 10 12 20 20 22 22 4 12 13 12 13 13 10 11 23 11 23 23 9 24 25 24 25 25 14 26 27 26 27 27 8 28 29 28 29 29 15 16 16 17 30 31 30 31 31 13 18 18 19 32 32 33 34 35 34 35 35 21 36 36 21 37 37 7 38 38 18 19 19 7 39 39 109.7309 107.681 121.8271 109.6034 128.3177 102.636 102.5677 107.1382 109.123 109.4529 109.0206 111.6749 110.3487 101.5292 110.3006 109.3607 115.5777 109.8406 109.862 102.6269 111.3352 108.7096 111.6135 113.6373 108.7983 114.24 109.3619 107.4967 109.5258 109.3955 106.5235 111.2228 109.0715 108.2709 110.6217 109.4502 108.1205 123.0295 119.7721 117.1916 114.2289 109.4148 107.9607 109.3727 109.5522 105.9805 122.0621 116.2675 121.6696 122.1906 118.9988 118.8102 111.8348 111.5652 110.7333 107.9849 107.1537 107.349 119.3286 120.0972 120.5742 119.0289 120.4339 120.537 110.2566 123.0362 126.7066 119.3673 120.0456 120.5871 114.9322 121.7468 123.3181 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 9 9 9 8 8 8 10 10 10 8 8 8 12 20 6 6 6 20 20 20 6 6 12 12 5 5 22 22 20 20 3 3 3 4 4 4 13 13 13 3 3 4 4 12 12 3 3 3 11 11 11 23 23 23 3 3 3 10 10 10 23 23 23 9 9 9 26 26 26 27 27 27 8 8 16 16 8 8 15 15 11 11 11 30 30 30 31 31 31 1 1 13 13 13 13 32 32 15 15 36 36 16 16 37 37 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 8 8 8 9 9 9 8 8 8 10 10 10 6 6 12 12 12 12 12 12 20 20 20 20 22 22 20 20 22 22 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 4 12 13 10 11 23 3 12 13 9 24 25 22 22 8 28 29 8 28 29 7 38 7 38 7 39 5 38 6 39 5 28 29 5 28 29 5 28 29 15 16 15 16 15 16 4 24 25 4 24 25 4 24 25 14 26 27 14 26 27 14 26 27 17 30 31 17 30 31 17 30 31 1 18 1 18 19 32 19 32 33 34 35 33 34 35 33 34 35 21 36 21 36 21 37 21 37 2 19 2 19 2 18 2 18 -3.7597 114.1379 -125.0125 22.253 145.2958 -93.7765 -18.4581 -136.4224 101.3822 31.5111 -88.0101 152.1533 -175.2574 -0.5728 90.9563 -146.7663 -29.3345 -82.6575 39.6199 157.0517 0.6897 -179.5963 174.9321 -5.3539 0.2924 -179.1 -0.4692 179.8299 0.1044 179.4861 -59.9919 178.6323 59.5995 56.7152 -64.6607 176.3065 179.7074 58.3315 -60.7013 167.1012 -13.878 48.6331 -132.3461 -72.7964 106.2244 -32.1894 87.1377 -149.3748 -151.5428 -32.2157 91.2717 83.4874 -157.1855 -33.698 57.0181 -66.126 178.6057 171.4315 48.2875 -66.9808 -63.6098 173.2462 57.9778 55.5003 -67.4762 177.619 178.5556 55.5792 -59.3257 -65.0357 171.9878 57.083 0.0755 179.7323 -178.9689 0.6879 -179.5625 0.6689 -0.4855 179.7459 -67.0931 53.9728 173.4742 55.9062 176.9721 -63.5265 171.664 -67.2701 52.2313 179.3034 -0.7761 -0.3723 179.5483 -0.0314 -179.8682 179.7376 -0.0992 179.9064 -0.1741 -0.0138 179.9057 -179.71 0.371 0.1267 -179.7923 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 624 A 602 A 962 624 2176.1495022367 39 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 602 RedAO= T EigKep= 1.83D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 6.44D-07 NBFU= 599 Berny optimization. local minimum Step number 12 out of a maximum of 229 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00313 0.00333 0.00405 0.00472 0.00555 0.00773 0.00948 0.01365 0.01564 0.01870 0.02206 0.02253 0.02268 0.02283 0.02304 0.02307 0.02310 0.02598 0.02634 0.03454 0.03517 0.03553 0.03591 0.04079 0.04551 0.04561 0.04856 0.04956 0.05278 0.05515 0.05600 0.05618 0.05857 0.06716 0.07148 0.08509 0.08576 0.08620 0.09212 0.09559 0.10363 0.10742 0.11161 0.12390 0.12412 0.12708 0.15140 0.15714 0.15990 0.15997 0.16000 0.16011 0.16012 0.16030 0.16052 0.17289 0.20016 0.20736 0.21973 0.22150 0.22294 0.22434 0.23586 0.24235 0.24840 0.25009 0.25483 0.25935 0.27937 0.28814 0.29557 0.29758 0.30173 0.30786 0.31441 0.32701 0.33901 0.34000 0.34094 0.34299 0.34346 0.34510 0.34587 0.34637 0.34813 0.34826 0.34877 0.34898 0.35081 0.35908 0.35927 0.36029 0.36163 0.36310 0.38154 0.39078 0.40383 0.40921 0.41216 0.43837 0.45725 0.45966 0.47996 0.48347 0.48386 0.51082 0.51888 0.54076 0.55524 0.61834 0.66239 -4.01264932e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 3.32945 3.31599 2.67255 2.72742 2.69077 2.70502 2.57014 2.73840 2.55625 2.49898 2.49577 2.57680 2.92189 2.89630 2.87848 2.86826 2.06911 2.07306 2.05943 2.90398 2.07037 2.07352 2.05708 2.05701 2.64912 2.64344 2.89595 2.06779 2.06963 2.63304 2.62672 2.04320 2.06453 2.06992 2.06579 2.62488 2.04285 2.62596 2.04463 2.03737 2.03954 1.90150 1.87900 2.12286 1.91045 2.24355 1.78873 1.79271 1.86563 1.90993 1.90754 1.89374 1.95296 1.93254 1.76569 1.91081 1.89612 2.03123 1.91627 1.93343 1.79325 1.92753 1.88398 1.94524 1.98847 1.92047 1.98726 1.89437 1.87912 1.91326 1.91521 1.87083 1.94325 1.90495 1.88189 1.91851 1.90171 1.91306 2.15706 2.07939 2.04660 1.99333 1.89637 1.88617 1.90945 1.91327 1.86053 2.13710 2.02305 2.12303 2.13291 2.06058 2.08966 1.94574 1.94135 1.93217 1.88758 1.87513 1.87911 2.07893 2.09790 2.10635 2.07301 2.10906 2.10112 1.92581 2.13922 2.21808 2.07930 2.09208 2.11180 2.00703 2.12367 2.15246 -0.17477 1.87271 -2.29154 0.48418 2.63764 -1.53207 -0.24018 -2.29830 1.84755 0.53077 -1.54581 2.63721 -3.04066 -0.00991 1.66336 -2.49880 -0.42186 -1.34448 0.77655 2.85349 0.00983 -3.11922 3.03070 -0.09835 0.00716 -3.12702 -0.00503 3.12331 -0.00155 3.13250 -1.02178 -3.13489 1.05161 1.00794 -1.10517 3.08133 -3.12555 1.04452 -1.05216 2.94839 -0.21160 0.88546 -2.27453 -1.22961 1.89360 -0.60834 1.45581 -2.64139 -2.67679 -0.61264 1.57335 1.39290 -2.82613 -0.64014 1.01693 -1.11913 -3.13881 3.00444 0.86838 -1.15130 -1.07380 3.07333 1.05364 1.04237 -1.09439 -3.10671 -3.11518 1.03125 -0.98107 -1.06500 3.08143 1.06911 -0.00666 3.13748 -3.13018 0.01396 -3.13353 0.01703 -0.00918 3.14138 -1.15478 0.95358 3.04205 0.97482 3.08318 -1.11153 3.00919 -1.16564 0.92284 3.13495 -0.00754 -0.00904 3.13166 -0.00047 -3.13903 3.13201 -0.00655 3.14138 -0.00120 0.00068 3.14129 -3.13674 0.00585 0.00183 -3.13877 0.00001 0.00001 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00000 -0.00002 -0.00000 0.00000 -0.00000 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0.00023 0.00023 0.00018 0.00029 0.00029 0.00024 0.00008 0.00011 0.00006 0.00009 0.00001 0.00004 -0.00003 -0.00006 0.00001 -0.00004 -0.00007 -0.00000 -0.00001 -0.00004 0.00002 -0.00003 -0.00008 -0.00010 -0.00002 -0.00007 -0.00009 -0.00003 -0.00008 -0.00010 -0.00006 -0.00003 -0.00005 -0.00000 0.00002 0.00001 -0.00001 0.00002 0.00001 0.00000 0.00001 -0.00003 -0.00002 -0.00005 -0.00003 -0.00002 -0.00001 -0.00001 -0.00001 -0.00002 -0.00004 -0.00004 -0.00005 -0.00002 -0.00002 -0.00003 0.00004 0.00003 0.00003 0.00002 0.00005 0.00002 0.00004 0.00000 0.00001 0.00000 0.00002 0.00001 -0.00005 -0.00004 -0.00001 -0.00001 0.00005 0.00005 0.00002 -0.00000 0.00002 0.00004 0.00003 0.00000 0.00004 0.00004 0.00006 0.00003 0.00005 0.00001 -0.00001 0.00000 0.00002 0.00002 0.00000 0.00000 0.00001 0.00003 0.00002 0.00003 0.00000 0.00002 0.00001 0.00003 0.00001 0.00004 0.00002 0.00001 0.00002 0.00002 0.00002 0.00004 0.00000 0.00005 0.00001 0.00000 0.00001 0.00004 0.00002 0.00000 -0.00004 0.00004 0.00007 0.00002 -0.00004 0.00012 0.00006 -0.00002 -0.00004 -0.00007 -0.00003 -0.00000 0.00002 0.00003 0.00001 -0.00003 0.00000 0.00003 0.00001 -0.00001 0.00002 -0.00004 -0.00002 0.00001 0.00000 -0.00000 0.00002 -0.00002 0.00005 -0.00005 0.00007 -0.00002 0.00004 -0.00008 -0.00007 0.00006 0.00001 -0.00003 0.00005 -0.00001 0.00000 0.00000 -0.00001 -0.00007 0.00006 0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 0.00001 -0.00003 0.00002 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00001 -0.00005 0.00003 0.00002 -0.00009 -0.00007 -0.00005 0.00008 0.00010 0.00007 0.00007 -0.00004 0.00009 -0.00001 -0.00001 0.00001 0.00001 0.00003 -0.00004 -0.00007 -0.00016 -0.00006 -0.00009 -0.00017 -0.00002 -0.00004 0.00000 -0.00003 -0.00003 0.00000 -0.00000 0.00003 0.00002 -0.00001 -0.00004 0.00001 0.00010 -0.00004 0.00001 0.00010 -0.00014 -0.00009 -0.00000 -0.00006 -0.00009 -0.00002 -0.00004 0.00008 0.00005 -0.00002 0.00000 -0.00004 -0.00002 0.00001 -0.00004 -0.00001 0.00001 -0.00004 0.00001 0.00002 0.00003 -0.00001 -0.00000 0.00001 0.00001 0.00002 0.00003 0.00003 0.00001 0.00000 0.00002 0.00000 -0.00000 0.00002 -0.00000 -0.00001 0.00004 -0.00000 0.00006 0.00002 0.00004 0.00000 0.00001 -0.00003 -0.00004 -0.00004 -0.00003 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00006 -0.00004 -0.00002 0.00000 -0.00005 0.00001 -0.00001 0.00005 -0.00001 -0.00002 -0.00003 -0.00004 0.00004 0.00005 -0.00002 -0.00001 0.00003 0.00005 -0.00001 -0.00001 -0.00001 0.00004 -0.00000 -0.00002 -0.00005 -0.00004 -0.00001 -0.00003 -0.00001 -0.00004 -0.00005 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00002 0.00001 -0.00002 0.00004 0.00002 -0.00003 -0.00002 0.00001 -0.00001 0.00001 0.00002 -0.00000 0.00003 -0.00004 -0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00001 0.00003 -0.00001 0.00002 -0.00003 -0.00000 0.00001 -0.00002 0.00003 -0.00004 0.00006 -0.00003 -0.00002 0.00006 -0.00003 -0.00004 0.00003 -0.00000 -0.00000 0.00002 0.00000 -0.00003 -0.00003 0.00006 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00006 0.00004 0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00004 -0.00002 0.00001 0.00001 -0.00009 -0.00012 -0.00006 0.00010 0.00009 0.00006 0.00005 0.00004 0.00006 0.00001 0.00000 -0.00000 0.00015 0.00018 -0.00023 -0.00028 -0.00032 -0.00025 -0.00031 -0.00035 -0.00011 -0.00012 -0.00008 -0.00009 -0.00020 -0.00003 -0.00001 -0.00000 0.00013 -0.00004 0.00022 0.00026 0.00030 0.00020 0.00024 0.00027 0.00016 0.00020 0.00023 0.00002 0.00002 0.00004 0.00004 0.00009 0.00009 -0.00005 -0.00005 -0.00004 -0.00006 -0.00006 -0.00004 -0.00003 -0.00003 -0.00001 -0.00002 -0.00006 -0.00007 -0.00003 -0.00007 -0.00008 -0.00002 -0.00006 -0.00007 -0.00003 -0.00002 -0.00004 0.00002 0.00003 0.00001 0.00001 0.00002 0.00000 0.00004 0.00001 0.00004 0.00001 -0.00001 -0.00003 -0.00001 -0.00003 -0.00004 -0.00005 -0.00005 -0.00003 -0.00004 -0.00004 -0.00002 -0.00003 -0.00003 -0.00002 -0.00001 0.00001 0.00002 0.00001 0.00003 0.00003 0.00005 0.00000 -0.00002 -0.00001 -0.00003 -0.00001 0.00001 -0.00003 -0.00001 3.32948 3.31605 2.67254 2.72741 2.69076 2.70506 2.57014 2.73838 2.55620 2.49894 2.49575 2.57677 2.92188 2.89626 2.87842 2.86825 2.06911 2.07305 2.05943 2.90397 2.07036 2.07352 2.05708 2.05701 2.64911 2.64346 2.89596 2.06779 2.06962 2.63305 2.62672 2.04320 2.06453 2.06992 2.06578 2.62488 2.04284 2.62594 2.04462 2.03738 2.03955 1.90150 1.87900 2.12287 1.91043 2.24357 1.78875 1.79271 1.86561 1.90997 1.90756 1.89371 1.95294 1.93255 1.76568 1.91082 1.89613 2.03123 1.91630 1.93340 1.79323 1.92753 1.88398 1.94525 1.98847 1.92047 1.98725 1.89440 1.87911 1.91328 1.91518 1.87083 1.94326 1.90493 1.88192 1.91847 1.90177 1.91303 2.15704 2.07944 2.04657 1.99329 1.89640 1.88616 1.90945 1.91328 1.86053 2.13707 2.02303 2.12309 2.13292 2.06058 2.08965 1.94573 1.94134 1.93218 1.88758 1.87513 1.87911 2.07887 2.09794 2.10637 2.07300 2.10905 2.10113 1.92582 2.13922 2.21807 2.07929 2.09205 2.11184 2.00701 2.12368 2.15247 -0.17485 1.87259 -2.29160 0.48428 2.63773 -1.53200 -0.24013 -2.29826 1.84760 0.53078 -1.54580 2.63721 -3.04050 -0.00974 1.66313 -2.49909 -0.42218 -1.34473 0.77624 2.85314 0.00972 -3.11933 3.03062 -0.09844 0.00697 -3.12705 -0.00503 3.12331 -0.00141 3.13246 -1.02156 -3.13463 1.05191 1.00814 -1.10493 3.08161 -3.12539 1.04473 -1.05192 2.94841 -0.21157 0.88550 -2.27449 -1.22951 1.89369 -0.60840 1.45575 -2.64143 -2.67685 -0.61270 1.57331 1.39288 -2.82616 -0.64015 1.01691 -1.11919 -3.13888 3.00441 0.86832 -1.15138 -1.07383 3.07326 1.05357 1.04234 -1.09441 -3.10675 -3.11516 1.03128 -0.98106 -1.06498 3.08145 1.06911 -0.00662 3.13749 -3.13014 0.01397 -3.13355 0.01699 -0.00919 3.14135 -1.15482 0.95353 3.04200 0.97479 3.08314 -1.11157 3.00917 -1.16567 0.92281 3.13492 -0.00755 -0.00903 3.13168 -0.00047 -3.13900 3.13204 -0.00650 3.14138 -0.00122 0.00067 3.14126 -3.13674 0.00586 0.00180 -3.13878 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000005 0.001334 0.000227 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.824047e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 3 3 4 4 5 5 5 6 7 7 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 14 15 16 16 17 17 17 18 18 19 19 20 22 15 21 8 9 8 10 6 12 20 22 20 22 12 13 10 11 23 24 25 14 26 27 28 29 15 16 17 30 31 18 19 32 33 34 35 21 36 21 37 38 39 1.7619 1.7547 1.4143 1.4433 1.4239 1.4314 1.3601 1.4491 1.3527 1.3224 1.3207 1.3636 1.5462 1.5327 1.5232 1.5178 1.0949 1.097 1.0898 1.5367 1.0956 1.0973 1.0886 1.0885 1.4019 1.3989 1.5325 1.0942 1.0952 1.3933 1.39 1.0812 1.0925 1.0954 1.0932 1.389 1.081 1.3896 1.082 1.0781 1.0793 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 8 8 6 6 12 5 20 3 3 3 4 4 12 3 3 3 10 10 11 4 4 4 9 9 24 9 9 9 14 14 26 5 5 5 8 8 28 8 8 15 11 11 11 17 17 30 1 1 13 13 13 19 14 14 14 33 33 34 15 15 21 16 16 21 5 5 7 2 2 18 6 6 7 3 4 5 5 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 9 10 12 20 20 22 22 4 12 13 12 13 13 10 11 23 11 23 23 9 24 25 24 25 25 14 26 27 26 27 27 8 28 29 28 29 29 15 16 16 17 30 31 30 31 31 13 18 18 19 32 32 33 34 35 34 35 35 21 36 36 21 37 37 7 38 38 18 19 19 7 39 39 108.9479 107.6589 121.6311 109.4609 128.5461 102.4864 102.7145 106.8927 109.4309 109.2939 108.5035 111.8964 110.7262 101.1664 109.4816 108.6394 116.381 109.7941 110.7776 102.7454 110.4394 107.9442 111.4541 113.931 110.0347 113.8613 108.5395 107.6656 109.6218 109.7332 107.1907 111.3402 109.1453 107.8243 109.9223 108.9598 109.6104 123.5903 119.14 117.2617 114.2094 108.6538 108.0693 109.4035 109.622 106.6004 122.4468 115.9123 121.6408 122.207 118.0624 119.7286 111.4827 111.2309 110.7053 108.1503 107.437 107.665 119.114 120.2008 120.6852 118.7745 120.84 120.3853 110.3406 122.5681 127.0868 119.1353 119.8671 120.9975 114.9941 121.6775 123.3269 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 9 9 9 8 8 8 10 10 10 8 8 8 12 20 6 6 6 20 20 20 6 6 12 12 5 5 22 22 20 20 3 3 3 4 4 4 13 13 13 3 3 4 4 12 12 3 3 3 11 11 11 23 23 23 3 3 3 10 10 10 23 23 23 9 9 9 26 26 26 27 27 27 8 8 16 16 8 8 15 15 11 11 11 30 30 30 31 31 31 1 1 13 13 13 13 32 32 15 15 36 36 16 16 37 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 8 8 8 9 9 9 8 8 8 10 10 10 6 6 12 12 12 12 12 12 20 20 20 20 22 22 20 20 22 22 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 4 12 13 10 11 23 3 12 13 9 24 25 22 22 8 28 29 8 28 29 7 38 7 38 7 39 5 38 6 39 5 28 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0481316755 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 325.08539999999977 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AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;5;6;7;3;4;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nCl0Cl0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.8631,-2.5607,.8324;5.6877,.9637,-.5418;-.9561,.9345,-.0892;-.5805,-.8054,1.3355;-2.1374,-1.5344,-.9279;-3.0363,-.8512,-1.6861;-4.1016,-2.1808,-.1932;-.2453,-.2796,.0554;-1.9098,1.0503,.9879;-1.2246,.2356,2.0774;-2.1519,2.5171,1.2941;-.7137,-1.2818,-1.0248;1.2571,-.0053,-.0742;-2.6685,3.3256,.0938;2.2473,-.9467,.2395;1.6837,1.2391,-.5499;-3.9981,2.8217,-.4779;3.6028,-.6553,.1017;3.0294,1.5525,-.7016;-2.7966,-2.3144,-.0409;3.9807,.596,-.3684;-4.1942,-1.2775,-1.2105;-2.84,.5578,.6863;-.4827,.8347,2.6199;-1.9143,-.2306,2.7806;-1.2163,2.956,1.6581;-2.8765,2.5704,2.1163;-.1761,-2.2221,-.9165;-.5165,-.8594,-2.0085;-1.9066,3.3119,-.6915;-2.7753,4.3694,.4079;.9308,1.975,-.7961;-3.892,1.8293,-.9224;-4.7685,2.7672,.2987;-4.362,3.4936,-1.2597;4.3471,-1.3957,.3592;3.3348,2.5232,-1.0693;-2.286,-2.9327,.6798;-5.1341,-.9321,-1.6131; 0.4006999 0.1482524 0.1229438 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= 616 615 616 616 616 MxSgAt= 39 MxSgA2= 39. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 602 RedAO= T EigKep= 1.99D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 6.99D-07 NBFU= 599 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= 616 616 616 616 616 MxSgAt= 39 MxSgA2= 39. 1 5.24171362e-01 8.38415100e-01 4.11914982e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 17 17 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.010696074 0.007529766 -0.007585316 0.002734629 -0.014394917 -0.000956429 -0.007658823 -0.004378150 0.012262297 0.009220349 0.006915989 -0.009935763 0.006766131 -0.009097510 -0.004686370 -0.009401201 -0.006052231 0.015595425 -0.000246295 0.014597267 -0.004981989 0.008157387 -0.007686283 0.006052327 -0.006764712 0.007079329 -0.004626088 -0.009207254 0.002902242 -0.007777545 -0.002284404 -0.001187554 -0.002435590 0.006745293 -0.004823398 0.002911614 -0.000999672 -0.000304816 0.000832237 -0.001977657 -0.002178306 0.001346498 -0.002347430 -0.003304990 0.002544106 -0.004452908 0.000467366 0.003566672 0.000215539 0.002805949 0.002814355 0.003818285 -0.002232486 -0.002874576 -0.003960052 -0.002376373 0.002986977 0.010616160 -0.002412874 -0.013366320 -0.001010917 0.006342494 0.000202575 -0.008860857 0.012877695 0.008591459 0.001875622 -0.000760360 0.000718258 0.000759897 -0.001403088 0.000888742 0.000943786 0.000732737 0.000058723 0.001121650 -0.001146781 -0.000159977 -0.000553047 0.001436814 -0.000925962 -0.000671106 0.000175286 -0.001611054 -0.001879612 -0.000387358 -0.000026871 0.001896959 -0.000949408 0.000379620 -0.001916412 -0.000508587 -0.000253814 -0.000439542 0.002067118 -0.000089521 0.001821665 0.000147799 -0.000073162 -0.000835840 0.001528716 -0.001666293 -0.001230112 -0.000128380 0.001912859 0.000415780 -0.000173217 -0.000281792 -0.000328569 -0.001105255 0.000339801 -0.000393111 -0.000887727 -0.000048593 -0.000385670 0.000273482 0.000358478 0.015595425 0.005092858 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1817.24526986091 -1817.24527120197 -0.000001341066 -1817.24527116588 0.000000036095 -1817.24527122529 -0.000000059415 -1817.24527122648 -0.000000001188 -1817.24527122652 -0.000000000036 -1817.24527122675 -0.000000000236 -1817.24527122666 0.000000000089 -1817.24527122655 0.000000000116 -1817.24527123 9 1.811392266622e+03 -8.596715192349e+03 2.807692963455e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605233232 LenY= 6604843232 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) PT129716.100S Thu Sep 2 13:22:01 2021 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 Cl Cl O O N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.485917 0.410116 0.187713 0.127217 0.070766 0.006264 -0.121788 -0.586566 0.299643 -0.413878 -0.525100 -0.825598 0.035172 -0.192861 -0.333519 -0.242997 -0.513786 -0.167715 -0.809214 -0.023184 0.530824 -0.097685 0.199153 0.160232 0.181211 0.153651 0.150881 0.199349 0.193722 0.146917 0.136581 0.149543 0.163529 0.135602 0.137984 0.161577 0.148105 0.150894 0.131329 -0.00000 -101.56967 -101.56958 -19.15570 -19.15309 -14.40874 -14.34456 -14.31127 -10.31459 -10.26667 -10.26175 -10.24367 -10.24178 -10.23959 -10.23576 -10.22312 -10.21898 -10.21247 -10.20745 -10.20676 -10.18382 -10.17383 -10.15932 -9.48447 -9.48421 -7.24915 -7.24887 -7.23935 -7.23903 -7.23869 -7.23864 -1.12205 -1.08798 -1.02271 -0.92790 -0.91594 -0.89115 -0.85910 -0.84864 -0.82774 -0.79229 -0.77068 -0.75414 -0.74102 -0.69873 -0.65912 -0.65333 -0.63768 -0.62974 -0.61243 -0.60163 -0.58322 -0.56091 -0.55081 -0.53799 -0.51843 -0.50447 -0.49580 -0.48394 -0.47651 -0.47056 -0.45988 -0.45617 -0.45265 -0.44219 -0.43896 -0.43182 -0.42791 -0.41819 -0.41571 -0.40754 -0.39670 -0.39539 -0.37864 -0.37719 -0.36668 -0.34882 -0.34218 -0.34127 -0.33786 -0.33669 -0.33360 -0.32733 -0.30704 -0.30013 -0.28907 -0.28570 -0.27888 -0.27478 -0.26597 -0.04977 -0.04762 -0.01869 -0.01193 -0.00533 0.00350 0.00773 0.01132 0.01468 0.02195 0.02250 0.02638 0.02964 0.03090 0.03977 0.04475 0.04732 0.04926 0.05172 0.05315 0.05770 0.06683 0.06885 0.07106 0.07409 0.07839 0.08239 0.08446 0.08807 0.09239 0.09574 0.09900 0.10151 0.10343 0.10649 0.10768 0.11215 0.11422 0.11667 0.11771 0.12206 0.12591 0.12784 0.13270 0.13658 0.14134 0.14342 0.14829 0.14938 0.15446 0.15599 0.16401 0.16676 0.16823 0.17118 0.17329 0.17577 0.17818 0.18071 0.18418 0.18685 0.18802 0.18854 0.19210 0.19608 0.19828 0.20165 0.20414 0.20631 0.20973 0.21266 0.21547 0.21721 0.22080 0.22400 0.22703 0.22892 0.23388 0.23692 0.23989 0.24032 0.24140 0.24467 0.24830 0.25238 0.25258 0.25600 0.25776 0.26175 0.26512 0.26750 0.27083 0.27245 0.27898 0.28462 0.28657 0.28855 0.29002 0.29087 0.29878 0.30089 0.30760 0.31115 0.31793 0.31917 0.32173 0.32931 0.33346 0.33510 0.34905 0.35228 0.35440 0.36041 0.36703 0.37354 0.37993 0.38393 0.39344 0.39642 0.40354 0.41035 0.41667 0.41945 0.42379 0.42628 0.43521 0.44624 0.45200 0.45656 0.45839 0.46609 0.46958 0.47038 0.47628 0.47781 0.48882 0.49427 0.50048 0.50871 0.51736 0.52197 0.53604 0.53984 0.54294 0.54765 0.55529 0.56572 0.56966 0.57189 0.57542 0.58686 0.58994 0.59894 0.60652 0.60965 0.61455 0.61927 0.62376 0.63428 0.63640 0.64125 0.64557 0.66229 0.66339 0.66819 0.67316 0.67504 0.67971 0.68055 0.68328 0.68956 0.69412 0.70213 0.70795 0.71370 0.71863 0.72260 0.72939 0.73116 0.74004 0.74118 0.75043 0.76329 0.77194 0.77457 0.77770 0.78520 0.79228 0.79929 0.80458 0.82397 0.83057 0.83544 0.84061 0.84613 0.85150 0.85403 0.85933 0.86897 0.88117 0.88463 0.89091 0.89505 0.89818 0.90447 0.91221 0.91621 0.92776 0.93614 0.95101 0.95159 0.96140 0.96674 0.97302 0.98051 0.98441 0.99144 0.99501 1.00076 1.01204 1.02126 1.02276 1.02740 1.04549 1.05010 1.06552 1.07427 1.08481 1.09621 1.10103 1.11559 1.12280 1.13082 1.13631 1.15177 1.17137 1.17551 1.19027 1.19586 1.21129 1.22117 1.23106 1.23879 1.25445 1.26878 1.27593 1.28597 1.29866 1.30346 1.31725 1.32379 1.33659 1.33851 1.34477 1.35709 1.36889 1.37717 1.38829 1.42355 1.44330 1.45614 1.46988 1.47703 1.48596 1.50229 1.50870 1.51306 1.52903 1.53552 1.54412 1.55132 1.55838 1.56056 1.56360 1.57384 1.57897 1.58122 1.59239 1.60402 1.60569 1.61332 1.61887 1.63409 1.64183 1.64906 1.65844 1.66714 1.67640 1.68600 1.68886 1.69505 1.70096 1.71401 1.71860 1.73142 1.73650 1.73760 1.75160 1.75801 1.76380 1.76922 1.77520 1.79229 1.79346 1.80645 1.81030 1.81211 1.82327 1.84739 1.86008 1.86851 1.87551 1.88566 1.90292 1.90736 1.92418 1.92666 1.93749 1.94649 1.95060 1.96500 1.98012 1.99753 1.99963 2.01067 2.02525 2.02942 2.05268 2.05391 2.06773 2.07535 2.09315 2.10951 2.12013 2.12382 2.14021 2.16665 2.17309 2.18163 2.21446 2.22622 2.23799 2.24294 2.25053 2.27181 2.27398 2.28712 2.29669 2.30550 2.31248 2.31536 2.33094 2.34075 2.35478 2.36378 2.37883 2.38487 2.39941 2.41403 2.42027 2.44460 2.44842 2.47344 2.47772 2.51113 2.51291 2.52398 2.52583 2.53106 2.55331 2.55688 2.56401 2.57654 2.59398 2.60407 2.60593 2.61981 2.63022 2.64049 2.65506 2.65927 2.66172 2.66849 2.67574 2.69218 2.70641 2.70718 2.71537 2.72240 2.72421 2.73735 2.75448 2.76660 2.77923 2.78341 2.79707 2.80217 2.81417 2.81877 2.83636 2.84076 2.84528 2.85979 2.87189 2.88244 2.88868 2.89871 2.91281 2.92622 2.92817 2.94608 2.95455 2.97458 2.97836 2.99769 3.01916 3.05349 3.07195 3.07720 3.08998 3.11261 3.12252 3.13419 3.14049 3.16286 3.17757 3.18391 3.19665 3.21188 3.23134 3.26598 3.28882 3.34746 3.37857 3.40029 3.44590 3.48099 3.51256 3.52407 3.54820 3.57848 3.66897 3.67322 3.67646 3.76497 3.79674 3.80067 3.81129 3.81917 3.84109 3.84505 3.84743 3.85605 3.89475 3.96716 4.00458 4.01201 4.05723 4.07420 4.09157 4.11787 4.13882 4.15404 4.20625 4.25646 4.28255 4.31825 4.39703 4.46648 4.66144 4.81104 4.81876 5.10510 5.19834 5.25425 5.43880 5.44336 5.51457 5.57154 5.77033 9.76601 9.82441 23.46982 23.74564 23.83196 23.85267 23.86214 23.88627 23.89490 23.91994 23.93578 23.95751 23.97312 23.99852 24.02015 24.05513 24.14177 25.82321 25.92254 26.11005 26.34837 26.58393 26.73277 35.49044 35.54627 35.68544 49.96782 50.00539 215.75651 215.82755 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 Cl Cl O O N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.506219 0.424313 0.173604 0.097744 0.073012 -0.000521 -0.111889 -0.532016 0.265488 -0.384957 -0.527286 -0.765588 0.023613 -0.193480 -0.365958 -0.255898 -0.520735 -0.189419 -0.783442 -0.068777 0.511996 -0.108229 0.205631 0.159258 0.183709 0.154484 0.151593 0.199375 0.192007 0.148842 0.136805 0.155180 0.156891 0.136570 0.138962 0.164294 0.150885 0.160862 0.136856 -0.00000 3.89187988e-01 8.27108146e-01 4.37554911e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9892 2.1023 1.1122 2.5759 -159.2297 -142.5267 -144.4867 -9.4366 -3.8731 2.1948 -10.4820 6.2210 4.2610 -9.4366 -3.8731 2.1948 21.7747 6.9073 22.6371 24.5019 37.4418 2.6437 -3.4782 1.4133 -0.5367 -8.5124 -8334.9823 -2705.2084 -909.6364 -288.2756 116.1695 -48.5014 -39.2375 -41.2446 -10.8028 -1905.4445 -1495.3376 -601.0937 5.7270 -17.5809 -0.3938 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1817.2452712 2.158E-9 9.389E-6 8.7655969,-10.3989347,1.6333378,-1.1159991,1.0207759,-3.1858401 C01 [X(C15H17Cl2N3O2)] -0.7042115 -0.6460388 -0.3372678 0.000005288 0.000004743 -0.000000736 0.000000512 -0.000013726 -0.000001681 0.000000410 0.000006307 -0.000018845 0.000011720 -0.000004719 0.000011131 -0.000000452 0.000001349 -0.000019826 0.000017205 0.000027946 -0.000001326 0.000009593 -0.000010603 0.000013512 0.000000190 -0.000010155 0.000008052 0.000012895 -0.000002246 -0.000007470 -0.000021743 0.000003971 0.000012154 0.000003920 0.000000281 0.000007834 -0.000024238 0.000014212 -0.000007338 0.000004471 0.000026759 -0.000004388 0.000000697 -0.000002341 -0.000005667 -0.000024095 -0.000009250 0.000012897 0.000000121 -0.000011826 0.000000173 0.000001111 0.000000380 -0.000003457 0.000021590 -0.000010345 -0.000015233 0.000004105 -0.000010392 -0.000000343 -0.000004759 -0.000011066 0.000023451 -0.000014099 0.000025082 0.000003927 -0.000013041 -0.000024965 -0.000012407 -0.000004001 0.000003580 0.000002013 0.000000849 0.000002362 -0.000000589 0.000000459 -0.000000529 -0.000001044 -0.000002622 0.000003073 -0.000001730 -0.000002071 0.000003704 -0.000000084 0.000003963 -0.000004578 -0.000002651 0.000010985 -0.000002245 0.000002020 -0.000001968 0.000001164 0.000002371 0.000001692 -0.000000221 -0.000000357 0.000000259 -0.000003719 0.000001158 0.000002275 0.000000541 0.000000909 0.000001124 -0.000000335 0.000001478 0.000001083 0.000002412 0.000000443 -0.000005227 -0.000000516 0.000002467 -0.000002692 0.000002133 -0.000002726 0.000004403 0.000002351 -0.000000836 0.000000087 0.000001427 0.000002742 325.08539999999977 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;5;6;7;3;4;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nCl0Cl0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.7103,-.566,-1.6443;1.3477,-5.6179,-.396;-1.2228,.4634,.4735;.1039,.9827,-1.3064;.7522,2.4579,1.0349;.0016,2.9145,2.073;.407,4.5792,.591;.0881,.331,-.0405;-1.958,1.392,-.3513;-1.2547,1.2172,-1.6911;-3.4346,1.0427,-.314;1.0834,1.054,.8962;.4376,-1.1566,-.1591;-4.0411,1.0558,1.0979;1.5664,-1.6363,-.838;-.3908,-2.102,.4546;-3.9418,2.408,1.812;1.848,-2.9987,-.9165;-.129,-3.4659,.3957;.9744,3.4666,.1614;.9938,-3.9021,-.2972;-.1724,4.1879,1.7617;-1.7889,2.4056,.0268;-1.6508,.3557,-2.2428;-1.2766,2.1062,-2.3211;-3.5699,.0528,-.7634;-3.9633,1.763,-.951;2.0948,.9627,.5042;1.0323,.6004,1.8844;-3.5432,.2894,1.6997;-5.092,.7578,1.019;-1.265,-1.7462,.9821;-2.9035,2.6721,2.0263;-4.3797,3.2092,1.207;-4.4765,2.382,2.7651;2.7202,-3.3436,-1.454;-.7862,-4.1781,.8767;1.5318,3.3316,-.7515;-.7282,4.8568,2.4008; Gaussian 16 GINC-COPERNICIO PAULAPLA Optimization propiconazole_RR CONF146 gas EM64L-G16RevC.01 111 C1[X(C15H17Cl2N3O2)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 325.08539999999977 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;5;6;7;3;4;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nCl0Cl0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.7103,-.566,-1.6443;1.3477,-5.6179,-.396;-1.2228,.4634,.4735;.1039,.9827,-1.3064;.7522,2.4579,1.0349;.0016,2.9145,2.073;.407,4.5792,.591;.0881,.331,-.0405;-1.958,1.392,-.3513;-1.2547,1.2172,-1.6911;-3.4346,1.0427,-.314;1.0834,1.054,.8962;.4376,-1.1566,-.1591;-4.0411,1.0558,1.0979;1.5664,-1.6363,-.838;-.3908,-2.102,.4546;-3.9418,2.408,1.812;1.848,-2.9987,-.9165;-.129,-3.4659,.3957;.9744,3.4666,.1614;.9938,-3.9021,-.2972;-.1724,4.1879,1.7617;-1.7889,2.4056,.0268;-1.6508,.3557,-2.2428;-1.2766,2.1062,-2.3211;-3.5699,.0528,-.7634;-3.9633,1.763,-.951;2.0948,.9627,.5042;1.0323,.6004,1.8844;-3.5432,.2894,1.6997;-5.092,.7578,1.019;-1.265,-1.7462,.9821;-2.9035,2.6721,2.0263;-4.3797,3.2092,1.207;-4.4765,2.382,2.7651;2.7202,-3.3436,-1.454;-.7862,-4.1781,.8767;1.5318,3.3316,-.7515;-.7282,4.8568,2.4008; Optimization propiconazole_RR CONF146 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 35 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 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 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RR/gas/CONF146/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 3 3 4 4 5 5 5 6 7 7 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 14 15 16 16 17 17 17 18 18 19 19 20 22 15 21 8 9 8 10 6 12 20 22 20 22 12 13 10 11 23 24 25 14 26 27 28 29 15 16 17 30 31 18 19 32 33 34 35 21 36 21 37 38 39 1.7619 1.7547 1.4143 1.4433 1.4239 1.4314 1.3601 1.4491 1.3527 1.3224 1.3207 1.3636 1.5462 1.5327 1.5232 1.5178 1.0949 1.097 1.0898 1.5367 1.0956 1.0973 1.0886 1.0885 1.4019 1.3989 1.5325 1.0942 1.0952 1.3933 1.39 1.0812 1.0925 1.0954 1.0932 1.389 1.081 1.3896 1.082 1.0781 1.0793 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 8 8 6 6 12 5 20 3 3 3 4 4 12 3 3 3 10 10 11 4 4 4 9 9 24 9 9 9 14 14 26 5 5 5 8 8 28 8 8 15 11 11 11 17 17 30 1 1 13 13 13 19 14 14 14 33 33 34 15 15 21 16 16 21 5 5 7 2 2 18 6 6 7 3 4 5 5 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 9 10 12 20 20 22 22 4 12 13 12 13 13 10 11 23 11 23 23 9 24 25 24 25 25 14 26 27 26 27 27 8 28 29 28 29 29 15 16 16 17 30 31 30 31 31 13 18 18 19 32 32 33 34 35 34 35 35 21 36 36 21 37 37 7 38 38 18 19 19 7 39 39 108.9479 107.6589 121.6311 109.4609 128.5461 102.4864 102.7145 106.8927 109.4309 109.2939 108.5035 111.8964 110.7262 101.1664 109.4816 108.6394 116.381 109.7941 110.7776 102.7454 110.4394 107.9442 111.4541 113.931 110.0347 113.8613 108.5395 107.6656 109.6218 109.7332 107.1907 111.3402 109.1453 107.8243 109.9223 108.9598 109.6104 123.5903 119.14 117.2617 114.2094 108.6538 108.0693 109.4035 109.622 106.6004 122.4468 115.9123 121.6408 122.207 118.0624 119.7286 111.4827 111.2309 110.7053 108.1503 107.437 107.665 119.114 120.2008 120.6852 118.7745 120.84 120.3853 110.3406 122.5681 127.0868 119.1353 119.8671 120.9975 114.9941 121.6775 123.3269 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 9 9 9 8 8 8 10 10 10 8 8 8 12 20 6 6 6 20 20 20 6 6 12 12 5 5 22 22 20 20 3 3 3 4 4 4 13 13 13 3 3 4 4 12 12 3 3 3 11 11 11 23 23 23 3 3 3 10 10 10 23 23 23 9 9 9 26 26 26 27 27 27 8 8 16 16 8 8 15 15 11 11 11 30 30 30 31 31 31 1 1 13 13 13 13 32 32 15 15 36 36 16 16 37 37 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 8 8 8 9 9 9 8 8 8 10 10 10 6 6 12 12 12 12 12 12 20 20 20 20 22 22 20 20 22 22 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 4 12 13 10 11 23 3 12 13 9 24 25 22 22 8 28 29 8 28 29 7 38 7 38 7 39 5 38 6 39 5 28 29 5 28 29 5 28 29 15 16 15 16 15 16 4 24 25 4 24 25 4 24 25 14 26 27 14 26 27 14 26 27 17 30 31 17 30 31 17 30 31 1 18 1 18 19 32 19 32 33 34 35 33 34 35 33 34 35 21 36 21 36 21 37 21 37 2 19 2 19 2 18 2 18 -10.0135 107.2984 -131.2955 27.7415 151.1256 -87.7809 -13.7616 -131.6827 105.8567 30.4107 -88.5682 151.1011 -174.2167 -0.568 95.3033 -143.171 -24.1708 -77.0328 44.493 163.4931 0.5632 -178.718 173.6463 -5.6349 0.4104 -179.1651 -0.2879 178.9527 -0.0887 179.4789 -58.5437 -179.6161 60.253 57.7507 -63.3217 176.5473 -179.0808 59.8469 -60.2841 168.9303 -12.1235 50.7328 -130.321 -70.4512 108.495 -34.8555 83.4117 -151.3404 -153.3688 -35.1017 90.1462 79.8074 -161.9254 -36.6775 58.2657 -64.1213 -179.8407 172.1417 49.7548 -65.9647 -61.5244 176.0886 60.3691 59.7236 -62.7038 -178.0012 -178.4865 59.0861 -56.2112 -61.0197 176.5529 61.2555 -0.3815 179.7646 -179.3461 0.8001 -179.5383 0.9755 -0.5258 179.988 -66.1639 54.6359 174.2968 55.8532 176.6531 -63.686 172.414 -66.7862 52.8748 179.6192 -0.432 -0.5179 179.4309 -0.027 -179.8531 179.4509 -0.3752 179.9876 -0.0688 0.039 179.9827 -179.7218 0.335 0.1051 -179.8381 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00221 0.00268 0.00345 0.00382 0.00436 0.00613 0.00757 0.00809 0.00976 0.01312 0.01742 0.01784 0.02103 0.02308 0.02418 0.02496 0.02715 0.03038 0.03418 0.03548 0.03673 0.03726 0.03784 0.03870 0.04099 0.04284 0.04367 0.04579 0.04703 0.04815 0.05164 0.05360 0.05796 0.05990 0.07084 0.07243 0.07380 0.07553 0.08240 0.09092 0.09455 0.10062 0.10355 0.10614 0.10792 0.11320 0.11570 0.11626 0.11811 0.11845 0.12175 0.12269 0.13644 0.14273 0.15460 0.16070 0.16187 0.16334 0.17751 0.18408 0.19372 0.20165 0.20799 0.21341 0.21490 0.22108 0.23151 0.23379 0.23785 0.24631 0.25193 0.25627 0.25848 0.26393 0.27939 0.28731 0.29440 0.30448 0.31289 0.31559 0.32354 0.32406 0.32662 0.32786 0.32917 0.33271 0.33490 0.33688 0.34158 0.34326 0.34418 0.34733 0.35035 0.35564 0.36114 0.36365 0.36521 0.36804 0.37200 0.37361 0.38397 0.40880 0.41197 0.42812 0.45208 0.45852 0.46362 0.50351 0.50834 0.53242 0.59963 Angle between quadratic step and forces= 71.55 degrees. 1 2 0.00032838 0.00000008 0.00000005 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 3.32945 3.31599 2.67255 2.72742 2.69077 2.70502 2.57014 2.73840 2.55625 2.49898 2.49577 2.57680 2.92189 2.89630 2.87848 2.86826 2.06911 2.07306 2.05943 2.90398 2.07037 2.07352 2.05708 2.05701 2.64912 2.64344 2.89595 2.06779 2.06963 2.63304 2.62672 2.04320 2.06453 2.06992 2.06579 2.62488 2.04285 2.62596 2.04463 2.03737 2.03954 1.90150 1.87900 2.12286 1.91045 2.24355 1.78873 1.79271 1.86563 1.90993 1.90754 1.89374 1.95296 1.93254 1.76569 1.91081 1.89612 2.03123 1.91627 1.93343 1.79325 1.92753 1.88398 1.94524 1.98847 1.92047 1.98726 1.89437 1.87912 1.91326 1.91521 1.87083 1.94325 1.90495 1.88189 1.91851 1.90171 1.91306 2.15706 2.07939 2.04660 1.99333 1.89637 1.88617 1.90945 1.91327 1.86053 2.13710 2.02305 2.12303 2.13291 2.06058 2.08966 1.94574 1.94135 1.93217 1.88758 1.87513 1.87911 2.07893 2.09790 2.10635 2.07301 2.10906 2.10112 1.92581 2.13922 2.21808 2.07930 2.09208 2.11180 2.00703 2.12367 2.15246 -0.17477 1.87271 -2.29154 0.48418 2.63764 -1.53207 -0.24018 -2.29830 1.84755 0.53077 -1.54581 2.63721 -3.04066 -0.00991 1.66336 -2.49880 -0.42186 -1.34448 0.77655 2.85349 0.00983 -3.11922 3.03070 -0.09835 0.00716 -3.12702 -0.00503 3.12331 -0.00155 3.13250 -1.02178 -3.13489 1.05161 1.00794 -1.10517 3.08133 -3.12555 1.04452 -1.05216 2.94839 -0.21160 0.88546 -2.27453 -1.22961 1.89360 -0.60834 1.45581 -2.64139 -2.67679 -0.61264 1.57335 1.39290 -2.82613 -0.64014 1.01693 -1.11913 -3.13881 3.00444 0.86838 -1.15130 -1.07380 3.07333 1.05364 1.04237 -1.09439 -3.10671 -3.11518 1.03125 -0.98107 -1.06500 3.08143 1.06911 -0.00666 3.13748 -3.13018 0.01396 -3.13353 0.01703 -0.00918 3.14138 -1.15478 0.95358 3.04205 0.97482 3.08318 -1.11153 3.00919 -1.16564 0.92284 3.13495 -0.00754 -0.00904 3.13166 -0.00047 -3.13903 3.13201 -0.00655 3.14138 -0.00120 0.00068 3.14129 -3.13674 0.00585 0.00183 -3.13877 0.00001 0.00001 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00000 -0.00002 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 -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 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 0.00008 -0.00004 -0.00002 0.00001 0.00006 0.00000 -0.00006 -0.00005 -0.00004 -0.00001 -0.00002 -0.00001 -0.00003 -0.00007 0.00000 0.00000 -0.00001 -0.00000 -0.00002 -0.00000 0.00001 0.00002 0.00001 -0.00001 0.00003 0.00000 -0.00000 -0.00000 0.00002 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00002 -0.00002 -0.00001 0.00001 0.00001 0.00000 0.00002 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00013 0.00001 -0.00008 0.00002 -0.00005 -0.00002 -0.00000 0.00005 0.00001 0.00004 -0.00006 -0.00000 -0.00002 -0.00001 0.00001 0.00003 -0.00001 0.00000 0.00004 -0.00002 0.00003 -0.00004 -0.00002 0.00007 -0.00005 0.00007 -0.00012 0.00012 -0.00009 0.00002 0.00004 -0.00006 -0.00005 0.00005 -0.00000 -0.00001 0.00002 -0.00001 -0.00002 -0.00006 0.00007 0.00002 0.00002 -0.00004 -0.00001 -0.00001 0.00003 0.00001 -0.00000 -0.00001 -0.00007 0.00004 0.00002 -0.00001 -0.00002 0.00002 0.00001 0.00003 -0.00004 -0.00001 -0.00003 0.00004 -0.00001 0.00001 -0.00000 -0.00031 -0.00035 -0.00032 0.00023 0.00023 0.00018 0.00028 0.00019 0.00029 -0.00014 -0.00014 -0.00011 0.00014 0.00013 -0.00059 -0.00072 -0.00082 -0.00058 -0.00071 -0.00081 -0.00007 -0.00013 -0.00008 -0.00014 -0.00016 -0.00001 -0.00003 0.00004 0.00013 -0.00003 0.00013 0.00022 0.00034 0.00012 0.00022 0.00033 0.00006 0.00015 0.00027 -0.00010 -0.00014 -0.00009 -0.00013 0.00004 -0.00000 -0.00004 -0.00006 -0.00004 -0.00003 -0.00005 -0.00003 0.00002 -0.00000 0.00001 0.00001 -0.00006 -0.00005 -0.00001 -0.00008 -0.00007 -0.00001 -0.00008 -0.00007 0.00001 0.00002 0.00000 0.00008 0.00009 0.00008 0.00006 0.00006 0.00005 0.00004 -0.00000 0.00008 0.00003 0.00000 -0.00001 -0.00003 -0.00004 -0.00006 -0.00007 -0.00007 -0.00004 -0.00005 -0.00005 -0.00004 -0.00005 -0.00005 -0.00005 -0.00003 -0.00000 0.00002 0.00001 0.00005 0.00002 0.00006 0.00000 -0.00002 -0.00002 -0.00004 -0.00000 0.00002 -0.00004 -0.00002 0.00006 0.00008 -0.00004 -0.00002 0.00001 0.00006 0.00000 -0.00006 -0.00005 -0.00004 -0.00001 -0.00002 -0.00001 -0.00003 -0.00007 0.00000 0.00000 -0.00001 -0.00000 -0.00002 -0.00000 0.00001 0.00002 0.00001 -0.00001 0.00003 0.00000 -0.00000 -0.00000 0.00002 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00002 -0.00002 -0.00001 0.00001 0.00001 0.00000 0.00002 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00013 0.00001 -0.00008 0.00002 -0.00005 -0.00002 -0.00000 0.00005 0.00001 0.00004 -0.00006 -0.00000 -0.00002 -0.00001 0.00001 0.00003 -0.00001 0.00000 0.00004 -0.00002 0.00003 -0.00004 -0.00002 0.00007 -0.00005 0.00007 -0.00012 0.00012 -0.00009 0.00002 0.00004 -0.00006 -0.00005 0.00005 -0.00000 -0.00001 0.00002 -0.00001 -0.00002 -0.00006 0.00007 0.00002 0.00002 -0.00004 -0.00001 -0.00001 0.00003 0.00001 -0.00000 -0.00001 -0.00007 0.00004 0.00002 -0.00001 -0.00002 0.00002 0.00001 0.00003 -0.00004 -0.00001 -0.00003 0.00004 -0.00001 0.00001 -0.00000 -0.00031 -0.00035 -0.00032 0.00023 0.00023 0.00018 0.00028 0.00019 0.00029 -0.00014 -0.00014 -0.00011 0.00014 0.00013 -0.00059 -0.00072 -0.00082 -0.00058 -0.00071 -0.00081 -0.00007 -0.00013 -0.00008 -0.00014 -0.00016 -0.00001 -0.00003 0.00004 0.00013 -0.00003 0.00013 0.00022 0.00034 0.00012 0.00022 0.00033 0.00006 0.00015 0.00027 -0.00010 -0.00014 -0.00009 -0.00013 0.00004 -0.00000 -0.00004 -0.00006 -0.00004 -0.00003 -0.00005 -0.00003 0.00002 -0.00000 0.00001 0.00001 -0.00006 -0.00005 -0.00001 -0.00008 -0.00007 -0.00001 -0.00008 -0.00007 0.00001 0.00002 0.00000 0.00008 0.00009 0.00008 0.00006 0.00006 0.00005 0.00004 -0.00000 0.00008 0.00003 0.00000 -0.00001 -0.00003 -0.00004 -0.00006 -0.00007 -0.00007 -0.00004 -0.00005 -0.00005 -0.00004 -0.00005 -0.00005 -0.00005 -0.00003 -0.00000 0.00002 0.00001 0.00005 0.00002 0.00006 0.00000 -0.00002 -0.00002 -0.00004 -0.00000 0.00002 -0.00004 -0.00002 3.32951 3.31607 2.67251 2.72740 2.69078 2.70508 2.57014 2.73834 2.55620 2.49893 2.49575 2.57678 2.92188 2.89627 2.87840 2.86826 2.06911 2.07305 2.05943 2.90396 2.07037 2.07353 2.05709 2.05702 2.64911 2.64348 2.89596 2.06779 2.06963 2.63306 2.62671 2.04320 2.06453 2.06992 2.06579 2.62488 2.04283 2.62593 2.04462 2.03738 2.03955 1.90150 1.87902 2.12287 1.91044 2.24355 1.78874 1.79271 1.86561 1.91006 1.90755 1.89366 1.95298 1.93249 1.76567 1.91081 1.89616 2.03124 1.91631 1.93337 1.79324 1.92751 1.88397 1.94525 1.98850 1.92046 1.98726 1.89441 1.87910 1.91329 1.91517 1.87081 1.94332 1.90490 1.88196 1.91839 1.90182 1.91297 2.15708 2.07942 2.04655 1.99328 1.89641 1.88617 1.90945 1.91329 1.86052 2.13708 2.02299 2.12311 2.13293 2.06060 2.08962 1.94573 1.94134 1.93220 1.88758 1.87512 1.87910 2.07886 2.09794 2.10638 2.07300 2.10904 2.10114 1.92582 2.13925 2.21805 2.07929 2.09205 2.11184 2.00702 2.12368 2.15246 -0.17508 1.87236 -2.29186 0.48441 2.63787 -1.53188 -0.23990 -2.29811 1.84784 0.53063 -1.54595 2.63711 -3.04051 -0.00978 1.66277 -2.49953 -0.42268 -1.34505 0.77584 2.85269 0.00976 -3.11935 3.03062 -0.09849 0.00700 -3.12703 -0.00506 3.12335 -0.00142 3.13247 -1.02165 -3.13467 1.05195 1.00806 -1.10496 3.08166 -3.12549 1.04468 -1.05189 2.94829 -0.21173 0.88537 -2.27466 -1.22957 1.89359 -0.60839 1.45575 -2.64143 -2.67682 -0.61269 1.57332 1.39292 -2.82613 -0.64013 1.01694 -1.11919 -3.13886 3.00443 0.86830 -1.15137 -1.07381 3.07325 1.05357 1.04238 -1.09437 -3.10670 -3.11509 1.03134 -0.98099 -1.06494 3.08149 1.06916 -0.00661 3.13748 -3.13010 0.01399 -3.13353 0.01702 -0.00921 3.14134 -1.15484 0.95351 3.04199 0.97478 3.08313 -1.11158 3.00915 -1.16569 0.92279 3.13490 -0.00757 -0.00904 3.13168 -0.00047 -3.13898 3.13203 -0.00649 3.14138 -0.00122 0.00066 3.14125 -3.13674 0.00587 0.00179 -3.13878 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000005 0.001737 0.000328 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.499676e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 3 3 4 4 5 5 5 6 7 7 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 14 15 16 16 17 17 17 18 18 19 19 20 22 15 21 8 9 8 10 6 12 20 22 20 22 12 13 10 11 23 24 25 14 26 27 28 29 15 16 17 30 31 18 19 32 33 34 35 21 36 21 37 38 39 1.7619 1.7547 1.4143 1.4433 1.4239 1.4314 1.3601 1.4491 1.3527 1.3224 1.3207 1.3636 1.5462 1.5327 1.5232 1.5178 1.0949 1.097 1.0898 1.5367 1.0956 1.0973 1.0886 1.0885 1.4019 1.3989 1.5325 1.0942 1.0952 1.3933 1.39 1.0812 1.0925 1.0954 1.0932 1.389 1.081 1.3896 1.082 1.0781 1.0793 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 8 8 6 6 12 5 20 3 3 3 4 4 12 3 3 3 10 10 11 4 4 4 9 9 24 9 9 9 14 14 26 5 5 5 8 8 28 8 8 15 11 11 11 17 17 30 1 1 13 13 13 19 14 14 14 33 33 34 15 15 21 16 16 21 5 5 7 2 2 18 6 6 7 3 4 5 5 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 9 10 12 20 20 22 22 4 12 13 12 13 13 10 11 23 11 23 23 9 24 25 24 25 25 14 26 27 26 27 27 8 28 29 28 29 29 15 16 16 17 30 31 30 31 31 13 18 18 19 32 32 33 34 35 34 35 35 21 36 36 21 37 37 7 38 38 18 19 19 7 39 39 108.9479 107.6589 121.6311 109.4609 128.5461 102.4864 102.7145 106.8927 109.4309 109.2939 108.5035 111.8964 110.7262 101.1664 109.4816 108.6394 116.381 109.7941 110.7776 102.7454 110.4394 107.9442 111.4541 113.931 110.0347 113.8613 108.5395 107.6656 109.6218 109.7332 107.1907 111.3402 109.1453 107.8243 109.9223 108.9598 109.6104 123.5903 119.14 117.2617 114.2094 108.6538 108.0693 109.4035 109.622 106.6004 122.4468 115.9123 121.6408 122.207 118.0624 119.7286 111.4827 111.2309 110.7053 108.1503 107.437 107.665 119.114 120.2008 120.6852 118.7745 120.84 120.3853 110.3406 122.5681 127.0868 119.1353 119.8671 120.9975 114.9941 121.6775 123.3269 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 9 9 9 8 8 8 10 10 10 8 8 8 12 20 6 6 6 20 20 20 6 6 12 12 5 5 22 22 20 20 3 3 3 4 4 4 13 13 13 3 3 4 4 12 12 3 3 3 11 11 11 23 23 23 3 3 3 10 10 10 23 23 23 9 9 9 26 26 26 27 27 27 8 8 16 16 8 8 15 15 11 11 11 30 30 30 31 31 31 1 1 13 13 13 13 32 32 15 15 36 36 16 16 37 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 8 8 8 9 9 9 8 8 8 10 10 10 6 6 12 12 12 12 12 12 20 20 20 20 22 22 20 20 22 22 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 4 12 13 10 11 23 3 12 13 9 24 25 22 22 8 28 29 8 28 29 7 38 7 38 7 39 5 38 6 39 5 28 29 5 28 29 5 28 29 15 16 15 16 15 16 4 24 25 4 24 25 4 24 25 14 26 27 14 26 27 14 26 27 17 30 31 17 30 31 17 30 31 1 18 1 18 19 32 19 32 33 34 35 33 34 35 33 34 35 21 36 21 36 21 37 21 37 2 19 2 19 2 18 2 -10.0135 107.2984 -131.2955 27.7415 151.1256 -87.7809 -13.7616 -131.6827 105.8567 30.4107 -88.5682 151.1011 -174.2167 -0.568 95.3033 -143.171 -24.1708 -77.0328 44.493 163.4931 0.5632 -178.718 173.6463 -5.6349 0.4104 -179.1651 -0.2879 178.9527 -0.0887 179.4789 -58.5437 -179.6161 60.253 57.7507 -63.3217 176.5473 -179.0808 59.8469 -60.2841 168.9303 -12.1235 50.7328 -130.321 -70.4512 108.495 -34.8555 83.4117 -151.3404 -153.3688 -35.1017 90.1462 79.8074 -161.9254 -36.6775 58.2657 -64.1213 -179.8407 172.1417 49.7548 -65.9647 -61.5244 176.0886 60.3691 59.7236 -62.7038 -178.0012 -178.4865 59.0861 -56.2112 -61.0197 176.5529 61.2555 -0.3815 179.7646 -179.3461 0.8001 -179.5383 0.9755 -0.5258 179.988 -66.1639 54.6359 174.2968 55.8532 176.6531 -63.686 172.414 -66.7862 52.8748 179.6192 -0.432 -0.5179 179.4309 -0.027 -179.8531 179.4509 -0.3752 179.9876 -0.0688 0.039 179.9827 -179.7218 0.335 0.1051 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2160.4333592691 39 39 39 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0486682238 0.000000 5.379341 0.000000 4.584086 6.659275 0.000000 3.050532 6.778227 2.279890 0.000000 4.489514 8.223191 2.862469 2.842146 0.000000 5.767974 8.983919 3.172618 3.893934 1.360059 0.000000 6.064190 10.287879 4.428310 4.077577 2.194554 2.265369 0.000000 3.201981 6.091167 1.414251 1.423896 2.474132 3.339055 4.306748 0.000000 5.224794 7.750392 1.443287 2.308960 3.225323 3.469179 4.079162 2.325674 0.000000 4.347824 7.427621 2.292332 1.431437 3.605255 4.315975 4.390020 2.305011 1.523223 0.000000 6.489796 8.200100 2.418268 3.675553 4.620783 4.583552 5.299427 3.604269 1.517816 2.584293 0.000000 3.424204 6.801019 2.417795 2.411561 1.449099 2.452932 3.602465 1.546196 3.304577 3.491038 4.677264 0.000000 2.778423 4.559383 2.404480 2.450354 3.819541 4.663301 5.784700 1.532656 3.503027 3.293356 4.455931 2.533200 0.000000 7.465292 8.706810 2.946772 4.792388 4.994542 4.555081 5.697120 4.344090 2.559757 3.945651 1.536723 5.128395 5.151046 0.000000 1.761868 4.012059 3.729404 3.036030 4.575260 5.624310 6.482183 2.586816 4.672142 4.102360 5.697547 3.237026 1.401855 6.514505 0.000000 4.047427 4.013428 2.697009 3.586283 4.736648 5.285711 6.730055 2.528596 3.913256 4.045722 4.443537 3.511171 1.398850 4.869264 2.391330 0.000000 8.064799 9.862542 3.600851 5.303192 4.758149 3.984293 5.011693 4.897531 3.106067 4.572752 2.577095 5.284336 5.980887 1.532473 7.329356 5.898505 0.000000 2.681628 2.716974 4.831923 4.364046 5.897656 6.878378 7.859555 3.866639 5.838027 5.291548 6.678433 4.504908 2.440480 7.428115 1.393344 2.774186 8.378441 0.000000 4.542269 2.727400 4.079399 4.768762 6.022925 6.598446 8.065242 3.827939 5.244233 5.249139 5.635466 4.706262 2.441624 6.020188 2.782722 1.389998 7.144645 2.418360 0.000000 4.747196 9.109310 3.734252 3.013657 1.352708 2.214828 1.320703 3.264799 3.628524 3.668909 5.053817 2.524418 4.665306 5.643100 5.233486 5.741051 5.292851 6.612484 7.023654 0.000000 3.986312 1.754749 4.956274 5.066717 6.502459 7.284811 8.547822 4.336458 6.061620 5.762499 6.637951 5.098489 2.804668 7.202526 2.398776 2.392198 8.284091 1.389027 1.389596 7.383006 0.000000 6.519996 10.154860 4.078589 4.445547 2.091943 1.322401 1.363581 4.265210 3.933231 4.681695 4.984271 3.485361 5.711863 5.021725 6.610873 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0.4006999 0.1482524 0.1229438 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= 602 RedAO= T EigKep= 1.99D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 6.99D-07 NBFU= 599 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= 616 616 616 616 616 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1817.24527122657 -1817.24527123 1 1.811392266382e+03 -8.596715193701e+03 2.807692965048e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605233232 LenY= 6604843232 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 12057 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 6606028800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 810000000 NMat= 117 IRICut= 292 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 117 NMatS0= 117 NMatT0= 0 NMatD0= 117 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 78.99% of shell-pairs survive, threshold= 0.20 IRatSp=79. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 4.54D-14 1.00D-09 XBig12= 2.55D+02 6.79D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 4.54D-14 1.00D-09 XBig12= 5.51D+01 1.20D+00. 117 vectors produced by pass 2 Test12= 4.54D-14 1.00D-09 XBig12= 5.02D-01 6.49D-02. 117 vectors produced by pass 3 Test12= 4.54D-14 1.00D-09 XBig12= 2.91D-03 2.87D-03. 117 vectors produced by pass 4 Test12= 4.54D-14 1.00D-09 XBig12= 8.26D-06 2.31D-04. 108 vectors produced by pass 5 Test12= 4.54D-14 1.00D-09 XBig12= 1.50D-08 1.09D-05. 44 vectors produced by pass 6 Test12= 4.54D-14 1.00D-09 XBig12= 2.21D-11 3.01D-07. 3 vectors produced by pass 7 Test12= 4.54D-14 1.00D-09 XBig12= 2.87D-14 1.42D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-14 Solved reduced A of dimension 740 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 223.87 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 289.252 8.126 216.673 -3.752 -19.100 165.671 387.988 11.872 338.192 -10.323 -48.918 267.553 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT123606.300S Thu Sep 2 15:33:54 2021 -101.56967 -101.56958 -19.15570 -19.15309 -14.40874 -14.34456 -14.31127 -10.31459 -10.26667 -10.26175 -10.24367 -10.24178 -10.23959 -10.23576 -10.22312 -10.21898 -10.21247 -10.20745 -10.20676 -10.18382 -10.17383 -10.15932 -9.48447 -9.48421 -7.24915 -7.24887 -7.23935 -7.23903 -7.23869 -7.23864 -1.12205 -1.08798 -1.02271 -0.92790 -0.91594 -0.89115 -0.85910 -0.84864 -0.82774 -0.79229 -0.77068 -0.75414 -0.74102 -0.69873 -0.65912 -0.65333 -0.63768 -0.62974 -0.61243 -0.60163 -0.58322 -0.56091 -0.55081 -0.53799 -0.51843 -0.50447 -0.49580 -0.48394 -0.47651 -0.47056 -0.45988 -0.45617 -0.45265 -0.44219 -0.43896 -0.43182 -0.42791 -0.41819 -0.41571 -0.40754 -0.39670 -0.39539 -0.37864 -0.37719 -0.36668 -0.34882 -0.34218 -0.34127 -0.33786 -0.33669 -0.33360 -0.32733 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23.93578 23.95751 23.97312 23.99852 24.02015 24.05513 24.14177 25.82321 25.92254 26.11005 26.34837 26.58393 26.73277 35.49044 35.54627 35.68544 49.96782 50.00539 215.75651 215.82755 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 Cl Cl O O N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.506219 0.424313 0.173605 0.097744 0.073012 -0.000521 -0.111889 -0.532016 0.265488 -0.384957 -0.527286 -0.765588 0.023614 -0.193480 -0.365958 -0.255898 -0.520735 -0.189419 -0.783442 -0.068777 0.511996 -0.108228 0.205631 0.159258 0.183709 0.154484 0.151593 0.199375 0.192007 0.148842 0.136805 0.155180 0.156891 0.136570 0.138962 0.164294 0.150885 0.160862 0.136856 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 Cl Cl O O N N N C C C C C C C C C C C C C C C 0.506219 0.424313 0.173605 0.097744 0.073012 -0.000521 -0.111889 -0.532016 0.471119 -0.041990 -0.221209 -0.374206 0.023614 0.092168 -0.365958 -0.100717 -0.088312 -0.025125 -0.632558 0.092085 0.511996 0.028628 0.00000 3.89187329e-01 8.27107940e-01 4.37555060e-01 2.89252138e+02 8.12600631e+00 2.16673013e+02 -3.75153374e+00 -1.91001805e+01 1.65670954e+02 -3.4716 -0.0015 -0.0014 -0.0007 1.8294 2.8639 30.1153 35.5507 39.6169 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 30.1149 35.5438 39.6160 46.9532 65.1402 76.6358 79.5036 107.1642 142.2096 151.1245 162.9522 171.7919 180.4356 203.1288 252.7641 264.3214 287.3242 302.7193 311.8504 347.8583 373.1138 390.8683 403.9295 448.6274 465.1609 475.4928 506.3688 528.5499 574.8559 620.2120 641.8313 675.9340 681.7972 693.0844 721.5558 754.1758 776.4419 804.3569 815.6470 843.7365 861.3718 863.2421 876.6388 887.1927 897.1885 911.6503 925.3685 972.3409 981.0849 987.8651 1018.0520 1020.8843 1028.7712 1039.5812 1058.7184 1067.6285 1078.0367 1120.8471 1122.4625 1147.6791 1152.1468 1158.8257 1165.3542 1181.2567 1208.6020 1223.5860 1230.2669 1248.3353 1275.8021 1289.2876 1300.0801 1304.9812 1308.5111 1335.8006 1351.4104 1372.8726 1379.2152 1383.1770 1389.5795 1392.6570 1407.6867 1423.5893 1440.8152 1454.3247 1474.1408 1477.4705 1494.7250 1496.0581 1502.5725 1510.2944 1516.9013 1538.9875 1590.5173 1622.4483 3005.9500 3010.7276 3017.4835 3023.8920 3037.1031 3053.0198 3063.1591 3082.2699 3099.4278 3099.5422 3113.8362 3157.4855 3199.7284 3213.9260 3216.3402 3245.0929 3260.6785 9.4149 3.2403 6.1835 4.9186 4.7844 3.5518 4.4330 5.9108 2.0313 6.7787 4.9575 5.7656 3.6022 12.7365 3.8785 1.8460 5.0312 5.8740 3.2789 3.9272 4.0992 2.1223 10.0956 2.5668 3.4548 3.1069 8.4085 3.9595 4.5734 3.0754 4.0244 4.6160 5.5848 3.7649 5.1429 4.8481 1.3851 6.5790 5.0190 1.4429 1.4685 1.8591 2.8551 1.4249 1.4059 1.9291 2.4298 6.1385 2.7854 1.7034 3.4357 2.4190 2.2041 2.8649 3.4868 3.0815 3.7490 2.6817 2.4532 2.2442 2.7248 2.0566 1.8758 2.0384 1.8149 1.6565 1.6729 2.0731 1.2741 1.4849 1.3616 3.0949 4.8084 1.2816 2.2317 1.2897 1.4267 1.3532 1.6426 2.0761 2.8817 1.2409 1.5285 2.8781 1.2550 1.0998 1.1067 2.2475 1.0603 1.0951 1.0496 3.9559 7.6339 6.2850 1.0651 1.0645 1.0400 1.0648 1.0858 1.0965 1.0982 1.0995 1.0616 1.0979 1.0986 1.1082 1.0897 1.0926 1.0936 1.0972 1.1000 0.0050 0.0024 0.0057 0.0064 0.0120 0.0123 0.0165 0.0400 0.0242 0.0912 0.0776 0.1003 0.0691 0.3096 0.1460 0.0760 0.2447 0.3171 0.1879 0.2800 0.3362 0.1910 0.9705 0.3044 0.4404 0.4139 1.2703 0.6517 0.8904 0.6970 0.9768 1.2426 1.5296 1.0656 1.5776 1.6247 0.4920 2.5079 1.9673 0.6052 0.6419 0.8162 1.2927 0.6608 0.6668 0.9446 1.2259 3.4194 1.5796 0.9794 2.0980 1.4854 1.3744 1.8242 2.3027 2.0695 2.5670 1.9850 1.8210 1.7416 2.1311 1.6272 1.5009 1.6759 1.5619 1.4612 1.4918 1.9034 1.2218 1.4543 1.3559 3.1053 4.8507 1.3474 2.4014 1.4322 1.5990 1.5254 1.8687 2.3724 3.3644 1.4817 1.8695 3.5866 1.6068 1.4145 1.4567 2.9638 1.4105 1.4718 1.4229 5.5203 11.3782 9.7477 5.6703 5.6853 5.5792 5.7366 5.9009 6.0215 6.0712 6.1542 6.0086 6.2148 6.2761 6.5098 6.5733 6.6497 6.6658 6.8073 6.8906 0.3306 0.0812 0.3699 0.3277 2.1854 0.9297 0.9536 2.0449 0.5384 0.1497 0.4618 0.1592 1.0286 0.4266 0.9385 1.1839 4.5687 0.2847 0.7365 0.5549 0.1465 2.7574 3.8594 2.8121 3.4089 0.9420 29.4004 4.4026 3.3655 14.3320 1.5390 20.4643 6.4075 19.7928 4.2867 9.5636 7.6416 63.1137 9.6019 24.2428 17.7260 10.0581 3.0884 14.2333 5.9065 17.1629 19.0808 1.1598 36.4717 11.7660 50.6835 9.0191 9.8501 84.7699 25.9220 18.7987 34.7435 72.0371 12.7287 5.3687 69.6255 26.8320 12.4258 66.1965 36.0483 7.1161 29.8953 60.9987 1.8434 12.7781 1.4086 38.7875 3.6992 0.9608 0.8848 3.5547 1.1546 1.6346 2.5165 18.3365 25.9377 4.6072 0.3486 26.2076 4.7590 2.7793 0.7723 67.6712 8.7776 3.1209 7.7440 65.2706 25.4117 75.7154 7.3790 50.3265 21.2272 31.7631 6.8968 28.4409 42.3711 41.7370 15.7460 21.4259 21.5688 1.1659 0.2084 1.1734 2.2149 2.5254 1.5176 0.04 0.07 0.24 -0.00 -0.07 -0.22 0.01 -0.00 0.08 -0.01 -0.03 0.06 0.05 0.04 -0.06 0.14 0.06 -0.15 -0.03 0.11 -0.23 0.02 -0.00 0.08 -0.03 -0.04 0.05 -0.06 -0.05 0.06 -0.07 -0.06 0.07 0.07 0.00 0.05 0.02 0.01 0.09 -0.11 -0.05 0.09 0.02 0.03 0.12 0.00 -0.02 -0.01 -0.13 -0.05 0.13 0.02 0.01 0.03 -0.00 -0.05 -0.09 -0.05 0.07 -0.11 0.01 -0.03 -0.08 0.09 0.10 -0.25 -0.01 -0.06 0.01 -0.08 -0.05 0.09 -0.07 -0.07 0.03 -0.08 -0.04 0.07 -0.07 -0.09 0.08 0.04 -0.01 0.11 0.16 -0.02 0.06 -0.14 -0.04 0.07 -0.11 -0.06 0.10 -0.00 -0.04 -0.03 -0.14 -0.05 0.12 -0.11 -0.06 0.16 -0.16 -0.05 0.15 0.02 0.02 0.05 -0.01 -0.07 -0.18 -0.13 0.07 -0.06 0.13 0.12 -0.34 -0.00 0.01 0.01 -0.03 0.00 -0.08 -0.01 0.02 0.06 -0.02 -0.02 0.02 0.01 0.01 0.00 -0.01 0.02 0.03 0.02 -0.07 -0.03 -0.01 0.01 0.04 -0.04 -0.02 0.04 -0.07 -0.06 0.03 -0.06 -0.03 0.08 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0.04 0.03 0.16 0.11 0.01 0.20 0.06 -0.01 0.03 0.10 0.06 -0.14 -0.00 -0.09 -0.23 0.09 0.11 0.02 0.16 -0.14 -0.03 0.05 0.10 -0.02 0.00 0.01 -0.02 0.00 -0.04 -0.04 -0.02 -0.06 0.01 -0.05 -0.05 -0.04 -0.02 0.03 0.05 -0.21 -0.07 -0.02 -0.00 -0.05 0.02 0.04 -0.01 0.01 -0.00 -0.04 0.12 0.05 0.02 -0.00 0.01 -0.06 -0.02 0.00 -0.03 0.11 0.11 0.07 -0.03 0.02 0.04 -0.02 -0.02 -0.09 0.02 0.23 0.17 -0.02 0.02 0.05 -0.02 -0.03 -0.09 0.06 -0.16 -0.11 -0.02 -0.00 -0.01 -0.01 -0.13 0.01 -0.01 0.09 0.01 0.04 -0.04 -0.04 0.00 0.01 -0.03 0.17 -0.02 -0.02 0.17 0.08 0.06 0.03 0.03 -0.09 -0.03 0.04 -0.06 0.05 0.04 0.01 0.23 0.11 0.08 -0.02 -0.04 -0.15 -0.11 0.22 0.17 0.07 0.32 0.22 0.03 0.26 0.18 -0.03 0.04 0.11 -0.02 -0.05 -0.14 0.11 -0.20 -0.17 -0.03 -0.14 0.06 0.01 -0.04 -0.09 -0.02 -0.01 -0.09 -0.03 -0.02 0.01 -0.03 0.04 0.08 0.02 -0.03 0.05 0.05 -0.14 -0.09 -0.02 -0.07 -0.08 -0.01 -0.00 0.07 0.00 0.06 0.02 0.00 0.09 0.05 0.07 0.09 -0.05 0.02 -0.03 0.09 -0.01 0.02 0.09 0.06 0.05 -0.07 -0.01 -0.01 -0.01 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Gaussian 16 2-Sep-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C15H17Cl2N3O2)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 325.08539999999977 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oldchk=/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RR/gas/CONF146/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read ou 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction propiconazole_RR CONF146 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 35 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 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 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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2.770860 6.165206 2.972504 3.946313 6.343442 4.215686 4.956743 2.764424 5.051834 4.138014 4.170471 4.684440 4.544909 5.875636 6.281570 0.000000 4.077712 6.630767 2.663566 3.344984 2.061658 2.540301 4.230201 2.160850 3.816599 4.288926 4.998167 1.088521 2.759765 5.154087 3.563637 3.372281 5.292809 4.632866 4.483170 3.344736 5.003292 3.786381 3.829941 4.928741 5.028389 5.337635 5.860593 1.779104 0.000000 7.142874 7.950449 2.630266 4.776937 4.857480 4.426750 5.935999 4.026964 2.816955 4.194717 2.152794 4.757676 4.625290 1.094230 6.021363 4.148119 2.158701 6.835277 5.240194 5.733268 6.491595 5.154102 3.217811 4.373671 4.960369 2.474633 3.061724 5.802568 4.589759 0.000000 8.349926 9.171797 3.918550 5.696984 6.086486 5.630885 6.710106 5.304515 3.478757 4.720175 2.145930 6.183677 5.969057 1.095200 7.315370 5.531578 2.162215 8.125293 6.546730 6.698861 7.777142 6.043164 3.822263 4.758401 5.247022 2.447640 2.482951 7.208108 6.187113 1.755436 0.000000 4.908528 4.869867 2.267741 3.815475 4.663280 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9.083218 7.662407 6.137489 8.876460 4.774299 3.836944 6.096673 6.015410 4.324114 3.802106 7.092825 5.856327 2.526846 2.462871 5.525834 1.761909 1.766786 0.000000 2.784124 2.859359 5.809940 5.057998 6.612442 7.680793 8.503119 4.735842 6.747368 6.054526 7.643352 5.247951 3.416107 8.460553 2.150679 3.855208 9.387742 1.081032 3.399121 7.213620 2.151883 8.685123 7.455041 5.780401 6.813709 7.181690 8.426091 4.771806 5.435876 7.897778 9.163370 4.936380 8.940165 10.021410 10.118087 0.000000 5.623922 2.871633 4.679403 5.673834 6.813834 7.235833 8.842848 4.683736 5.822979 5.993573 5.974044 5.556111 3.420572 6.167375 3.864690 2.155161 7.362723 3.397895 1.081970 7.877420 2.150027 8.435086 6.713618 5.570884 7.068184 5.323435 6.980764 5.904868 5.211177 5.313875 6.551607 2.480857 7.261502 8.221631 7.760111 4.292257 0.000000 4.168601 8.958520 4.161166 2.804310 2.135953 3.239382 2.150326 3.404993 4.012633 3.621939 5.485973 2.846704 4.657497 6.297381 4.968812 5.888606 6.114334 6.340314 7.090839 1.078130 7.267910 3.154966 3.534236 4.605346 3.442796 6.064523 5.718110 2.739560 3.828460 6.404665 7.323534 6.050759 5.274815 6.228710 7.026299 6.816458 8.026246 0.000000 7.589018 11.038666 4.823015 5.426298 3.132478 2.100614 2.154374 5.206725 4.592566 5.501618 5.407636 4.472971 6.638791 5.207772 7.610268 7.233741 4.082941 8.907861 8.581757 3.137918 9.325402 1.079278 3.573505 6.532567 5.492140 6.416139 5.592177 5.170135 4.635000 5.410847 6.144450 6.775017 3.105742 4.180114 4.506403 9.695247 9.162783 4.167877 0.000000 C15H17Cl2N3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 325.08539999999977 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;5;6;7;3;4;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nCl0Cl0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.8631,-2.5607,.8324;5.6877,.9637,-.5418;-.9561,.9345,-.0892;-.5805,-.8054,1.3355;-2.1374,-1.5344,-.9279;-3.0363,-.8512,-1.6861;-4.1016,-2.1808,-.1932;-.2453,-.2796,.0554;-1.9098,1.0503,.9879;-1.2246,.2356,2.0774;-2.1519,2.5171,1.2941;-.7137,-1.2818,-1.0248;1.2571,-.0053,-.0742;-2.6685,3.3256,.0938;2.2473,-.9467,.2395;1.6837,1.2391,-.5499;-3.9981,2.8217,-.4779;3.6028,-.6553,.1017;3.0294,1.5525,-.7016;-2.7966,-2.3144,-.0409;3.9807,.596,-.3684;-4.1942,-1.2775,-1.2105;-2.84,.5578,.6863;-.4827,.8347,2.6199;-1.9143,-.2306,2.7806;-1.2163,2.956,1.6581;-2.8765,2.5704,2.1163;-.1761,-2.2221,-.9165;-.5165,-.8594,-2.0085;-1.9066,3.3119,-.6915;-2.7753,4.3694,.4079;.9308,1.975,-.7961;-3.892,1.8293,-.9224;-4.7685,2.7672,.2987;-4.362,3.4936,-1.2597;4.3471,-1.3957,.3592;3.3348,2.5232,-1.0693;-2.286,-2.9327,.6798;-5.1341,-.9321,-1.6131; 0.4006999 0.1482524 0.1229438 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= 602 RedAO= T EigKep= 1.99D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 6.99D-07 NBFU= 599 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= 616 616 616 616 616 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1817.24527122663 -1817.24527123 1 1.811392266457e+03 -8.596715191805e+03 2.807692963076e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605233232 LenY= 6604843232 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. 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Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 Cl Cl O O N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.506219 0.424313 0.173604 0.097744 0.073012 -0.000520 -0.111889 -0.532017 0.265488 -0.384957 -0.527286 -0.765588 0.023613 -0.193480 -0.365958 -0.255898 -0.520735 -0.189419 -0.783442 -0.068777 0.511996 -0.108229 0.205631 0.159258 0.183709 0.154484 0.151593 0.199375 0.192007 0.148842 0.136805 0.155181 0.156891 0.136570 0.138962 0.164294 0.150885 0.160862 0.136856 -0.00000 0.9892 2.1023 1.1122 2.5759 -159.2297 -142.5267 -144.4867 -9.4366 -3.8731 2.1948 -10.4820 6.2210 4.2610 -9.4366 -3.8731 2.1948 21.7748 6.9073 22.6371 24.5019 37.4418 2.6437 -3.4782 1.4133 -0.5367 -8.5124 -8334.9822 -2705.2083 -909.6364 -288.2756 116.1695 -48.5014 -39.2375 -41.2446 -10.8028 -1905.4445 -1495.3375 -601.0937 5.7270 -17.5809 -0.3938 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-COPERNICIO PAULAPLA 2021-09-02T00:00:00.000 0 Wavefunction propiconazole_RR CONF146 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1817.2452712 RMSD=3.779e-09 Dipole=-0.7042114,-0.6460395,-0.3372676 Quadrupole=8.7655954,-10.398932,1.6333366,-1.116001,1.0207753,-3.1858393 PG=C01 [X(C15H17Cl2N3O2)] 0 2.7102930616 -0.5659962785 -1.6442731002 0 1.3476546175 -5.6179480119 -0.3959500796 0 -1.222794496 0.4633982712 0.4735128961 0 0.103939196 0.9827088257 -1.3063722362 0 0.7522088398 2.4578846654 1.0348659592 0 0.0015660852 2.9145189167 2.0730286857 0 0.4070488432 4.5791891326 0.5910182787 0 0.0880676891 0.3309520455 -0.0404960917 0 -1.9579941186 1.3919922938 -0.351273755 0 -1.2547379013 1.2172353742 -1.6910873049 0 -3.4346135409 1.0427462565 -0.3140368598 0 1.0833517968 1.0539610944 0.8961942702 0 0.4376235929 -1.1565908148 -0.159076628 0 -4.0410746255 1.0557739219 1.0978950693 0 1.5663987136 -1.6363191943 -0.8379902329 0 -0.3908219791 -2.1020110362 0.4546341531 0 -3.9417767954 2.4080373979 1.8120361204 0 1.8479577538 -2.9986588998 -0.9164956154 0 -0.1289735676 -3.4658511201 0.3957310762 0 0.9744421299 3.4666299119 0.1614453489 0 0.9937792826 -3.9020936936 -0.2971576274 0 -0.1723924732 4.1879250352 1.7617080995 0 -1.788936581 2.4055684342 0.0268020744 0 -1.6508368198 0.3557435889 -2.2427940821 0 -1.2766343062 2.1062019788 -2.3211098444 0 -3.5698685919 0.052757385 -0.7634246973 0 -3.9632938051 1.7630003424 -0.9509880998 0 2.0947730076 0.9627476393 0.5041909905 0 1.0322531597 0.6003824969 1.884391765 0 -3.5432347738 0.2894197201 1.6997219217 0 -5.0920100751 0.7578354819 1.0189588925 0 -1.2650237708 -1.7461807759 0.9820671322 0 -2.9035371305 2.67205745 2.0263034936 0 -4.3797011399 3.2092477375 1.2069821705 0 -4.4765389175 2.3819832917 2.7651183037 0 2.7201723923 -3.3435923822 -1.4539826962 0 -0.7862355089 -4.1781165559 0.8767135108 0 1.5318333891 3.3316192083 -0.7514901989 0 -0.7281916309 4.8568290267 2.4008451898 Gaussian 16 2-Sep-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C15H17Cl2N3O2)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 325.08539999999977 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;5;6;7;3;4;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nCl0Cl0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.7103,-.566,-1.6443;1.3477,-5.6179,-.396;-1.2228,.4634,.4735;.1039,.9827,-1.3064;.7522,2.4579,1.0349;.0016,2.9145,2.073;.407,4.5792,.591;.0881,.331,-.0405;-1.958,1.392,-.3513;-1.2547,1.2172,-1.6911;-3.4346,1.0427,-.314;1.0834,1.054,.8962;.4376,-1.1566,-.1591;-4.0411,1.0558,1.0979;1.5664,-1.6363,-.838;-.3908,-2.102,.4546;-3.9418,2.408,1.812;1.848,-2.9987,-.9165;-.129,-3.4659,.3957;.9744,3.4666,.1614;.9938,-3.9021,-.2972;-.1724,4.1879,1.7617;-1.7889,2.4056,.0268;-1.6508,.3557,-2.2428;-1.2766,2.1062,-2.3211;-3.5699,.0528,-.7634;-3.9633,1.763,-.951;2.0948,.9627,.5042;1.0323,.6004,1.8844;-3.5432,.2894,1.6997;-5.092,.7578,1.019;-1.265,-1.7462,.9821;-2.9035,2.6721,2.0263;-4.3797,3.2092,1.207;-4.4765,2.382,2.7651;2.7202,-3.3436,-1.454;-.7862,-4.1781,.8767;1.5318,3.3316,-.7515;-.7282,4.8568,2.4008; oldchk=/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RR/gas/CONF146/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum propiconazole_RR CONF146 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 35 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 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 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2160.4333592691 39 39 39 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0486682238 0.000000 5.379341 0.000000 4.584086 6.659275 0.000000 3.050532 6.778227 2.279890 0.000000 4.489514 8.223191 2.862469 2.842146 0.000000 5.767974 8.983919 3.172618 3.893934 1.360059 0.000000 6.064190 10.287879 4.428310 4.077577 2.194554 2.265369 0.000000 3.201981 6.091167 1.414251 1.423896 2.474132 3.339055 4.306748 0.000000 5.224794 7.750392 1.443287 2.308960 3.225323 3.469179 4.079162 2.325674 0.000000 4.347824 7.427621 2.292332 1.431437 3.605255 4.315975 4.390020 2.305011 1.523223 0.000000 6.489796 8.200100 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2.774186 8.378441 0.000000 4.542269 2.727400 4.079399 4.768762 6.022925 6.598446 8.065242 3.827939 5.244233 5.249139 5.635466 4.706262 2.441624 6.020188 2.782722 1.389998 7.144645 2.418360 0.000000 4.747196 9.109310 3.734252 3.013657 1.352708 2.214828 1.320703 3.264799 3.628524 3.668909 5.053817 2.524418 4.665306 5.643100 5.233486 5.741051 5.292851 6.612484 7.023654 0.000000 3.986312 1.754749 4.956274 5.066717 6.502459 7.284811 8.547822 4.336458 6.061620 5.762499 6.637951 5.098489 2.804668 7.202526 2.398776 2.392198 8.284091 1.389027 1.389596 7.383006 0.000000 6.519996 10.154860 4.078589 4.445547 2.091943 1.322401 1.363581 4.265210 3.933231 4.681695 4.984271 3.485361 5.711863 5.021725 6.610873 6.428021 4.168788 7.931052 7.774836 2.096744 8.428955 0.000000 5.644976 8.625181 2.071737 2.717510 2.734291 2.766220 3.140911 2.798519 1.094924 2.156072 2.163726 3.291311 4.204890 2.835721 5.323814 4.738780 2.796746 6.581982 6.112704 2.963147 6.901816 2.966464 0.000000 4.497475 6.934463 2.751933 2.085476 4.575662 5.282432 5.486609 2.806158 2.178533 1.097015 2.715499 4.220965 3.315223 4.166951 4.036384 3.860611 5.089397 5.025201 4.886969 4.727586 5.376679 5.736502 3.061359 0.000000 4.847096 8.381863 3.242163 2.048881 3.937316 4.647109 4.175038 3.196111 2.203316 1.089802 3.133074 4.126474 4.273042 4.520523 4.928382 5.118445 4.927168 6.147814 6.304453 3.616793 6.734299 4.714056 2.421728 1.791721 0.000000 6.371749 7.514917 2.684660 3.828376 5.262969 5.384263 6.175676 3.739053 2.135780 2.752526 1.095592 5.040754 4.229392 2.166238 5.407382 4.029024 3.509795 6.219921 5.056086 5.758530 6.056825 5.917664 3.054815 2.441929 3.449919 0.000000 7.102227 9.110030 3.350896 4.156626 5.163569 5.117693 5.422969 4.392413 2.125684 2.860399 1.097258 5.420650 5.340338 2.168903 6.491967 5.447627 2.837400 7.513004 6.622428 5.340515 7.556015 5.254514 2.469169 2.999432 3.035319 1.764906 0.000000 2.707734 6.683861 3.355078 2.691088 2.078348 3.263767 3.991817 2.173181 4.164252 4.012884 5.590171 1.088558 2.770860 6.165206 2.972504 3.946313 6.343442 4.215686 4.956743 2.764424 5.051834 4.138014 4.170471 4.684440 4.544909 5.875636 6.281570 0.000000 4.077712 6.630767 2.663566 3.344984 2.061658 2.540301 4.230201 2.160850 3.816599 4.288926 4.998167 1.088521 2.759765 5.154087 3.563637 3.372281 5.292809 4.632866 4.483170 3.344736 5.003292 3.786381 3.829941 4.928741 5.028389 5.337635 5.860593 1.779104 0.000000 7.142874 7.950449 2.630266 4.776937 4.857480 4.426750 5.935999 4.026964 2.816955 4.194717 2.152794 4.757676 4.625290 1.094230 6.021363 4.148119 2.158701 6.835277 5.240194 5.733268 6.491595 5.154102 3.217811 4.373671 4.960369 2.474633 3.061724 5.802568 4.589759 0.000000 8.349926 9.171797 3.918550 5.696984 6.086486 5.630885 6.710106 5.304515 3.478757 4.720175 2.145930 6.183677 5.969057 1.095200 7.315370 5.531578 2.162215 8.125293 6.546730 6.698861 7.777142 6.043164 3.822263 4.758401 5.247022 2.447640 2.482951 7.208108 6.187113 1.755436 0.000000 4.908528 4.869867 2.267741 3.815475 4.663280 4.951421 6.554315 2.681599 3.479387 3.990952 3.763658 3.655549 2.132799 3.945988 3.367734 1.081217 5.011126 3.855372 2.142817 5.732541 3.374399 6.084020 4.292323 3.868678 5.074639 3.405177 4.830291 4.342222 3.405588 3.138303 4.573542 0.000000 7.448034 9.626221 3.180288 4.796409 3.793850 2.915578 4.081320 4.324596 2.861030 4.319032 2.900671 4.448670 5.531527 2.183645 6.837150 5.619218 1.092501 7.962022 6.930432 4.375816 7.987929 3.134807 2.304638 5.015951 4.676217 3.884239 3.288424 5.497424 4.449991 2.488540 3.077077 4.826591 0.000000 8.523505 10.643842 4.247791 5.601558 5.189477 4.475757 5.016884 5.459098 3.405179 4.704499 2.810768 5.881054 6.643288 2.182663 7.938358 6.684808 1.095357 9.046049 7.955109 5.461341 9.039243 4.355109 2.958173 5.243104 4.826300 3.808118 2.630943 6.889085 6.046016 3.076989 2.559719 5.857309 1.771700 0.000000 8.932182 10.388093 4.418063 6.286158 5.508116 4.562456 5.779607 5.737058 4.127354 5.620890 3.515730 6.014059 6.724687 2.174418 8.102237 6.491350 1.093167 9.083218 7.662407 6.137489 8.876460 4.774299 3.836944 6.096673 6.015410 4.324114 3.802106 7.092825 5.856327 2.526846 2.462871 5.525834 1.761909 1.766786 0.000000 2.784124 2.859359 5.809940 5.057998 6.612442 7.680793 8.503119 4.735842 6.747368 6.054526 7.643352 5.247951 3.416107 8.460553 2.150679 3.855208 9.387742 1.081032 3.399121 7.213620 2.151883 8.685123 7.455041 5.780401 6.813709 7.181690 8.426091 4.771806 5.435876 7.897778 9.163370 4.936380 8.940165 10.021410 10.118087 0.000000 5.623922 2.871633 4.679403 5.673834 6.813834 7.235833 8.842848 4.683736 5.822979 5.993573 5.974044 5.556111 3.420572 6.167375 3.864690 2.155161 7.362723 3.397895 1.081970 7.877420 2.150027 8.435086 6.713618 5.570884 7.068184 5.323435 6.980764 5.904868 5.211177 5.313875 6.551607 2.480857 7.261502 8.221631 7.760111 4.292257 0.000000 4.168601 8.958520 4.161166 2.804310 2.135953 3.239382 2.150326 3.404993 4.012633 3.621939 5.485973 2.846704 4.657497 6.297381 4.968812 5.888606 6.114334 6.340314 7.090839 1.078130 7.267910 3.154966 3.534236 4.605346 3.442796 6.064523 5.718110 2.739560 3.828460 6.404665 7.323534 6.050759 5.274815 6.228710 7.026299 6.816458 8.026246 0.000000 7.589018 11.038666 4.823015 5.426298 3.132478 2.100614 2.154374 5.206725 4.592566 5.501618 5.407636 4.472971 6.638791 5.207772 7.610268 7.233741 4.082941 8.907861 8.581757 3.137918 9.325402 1.079278 3.573505 6.532567 5.492140 6.416139 5.592177 5.170135 4.635000 5.410847 6.144450 6.775017 3.105742 4.180114 4.506403 9.695247 9.162783 4.167877 0.000000 C15H17Cl2N3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 325.08539999999977 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;5;6;7;3;4;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nCl0Cl0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.8631,-2.5607,.8324;5.6877,.9637,-.5418;-.9561,.9345,-.0892;-.5805,-.8054,1.3355;-2.1374,-1.5344,-.9279;-3.0363,-.8512,-1.6861;-4.1016,-2.1808,-.1932;-.2453,-.2796,.0554;-1.9098,1.0503,.9879;-1.2246,.2356,2.0774;-2.1519,2.5171,1.2941;-.7137,-1.2818,-1.0248;1.2571,-.0053,-.0742;-2.6685,3.3256,.0938;2.2473,-.9467,.2395;1.6837,1.2391,-.5499;-3.9981,2.8217,-.4779;3.6028,-.6553,.1017;3.0294,1.5525,-.7016;-2.7966,-2.3144,-.0409;3.9807,.596,-.3684;-4.1942,-1.2775,-1.2105;-2.84,.5578,.6863;-.4827,.8347,2.6199;-1.9143,-.2306,2.7806;-1.2163,2.956,1.6581;-2.8765,2.5704,2.1163;-.1761,-2.2221,-.9165;-.5165,-.8594,-2.0085;-1.9066,3.3119,-.6915;-2.7753,4.3694,.4079;.9308,1.975,-.7961;-3.892,1.8293,-.9224;-4.7685,2.7672,.2987;-4.362,3.4936,-1.2597;4.3471,-1.3957,.3592;3.3348,2.5232,-1.0693;-2.286,-2.9327,.6798;-5.1341,-.9321,-1.6131; 0.4006999 0.1482524 0.1229438 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= 602 RedAO= T EigKep= 1.99D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 6.99D-07 NBFU= 599 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= 616 616 616 616 616 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1817.24527122663 -1817.24527123 1 1.811392266457e+03 -8.596715191804e+03 2.807692963076e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605233232 LenY= 6604843232 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.9774 249.10 0.0039 0.000 87 90 0.40893 88 91 0.17907 89 90 0.13961 89 91 0.51201 -1817.06235680 2 Singlet-A 5.3878 230.12 0.0798 0.000 85 90 -0.13519 86 90 0.13816 87 91 -0.13499 88 90 -0.35233 89 90 0.54480 89 91 -0.12275 3 Singlet-A 5.5076 225.12 0.0120 0.000 85 90 0.12593 85 91 0.11433 86 90 -0.13810 87 91 -0.24654 88 90 0.35490 88 91 0.41454 89 90 0.19117 89 91 -0.20124 4 Singlet-A 5.5564 223.14 0.0660 0.000 85 90 -0.13222 85 91 0.14364 86 90 0.14084 86 91 -0.14673 87 90 0.14589 87 91 0.13437 88 90 -0.31089 88 91 0.43409 89 90 -0.25739 89 91 -0.14673 5 Singlet-A 5.7395 216.02 0.0068 0.000 83 90 -0.10066 84 90 0.12938 85 90 -0.32162 86 90 0.44346 87 90 0.20375 87 91 -0.14097 88 90 0.31058 6 Singlet-A 5.8093 213.42 0.0019 0.000 88 92 0.18607 89 92 0.59882 89 93 -0.26708 7 Singlet-A 5.8223 212.95 0.0086 0.000 83 91 -0.11018 85 91 -0.33504 86 91 0.45794 87 90 0.10026 87 91 0.27194 88 91 0.18497 89 91 -0.16955 8 Singlet-A 5.9152 209.60 0.0015 0.000 85 90 0.45799 85 92 -0.14861 85 93 -0.19006 86 90 0.32978 86 92 -0.17873 86 93 -0.22014 9 Singlet-A 6.0615 204.54 0.0707 0.000 84 90 0.63088 87 90 -0.21415 89 91 0.12627 10 Singlet-A 6.0901 203.58 0.0080 0.000 84 90 0.11542 85 91 0.45202 86 90 -0.13964 86 91 0.29053 87 92 -0.31611 87 93 0.12658 PT56123.700S Thu Sep 2 16:33:48 2021 -101.56967 -101.56958 -19.15570 -19.15309 -14.40874 -14.34456 -14.31127 -10.31459 -10.26667 -10.26175 -10.24367 -10.24178 -10.23959 -10.23576 -10.22312 -10.21898 -10.21247 -10.20745 -10.20676 -10.18382 -10.17383 -10.15932 -9.48447 -9.48421 -7.24915 -7.24887 -7.23935 -7.23903 -7.23869 -7.23864 -1.12205 -1.08798 -1.02271 -0.92790 -0.91594 -0.89115 -0.85910 -0.84864 -0.82774 -0.79229 -0.77068 -0.75414 -0.74102 -0.69873 -0.65912 -0.65333 -0.63768 -0.62974 -0.61243 -0.60163 -0.58322 -0.56091 -0.55081 -0.53799 -0.51843 -0.50447 -0.49580 -0.48394 -0.47651 -0.47056 -0.45988 -0.45617 -0.45265 -0.44219 -0.43896 -0.43182 -0.42791 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2.31248 2.31536 2.33094 2.34075 2.35478 2.36378 2.37883 2.38487 2.39941 2.41403 2.42027 2.44460 2.44842 2.47344 2.47772 2.51113 2.51291 2.52398 2.52583 2.53106 2.55331 2.55688 2.56401 2.57654 2.59398 2.60407 2.60593 2.61981 2.63022 2.64049 2.65506 2.65927 2.66172 2.66849 2.67574 2.69218 2.70641 2.70718 2.71537 2.72240 2.72421 2.73735 2.75448 2.76660 2.77923 2.78341 2.79707 2.80217 2.81417 2.81877 2.83636 2.84076 2.84528 2.85979 2.87189 2.88244 2.88868 2.89871 2.91281 2.92622 2.92817 2.94608 2.95455 2.97458 2.97836 2.99769 3.01916 3.05349 3.07195 3.07720 3.08998 3.11261 3.12252 3.13419 3.14049 3.16286 3.17757 3.18391 3.19665 3.21188 3.23134 3.26598 3.28882 3.34746 3.37857 3.40029 3.44590 3.48099 3.51256 3.52407 3.54820 3.57848 3.66897 3.67322 3.67646 3.76497 3.79674 3.80067 3.81129 3.81917 3.84109 3.84505 3.84743 3.85605 3.89475 3.96716 4.00458 4.01201 4.05723 4.07420 4.09157 4.11787 4.13882 4.15404 4.20625 4.25646 4.28255 4.31825 4.39703 4.46648 4.66144 4.81104 4.81876 5.10510 5.19834 5.25425 5.43880 5.44336 5.51457 5.57154 5.77033 9.76601 9.82441 23.46982 23.74564 23.83196 23.85267 23.86214 23.88627 23.89490 23.91994 23.93578 23.95751 23.97312 23.99852 24.02015 24.05513 24.14177 25.82321 25.92254 26.11005 26.34837 26.58393 26.73277 35.49044 35.54627 35.68544 49.96782 50.00539 215.75651 215.82755 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 Cl Cl O O N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.506219 0.424313 0.173604 0.097744 0.073012 -0.000520 -0.111889 -0.532017 0.265488 -0.384957 -0.527286 -0.765588 0.023613 -0.193480 -0.365958 -0.255898 -0.520735 -0.189419 -0.783442 -0.068777 0.511996 -0.108229 0.205631 0.159258 0.183709 0.154484 0.151593 0.199375 0.192007 0.148842 0.136805 0.155181 0.156891 0.136570 0.138962 0.164294 0.150885 0.160862 0.136856 -0.00000 0.9892 2.1023 1.1122 2.5759 -159.2297 -142.5267 -144.4867 -9.4366 -3.8731 2.1948 -10.4820 6.2210 4.2610 -9.4366 -3.8731 2.1948 21.7748 6.9073 22.6371 24.5019 37.4418 2.6437 -3.4782 1.4133 -0.5367 -8.5124 -8334.9822 -2705.2083 -909.6364 -288.2756 116.1695 -48.5014 -39.2375 -41.2446 -10.8028 -1905.4445 -1495.3375 -601.0937 5.7270 -17.5809 -0.3938 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-COPERNICIO PAULAPLA 2021-09-02T00:00:00.000 0 Electronic spectrum propiconazole_RR CONF146 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1817.2452712 RMSD=3.408e-09 PG=C01[X(C15H17Cl2N3O2)] 0 2.7102930616 -0.5659962785 -1.6442731002 0 1.3476546175 -5.6179480119 -0.3959500796 0 -1.222794496 0.4633982712 0.4735128961 0 0.103939196 0.9827088257 -1.3063722362 0 0.7522088398 2.4578846654 1.0348659592 0 0.0015660852 2.9145189167 2.0730286857 0 0.4070488432 4.5791891326 0.5910182787 0 0.0880676891 0.3309520455 -0.0404960917 0 -1.9579941186 1.3919922938 -0.351273755 0 -1.2547379013 1.2172353742 -1.6910873049 0 -3.4346135409 1.0427462565 -0.3140368598 0 1.0833517968 1.0539610944 0.8961942702 0 0.4376235929 -1.1565908148 -0.159076628 0 -4.0410746255 1.0557739219 1.0978950693 0 1.5663987136 -1.6363191943 -0.8379902329 0 -0.3908219791 -2.1020110362 0.4546341531 0 -3.9417767954 2.4080373979 1.8120361204 0 1.8479577538 -2.9986588998 -0.9164956154 0 -0.1289735676 -3.4658511201 0.3957310762 0 0.9744421299 3.4666299119 0.1614453489 0 0.9937792826 -3.9020936936 -0.2971576274 0 -0.1723924732 4.1879250352 1.7617080995 0 -1.788936581 2.4055684342 0.0268020744 0 -1.6508368198 0.3557435889 -2.2427940821 0 -1.2766343062 2.1062019788 -2.3211098444 0 -3.5698685919 0.052757385 -0.7634246973 0 -3.9632938051 1.7630003424 -0.9509880998 0 2.0947730076 0.9627476393 0.5041909905 0 1.0322531597 0.6003824969 1.884391765 0 -3.5432347738 0.2894197201 1.6997219217 0 -5.0920100751 0.7578354819 1.0189588925 0 -1.2650237708 -1.7461807759 0.9820671322 0 -2.9035371305 2.67205745 2.0263034936 0 -4.3797011399 3.2092477375 1.2069821705 0 -4.4765389175 2.3819832917 2.7651183037 0 2.7201723923 -3.3435923822 -1.4539826962 0 -0.7862355089 -4.1781165559 0.8767135108 0 1.5318333891 3.3316192083 -0.7514901989 0 -0.7281916309 4.8568290267 2.4008451898 Gaussian 16 2-Sep-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C15H17Cl2N3O2)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 325.08539999999977 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;5;6;7;3;4;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nCl0Cl0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.7103,-.566,-1.6443;1.3477,-5.6179,-.396;-1.2228,.4634,.4735;.1039,.9827,-1.3064;.7522,2.4579,1.0349;.0016,2.9145,2.073;.407,4.5792,.591;.0881,.331,-.0405;-1.958,1.392,-.3513;-1.2547,1.2172,-1.6911;-3.4346,1.0427,-.314;1.0834,1.054,.8962;.4376,-1.1566,-.1591;-4.0411,1.0558,1.0979;1.5664,-1.6363,-.838;-.3908,-2.102,.4546;-3.9418,2.408,1.812;1.848,-2.9987,-.9165;-.129,-3.4659,.3957;.9744,3.4666,.1614;.9938,-3.9021,-.2972;-.1724,4.1879,1.7617;-1.7889,2.4056,.0268;-1.6508,.3557,-2.2428;-1.2766,2.1062,-2.3211;-3.5699,.0528,-.7634;-3.9633,1.763,-.951;2.0948,.9627,.5042;1.0323,.6004,1.8844;-3.5432,.2894,1.6997;-5.092,.7578,1.019;-1.265,-1.7462,.9821;-2.9035,2.6721,2.0263;-4.3797,3.2092,1.207;-4.4765,2.382,2.7651;2.7202,-3.3436,-1.454;-.7862,-4.1781,.8767;1.5318,3.3316,-.7515;-.7282,4.8568,2.4008; oldchk=/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RR/gas/CONF146/ #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point propiconazole_RR CONF146 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 35 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 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 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1159 A 1027 A 1027 1497 1159 89 89 2160.4333592691 39 39 39 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0486682238 0.000000 5.379341 0.000000 4.584086 6.659275 0.000000 3.050532 6.778227 2.279890 0.000000 4.489514 8.223191 2.862469 2.842146 0.000000 5.767974 8.983919 3.172618 3.893934 1.360059 0.000000 6.064190 10.287879 4.428310 4.077577 2.194554 2.265369 0.000000 3.201981 6.091167 1.414251 1.423896 2.474132 3.339055 4.306748 0.000000 5.224794 7.750392 1.443287 2.308960 3.225323 3.469179 4.079162 2.325674 0.000000 4.347824 7.427621 2.292332 1.431437 3.605255 4.315975 4.390020 2.305011 1.523223 0.000000 6.489796 8.200100 2.418268 3.675553 4.620783 4.583552 5.299427 3.604269 1.517816 2.584293 0.000000 3.424204 6.801019 2.417795 2.411561 1.449099 2.452932 3.602465 1.546196 3.304577 3.491038 4.677264 0.000000 2.778423 4.559383 2.404480 2.450354 3.819541 4.663301 5.784700 1.532656 3.503027 3.293356 4.455931 2.533200 0.000000 7.465292 8.706810 2.946772 4.792388 4.994542 4.555081 5.697120 4.344090 2.559757 3.945651 1.536723 5.128395 5.151046 0.000000 1.761868 4.012059 3.729404 3.036030 4.575260 5.624310 6.482183 2.586816 4.672142 4.102360 5.697547 3.237026 1.401855 6.514505 0.000000 4.047427 4.013428 2.697009 3.586283 4.736648 5.285711 6.730055 2.528596 3.913256 4.045722 4.443537 3.511171 1.398850 4.869264 2.391330 0.000000 8.064799 9.862542 3.600851 5.303192 4.758149 3.984293 5.011693 4.897531 3.106067 4.572752 2.577095 5.284336 5.980887 1.532473 7.329356 5.898505 0.000000 2.681628 2.716974 4.831923 4.364046 5.897656 6.878378 7.859555 3.866639 5.838027 5.291548 6.678433 4.504908 2.440480 7.428115 1.393344 2.774186 8.378441 0.000000 4.542269 2.727400 4.079399 4.768762 6.022925 6.598446 8.065242 3.827939 5.244233 5.249139 5.635466 4.706262 2.441624 6.020188 2.782722 1.389998 7.144645 2.418360 0.000000 4.747196 9.109310 3.734252 3.013657 1.352708 2.214828 1.320703 3.264799 3.628524 3.668909 5.053817 2.524418 4.665306 5.643100 5.233486 5.741051 5.292851 6.612484 7.023654 0.000000 3.986312 1.754749 4.956274 5.066717 6.502459 7.284811 8.547822 4.336458 6.061620 5.762499 6.637951 5.098489 2.804668 7.202526 2.398776 2.392198 8.284091 1.389027 1.389596 7.383006 0.000000 6.519996 10.154860 4.078589 4.445547 2.091943 1.322401 1.363581 4.265210 3.933231 4.681695 4.984271 3.485361 5.711863 5.021725 6.610873 6.428021 4.168788 7.931052 7.774836 2.096744 8.428955 0.000000 5.644976 8.625181 2.071737 2.717510 2.734291 2.766220 3.140911 2.798519 1.094924 2.156072 2.163726 3.291311 4.204890 2.835721 5.323814 4.738780 2.796746 6.581982 6.112704 2.963147 6.901816 2.966464 0.000000 4.497475 6.934463 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1.078130 7.267910 3.154966 3.534236 4.605346 3.442796 6.064523 5.718110 2.739560 3.828460 6.404665 7.323534 6.050759 5.274815 6.228710 7.026299 6.816458 8.026246 0.000000 7.589018 11.038666 4.823015 5.426298 3.132478 2.100614 2.154374 5.206725 4.592566 5.501618 5.407636 4.472971 6.638791 5.207772 7.610268 7.233741 4.082941 8.907861 8.581757 3.137918 9.325402 1.079278 3.573505 6.532567 5.492140 6.416139 5.592177 5.170135 4.635000 5.410847 6.144450 6.775017 3.105742 4.180114 4.506403 9.695247 9.162783 4.167877 0.000000 C15H17Cl2N3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 325.08539999999977 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;5;6;7;3;4;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nCl0Cl0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.8631,-2.5607,.8324;5.6877,.9637,-.5418;-.9561,.9345,-.0892;-.5805,-.8054,1.3355;-2.1374,-1.5344,-.9279;-3.0363,-.8512,-1.6861;-4.1016,-2.1808,-.1932;-.2453,-.2796,.0554;-1.9098,1.0503,.9879;-1.2246,.2356,2.0774;-2.1519,2.5171,1.2941;-.7137,-1.2818,-1.0248;1.2571,-.0053,-.0742;-2.6685,3.3256,.0938;2.2473,-.9467,.2395;1.6837,1.2391,-.5499;-3.9981,2.8217,-.4779;3.6028,-.6553,.1017;3.0294,1.5525,-.7016;-2.7966,-2.3144,-.0409;3.9807,.596,-.3684;-4.1942,-1.2775,-1.2105;-2.84,.5578,.6863;-.4827,.8347,2.6199;-1.9143,-.2306,2.7806;-1.2163,2.956,1.6581;-2.8765,2.5704,2.1163;-.1761,-2.2221,-.9165;-.5165,-.8594,-2.0085;-1.9066,3.3119,-.6915;-2.7753,4.3694,.4079;.9308,1.975,-.7961;-3.892,1.8293,-.9224;-4.7685,2.7672,.2987;-4.362,3.4936,-1.2597;4.3471,-1.3957,.3592;3.3348,2.5232,-1.0693;-2.286,-2.9327,.6798;-5.1341,-.9321,-1.6131; 0.4006999 0.1482524 0.1229438 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= 1027 RedAO= T EigKep= 1.03D-06 NBF= 1027 NBsUse= 1024 1.00D-06 EigRej= 4.55D-07 NBFU= 1024 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= 1133 1133 1133 1133 1133 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1817.24969059565 -1817.31690692934 -0.067216333695 -1817.31666249637 0.000244432969 -1817.31743264905 -0.000770152679 -1817.31745896667 -0.000026317621 -1817.31746639275 -0.000007426073 -1817.31746744638 -0.000001053637 -1817.31746750805 -0.000000061664 -1817.31746751975 -0.000000011706 -1817.31746752119 -0.000000001438 -1817.31746752109 0.000000000102 -1817.31746752107 0.000000000022 -1817.31746752076 0.000000000308 -1817.31746752 13 1.811071225579e+03 -8.596864308272e+03 2.808090924127e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6603313144 LenY= 6601968704 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. 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1.67528 1.67951 1.68444 1.68937 1.69318 1.70453 1.71050 1.72200 1.72743 1.73830 1.74213 1.75399 1.75796 1.77454 1.78244 1.79002 1.79378 1.80876 1.81630 1.82140 1.83161 1.85096 1.85742 1.86126 1.87581 1.88064 1.88960 1.90043 1.90903 1.91650 1.92552 1.92925 1.93256 1.94401 1.94849 1.95607 1.96507 1.96968 1.98581 1.99411 2.01288 2.01677 2.02730 2.03240 2.03378 2.04663 2.05312 2.06181 2.07807 2.08635 2.09689 2.10069 2.10671 2.11134 2.11365 2.11769 2.13808 2.15102 2.15561 2.15954 2.17260 2.17981 2.18677 2.19353 2.19790 2.20050 2.20771 2.21029 2.22257 2.22656 2.23091 2.23568 2.23924 2.25300 2.26351 2.27465 2.28223 2.28928 2.29173 2.29751 2.32074 2.32708 2.33717 2.34280 2.36341 2.36739 2.37516 2.38038 2.38345 2.40012 2.41085 2.42303 2.42782 2.43927 2.45011 2.45639 2.46362 2.46843 2.48126 2.51504 2.52192 2.53322 2.54666 2.56165 2.56779 2.57610 2.59165 2.59954 2.63778 2.64900 2.65156 2.66115 2.68889 2.71196 2.72521 2.73146 2.74302 2.75221 2.76180 2.76766 2.78440 2.78631 2.78996 2.80168 2.81005 2.81993 2.82185 2.82855 2.83639 2.84574 2.85734 2.86312 2.86566 2.87068 2.87799 2.88653 2.89872 2.91204 2.91722 2.92248 2.92882 2.93367 2.94573 2.95050 2.95726 2.95981 2.96544 2.96740 2.98350 2.98799 2.99855 3.00561 3.00898 3.01774 3.02018 3.04223 3.05488 3.05988 3.07131 3.08309 3.09285 3.10118 3.10872 3.11506 3.12709 3.14618 3.15124 3.15691 3.16766 3.17112 3.17527 3.18039 3.18725 3.19403 3.20241 3.20733 3.21325 3.22119 3.22230 3.23370 3.24511 3.24847 3.25601 3.25864 3.27812 3.28225 3.28732 3.29849 3.30586 3.31085 3.31812 3.32196 3.32752 3.33148 3.33875 3.35370 3.35563 3.36109 3.37855 3.38209 3.38599 3.39395 3.39948 3.41212 3.41961 3.42623 3.43344 3.43832 3.45382 3.46711 3.46866 3.47666 3.49715 3.50626 3.51918 3.52694 3.53367 3.55224 3.56682 3.57137 3.58653 3.59861 3.60560 3.61714 3.62207 3.63588 3.63824 3.64623 3.65178 3.66033 3.69008 3.69267 3.70560 3.71389 3.72153 3.73321 3.74573 3.76082 3.77113 3.78738 3.80554 3.80878 3.82763 3.83938 3.84603 3.85063 3.86245 3.87250 3.88058 3.89328 3.90501 3.91408 3.92680 3.93733 3.94676 3.96758 3.98316 3.99317 4.00772 4.01965 4.03519 4.04998 4.05773 4.06368 4.07938 4.08655 4.09655 4.10447 4.11755 4.13576 4.14426 4.15539 4.17459 4.18448 4.19494 4.19541 4.20473 4.21223 4.22708 4.23378 4.23878 4.25173 4.25860 4.26638 4.28454 4.29569 4.31583 4.32182 4.32955 4.33793 4.34094 4.34863 4.35598 4.36260 4.37246 4.37937 4.38118 4.38886 4.40326 4.41349 4.42124 4.42499 4.44445 4.45639 4.46417 4.48273 4.48696 4.49792 4.50133 4.51213 4.51541 4.52887 4.54344 4.55358 4.55429 4.56372 4.57350 4.58728 4.59788 4.60861 4.61943 4.63314 4.63425 4.64890 4.65176 4.66826 4.67666 4.69442 4.70607 4.71092 4.71238 4.73574 4.76181 4.77714 4.79372 4.81369 4.82774 4.85279 4.87037 4.87540 4.90633 4.92164 4.92325 4.93658 4.96600 4.97045 5.00201 5.01524 5.03343 5.05955 5.11426 5.12324 5.14351 5.14616 5.18944 5.19410 5.22230 5.24042 5.25376 5.26015 5.27953 5.28408 5.28755 5.31898 5.33681 5.39265 5.41527 5.42631 5.45310 5.46815 5.47805 5.48810 5.50715 5.54696 5.56063 5.57486 5.58744 5.59181 5.62775 5.67864 5.69872 5.71520 5.73186 5.76956 5.77333 5.79952 5.80855 5.81229 5.82387 5.83231 5.84948 5.86350 5.87363 5.87606 5.87992 5.89377 5.91627 5.95419 5.97900 5.99747 6.05838 6.08499 6.12348 6.13591 6.18006 6.20268 6.25634 6.42509 6.48481 6.51240 6.54468 6.59024 6.67587 6.72788 7.08286 7.10670 7.14171 7.16996 7.17346 7.18106 7.19461 7.20165 7.25576 7.26061 7.26499 7.28068 7.28549 7.29578 7.32861 7.34692 7.36778 7.37584 7.38681 7.39695 7.41515 7.41733 7.42433 7.43058 7.44521 7.45173 7.46757 7.49845 7.51096 7.58446 7.59720 7.59870 7.60964 7.62477 7.63934 7.72077 7.72552 7.73958 7.78877 7.79757 7.82953 7.83822 7.84466 7.86922 7.88608 7.89774 7.93150 7.95393 7.96144 7.97548 8.00596 8.00947 8.02557 8.04361 8.07969 8.12912 8.15997 8.19581 8.24475 8.26255 8.27734 8.28299 8.31056 8.38208 8.38748 8.40676 8.42201 8.45307 8.48997 8.64543 8.68805 8.73896 8.78882 8.87478 9.34758 10.02774 10.08604 10.20678 10.45396 10.51375 10.54025 10.56670 10.58916 10.67483 10.70929 10.79602 10.91977 10.99031 11.09388 11.29626 11.49034 12.28964 14.50352 14.54079 14.56480 14.60871 14.64187 14.69028 14.91521 14.96542 15.05299 15.30628 23.97737 24.29395 24.39064 24.41011 24.45329 24.50028 24.50978 24.57813 24.90310 24.93243 24.99128 25.15102 25.31868 25.38066 25.75843 26.02434 26.20280 27.09894 27.28446 28.10079 28.43828 36.17803 36.22552 36.33976 50.36149 50.38224 216.03306 216.11101 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 Cl Cl O O N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.495647 -0.301498 -0.614433 -0.591475 -0.279691 -0.535175 -0.892487 0.691316 0.137116 -0.086980 -0.489848 -0.105303 0.387019 -0.231602 0.870536 0.046952 -0.610150 -1.085062 -0.791368 0.455099 1.206417 0.402871 0.196477 0.162622 0.168932 0.155096 0.144880 0.202377 0.167844 0.162200 0.125889 0.177482 0.250823 0.152175 0.136081 0.154874 0.152163 0.219006 0.184472 -0.00000 0.9872 2.0368 1.0879 2.5113 -158.7901 -142.1858 -143.9867 -9.2314 -3.7085 2.0621 -10.4692 6.1351 4.3341 -9.2314 -3.7085 2.0621 21.3151 6.0178 22.0867 23.8457 36.3858 2.6589 -2.6768 0.7964 -0.2893 -8.1395 -8316.6271 -2702.8490 -908.3828 -281.6346 115.0541 -45.6968 -37.9019 -40.0914 -11.4167 -1899.1866 -1490.7734 -600.0164 6.3737 -17.6258 0.0741 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-COPERNICIO PAULAPLA 2021-09-02T00:00:00.000 0 Single Point propiconazole_RR CONF146 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1817.3174675 RMSD=3.195e-09 Dipole=-0.6790827,-0.635749,-0.3329385 Quadrupole=8.5496257,-10.3026127,1.752987,-1.0120456,0.9649421,-3.1355949 PG=C01 [X(C15H17Cl2N3O2)] 0 2.7102930616 -0.5659962785 -1.6442731002 0 1.3476546175 -5.6179480119 -0.3959500796 0 -1.222794496 0.4633982712 0.4735128961 0 0.103939196 0.9827088257 -1.3063722362 0 0.7522088398 2.4578846654 1.0348659592 0 0.0015660852 2.9145189167 2.0730286857 0 0.4070488432 4.5791891326 0.5910182787 0 0.0880676891 0.3309520455 -0.0404960917 0 -1.9579941186 1.3919922938 -0.351273755 0 -1.2547379013 1.2172353742 -1.6910873049 0 -3.4346135409 1.0427462565 -0.3140368598 0 1.0833517968 1.0539610944 0.8961942702 0 0.4376235929 -1.1565908148 -0.159076628 0 -4.0410746255 1.0557739219 1.0978950693 0 1.5663987136 -1.6363191943 -0.8379902329 0 -0.3908219791 -2.1020110362 0.4546341531 0 -3.9417767954 2.4080373979 1.8120361204 0 1.8479577538 -2.9986588998 -0.9164956154 0 -0.1289735676 -3.4658511201 0.3957310762 0 0.9744421299 3.4666299119 0.1614453489 0 0.9937792826 -3.9020936936 -0.2971576274 0 -0.1723924732 4.1879250352 1.7617080995 0 -1.788936581 2.4055684342 0.0268020744 0 -1.6508368198 0.3557435889 -2.2427940821 0 -1.2766343062 2.1062019788 -2.3211098444 0 -3.5698685919 0.052757385 -0.7634246973 0 -3.9632938051 1.7630003424 -0.9509880998 0 2.0947730076 0.9627476393 0.5041909905 0 1.0322531597 0.6003824969 1.884391765 0 -3.5432347738 0.2894197201 1.6997219217 0 -5.0920100751 0.7578354819 1.0189588925 0 -1.2650237708 -1.7461807759 0.9820671322 0 -2.9035371305 2.67205745 2.0263034936 0 -4.3797011399 3.2092477375 1.2069821705 0 -4.4765389175 2.3819832917 2.7651183037 0 2.7201723923 -3.3435923822 -1.4539826962 0 -0.7862355089 -4.1781165559 0.8767135108 0 1.5318333891 3.3316192083 -0.7514901989 0 -0.7281916309 4.8568290267 2.4008451898