Gaussian 16 GINC-DEPAZ22 PAULAPLA Optimization propiconazole_RR CONF133 water EM64L-G16RevC.01 7-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 scrf=(smd,Solvent=Water) 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:2.5373,-.7125,-1.5661;.4223,-5.386,-.1384;-1.0155,1.0609,.5817;.3485,1.2472,-1.1783;1.2912,2.6176,1.1016;2.087,3.3815,.3485;.6696,4.6541,1.5357;.2271,.6566,.0783;-1.8215,1.5765,-.4814;-.962,1.3058,-1.7096;-3.1844,.9206,-.521;1.3145,1.1814,1.0185;.2969,-.8691,.0002;-4.0263,1.1695,.7235;1.2859,-1.5487,-.71;-.639,-1.6416,.6815;-5.3992,.523,.6269;1.3312,-2.934,-.7595;-.617,-3.0257,.6521;.4487,3.3881,1.7911;.3719,-3.6606,-.0772;1.6801,4.586,.6487;-1.9352,2.6554,-.3232;-1.2367,.3614,-2.1957;-1.0075,2.1023,-2.4502;-3.0691,-.1555,-.6885;-3.709,1.3138,-1.398;2.3059,.8786,.6909;1.1553,.7632,2.0118;-4.1375,2.2469,.8768;-3.5071,.7855,1.6052;-1.4135,-1.155,1.2565;-5.3197,-.5594,.5097;-5.9928,.7129,1.5217;-5.9602,.9055,-.2278;2.1063,-3.4342,-1.3231;-1.3631,-3.5925,1.1907;-.2837,2.995,2.477;2.1374,5.4597,.2115; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2622182/Gau-7385.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2622182/" chk=/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RR/water/CONF133/o #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization propiconazole_RR CONF133 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 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 1.7315 1.7272 1.4003 1.4303 1.3937 1.4153 1.3357 1.4387 1.3338 1.3063 1.3103 1.3463 1.5303 1.5293 1.5233 1.513 1.0964 1.0971 1.0886 1.523 1.0951 1.095 1.0871 1.0895 1.3944 1.3917 1.5206 1.0939 1.0929 1.3869 1.3845 1.0803 1.0916 1.0905 1.0916 1.3834 1.081 1.3831 1.0808 1.0777 1.0787 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 39 109.689 105.9793 121.9204 109.7198 128.0766 102.2537 101.8943 106.2056 108.0995 110.2992 110.2827 111.8853 109.9415 102.549 111.763 107.8135 114.2152 110.4693 109.692 103.1297 111.2541 108.9288 111.6484 113.264 108.5378 113.9398 109.5823 107.2698 110.1064 109.3201 106.3064 111.487 108.0716 109.1583 111.5524 108.9447 107.5227 123.0015 119.8718 117.1127 112.1942 109.371 109.821 109.6299 109.3204 106.3324 121.9377 116.1746 121.8844 122.2612 119.5131 118.2258 111.2601 111.4244 111.3904 107.487 107.5104 107.5625 118.9692 120.278 120.7528 118.7845 120.1768 121.0387 110.5394 123.202 126.238 119.1398 119.8802 120.9796 115.5855 121.4418 122.9716 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16.2934 134.6384 -105.1316 5.3499 128.1232 -111.2546 -32.858 -149.7506 87.5453 35.383 -84.4311 155.9634 175.1528 0.8041 -95.7761 27.1614 143.8179 77.4611 -159.6013 -42.9448 -0.8899 -179.3333 -174.7949 6.7617 -0.4929 179.1388 0.5376 178.9227 -0.0141 -179.6395 -60.3815 178.6936 60.1498 55.3283 -65.5966 175.8596 179.1646 58.2397 -60.3041 166.3097 -15.0889 48.3232 -133.0754 -74.5748 104.0265 -24.486 95.0561 -142.0579 -145.5903 -26.0481 96.8378 90.1982 -150.2597 -27.3737 62.8498 -61.0089 -176.0123 178.7029 54.8442 -60.1592 -56.6708 179.4705 64.4671 178.5477 56.6748 -59.6577 -57.8771 -179.7499 63.9175 58.5578 -63.3151 -179.6477 0.3345 179.6526 -178.303 1.0152 -179.5792 0.4044 -0.897 179.0866 60.3359 -179.7278 -59.6072 -177.9392 -58.0029 62.1177 -61.7442 58.1921 178.3127 178.9431 -1.017 -0.4122 179.6278 0.1752 -179.7563 -179.8086 0.2599 179.8761 -0.3582 -0.164 179.6017 -179.7619 0.474 0.169 -179.5951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2160.2305033970 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= 1.81D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 6.72D-07 NBFU= 599 Berny optimization. local minimum Step number 14 out of a maximum of 229 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00207 0.00433 0.00466 0.00490 0.00552 0.00847 0.01003 0.01218 0.01540 0.01855 0.02216 0.02258 0.02274 0.02285 0.02299 0.02306 0.02318 0.02656 0.02677 0.03582 0.03612 0.03648 0.04039 0.04236 0.04707 0.04847 0.04902 0.04962 0.05186 0.05348 0.05559 0.05611 0.05717 0.05822 0.07031 0.08126 0.08345 0.08545 0.09145 0.09546 0.10474 0.10755 0.11162 0.12189 0.12295 0.12924 0.14667 0.15755 0.15858 0.15996 0.15999 0.16002 0.16005 0.16013 0.16026 0.16586 0.19227 0.20156 0.21593 0.21991 0.22044 0.22425 0.23255 0.23523 0.24386 0.24805 0.25010 0.25490 0.27196 0.27554 0.28997 0.30056 0.30177 0.30346 0.30542 0.32426 0.32544 0.33711 0.34106 0.34154 0.34262 0.34331 0.34463 0.34542 0.34631 0.34725 0.34858 0.35004 0.35119 0.35306 0.35899 0.35921 0.36090 0.36199 0.36466 0.38420 0.39759 0.40470 0.41420 0.43317 0.43907 0.45862 0.47971 0.48429 0.49330 0.52418 0.53425 0.54740 0.56657 0.60914 0.63230 -2.04006377e-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 3.33859 3.32892 2.68216 2.75146 2.67664 2.71770 2.57590 2.74426 2.53990 2.49575 2.50760 2.57555 2.90789 2.90943 2.88153 2.86607 2.06950 2.07027 2.05640 2.89260 2.07076 2.07284 2.05252 2.05894 2.64849 2.64226 2.89011 2.07171 2.06942 2.63184 2.62760 2.04239 2.06923 2.06713 2.06926 2.62405 2.04357 2.62322 2.04475 2.03581 2.03861 1.91295 1.84716 2.13122 1.91090 2.23455 1.79078 1.79126 1.85128 1.88039 1.92335 1.92141 1.95044 1.93398 1.78695 1.93016 1.86562 2.00729 1.92834 1.93538 1.79731 1.92285 1.88664 1.94606 1.98352 1.92252 1.98065 1.89533 1.87760 1.92229 1.91460 1.86962 1.94724 1.88762 1.89847 1.94369 1.88399 1.90201 2.15917 2.08082 2.04318 1.96135 1.90450 1.90513 1.91655 1.91352 1.85999 2.13479 2.01888 2.12951 2.13513 2.06821 2.07982 1.93698 1.94401 1.93790 1.88135 1.87901 1.88193 2.07028 2.10298 2.10992 2.06820 2.10497 2.11001 1.92685 2.14312 2.21312 2.07476 2.08838 2.12004 2.00484 2.12493 2.15340 0.21822 2.27541 -1.89583 0.17186 2.31889 -1.85581 -0.54638 -2.57608 1.55012 0.64345 -1.43413 2.74752 3.04236 0.01409 -1.67299 0.47046 2.53385 1.33285 -2.80688 -0.74350 -0.01620 3.13877 -3.03589 0.11908 -0.00784 3.12758 0.01055 3.13809 -0.00141 -3.13672 -1.03800 3.13412 1.04694 0.97336 -1.13771 3.05830 3.13990 1.02883 -1.05835 2.97372 -0.17331 0.92000 -2.22703 -1.22988 1.90628 -0.48908 1.57228 -2.52540 -2.58318 -0.52182 1.66368 1.49281 -2.72901 -0.54351 1.10329 -1.04060 -3.05856 3.11643 0.97255 -1.04541 -0.96318 -3.10706 1.15817 3.12970 0.99957 -1.02676 -1.02453 3.12853 1.10220 1.02917 -1.10096 -3.12729 0.00086 -3.13794 -3.13541 0.00898 3.14022 0.00634 -0.00644 -3.14033 1.04378 3.14007 -1.04548 -3.11613 -1.01984 1.07779 -1.07817 1.01812 3.11576 3.13877 -0.00441 -0.00544 3.13457 0.00045 -3.13812 3.13428 -0.00428 3.14113 -0.00100 0.00113 -3.14100 -3.13871 0.00343 -0.00015 -3.14120 0.00002 0.00002 0.00001 -0.00001 -0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 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0.00007 0.00005 0.00003 0.00007 0.00011 0.00011 0.00010 0.00012 0.00011 0.00011 0.00011 0.00011 0.00010 0.00002 -0.00007 0.00009 -0.00000 0.00007 0.00001 0.00000 -0.00006 0.00001 0.00001 0.00001 0.00001 0.00002 0.00002 -0.00001 -0.00000 -0.00001 -0.00008 -0.00004 0.00001 0.00004 -0.00001 -0.00002 0.00005 0.00004 0.00002 -0.00001 -0.00001 -0.00005 -0.00002 0.00001 -0.00001 0.00003 0.00008 0.00009 0.00003 -0.00006 -0.00002 0.00004 0.00001 0.00001 -0.00003 -0.00003 -0.00000 -0.00001 0.00004 -0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00002 0.00002 0.00000 0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00001 0.00001 0.00002 -0.00002 -0.00001 0.00004 0.00001 0.00001 0.00001 -0.00005 0.00001 -0.00000 0.00002 0.00001 0.00001 -0.00003 0.00008 -0.00009 0.00003 0.00001 -0.00002 -0.00002 -0.00000 0.00002 0.00001 0.00001 0.00006 -0.00005 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00000 0.00002 0.00003 -0.00001 -0.00003 -0.00002 0.00004 -0.00002 -0.00003 0.00001 0.00004 0.00000 -0.00002 -0.00000 -0.00001 -0.00001 0.00003 0.00001 -0.00001 -0.00000 -0.00001 0.00002 -0.00000 -0.00000 -0.00000 -0.00001 -0.00002 0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00000 0.00002 -0.00002 -0.00001 -0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00021 -0.00023 -0.00025 0.00018 0.00007 0.00011 0.00016 0.00022 0.00020 -0.00006 -0.00006 -0.00006 0.00005 -0.00004 -0.00004 -0.00001 -0.00003 0.00007 0.00010 0.00007 0.00002 0.00003 -0.00008 -0.00006 0.00006 0.00002 0.00002 0.00001 -0.00005 -0.00001 0.00017 0.00015 0.00018 0.00015 0.00014 0.00016 0.00018 0.00017 0.00019 0.00008 0.00004 0.00004 0.00000 0.00003 -0.00001 -0.00007 -0.00010 -0.00006 0.00001 -0.00002 0.00002 0.00004 0.00001 0.00005 0.00029 0.00028 0.00032 0.00023 0.00022 0.00026 0.00021 0.00020 0.00024 0.00028 0.00029 0.00026 0.00025 0.00026 0.00023 0.00025 0.00026 0.00023 -0.00002 -0.00007 0.00002 -0.00003 0.00006 -0.00000 0.00002 -0.00004 0.00002 0.00002 0.00002 0.00001 0.00001 0.00002 -0.00000 -0.00000 0.00000 -0.00003 -0.00001 0.00002 0.00004 0.00000 -0.00001 0.00007 0.00005 0.00004 0.00001 0.00002 -0.00001 -0.00005 -0.00002 -0.00004 -0.00001 3.33866 3.32900 2.68219 2.75140 2.67662 2.71775 2.57591 2.74427 2.53987 2.49573 2.50760 2.57553 2.90792 2.90942 2.88152 2.86608 2.06951 2.07027 2.05640 2.89260 2.07076 2.07284 2.05252 2.05894 2.64849 2.64228 2.89013 2.07171 2.06942 2.63185 2.62761 2.04240 2.06924 2.06713 2.06926 2.62406 2.04355 2.62321 2.04475 2.03582 2.03861 1.91296 1.84718 2.13120 1.91090 2.23458 1.79079 1.79127 1.85129 1.88034 1.92336 1.92141 1.95046 1.93399 1.78696 1.93013 1.86570 2.00720 1.92837 1.93540 1.79730 1.92283 1.88663 1.94608 1.98353 1.92253 1.98071 1.89528 1.87759 1.92229 1.91461 1.86961 1.94723 1.88762 1.89849 1.94372 1.88398 1.90199 2.15915 2.08086 2.04316 1.96132 1.90451 1.90517 1.91655 1.91349 1.85999 2.13478 2.01887 2.12953 2.13514 2.06820 2.07982 1.93697 1.94402 1.93789 1.88135 1.87901 1.88192 2.07026 2.10299 2.10994 2.06819 2.10496 2.11003 1.92685 2.14314 2.21310 2.07475 2.08838 2.12006 2.00483 2.12494 2.15340 0.21801 2.27517 -1.89607 0.17204 2.31895 -1.85570 -0.54622 -2.57586 1.55032 0.64340 -1.43419 2.74747 3.04241 0.01405 -1.67303 0.47046 2.53382 1.33292 -2.80679 -0.74342 -0.01619 3.13880 -3.03597 0.11902 -0.00778 3.12760 0.01057 3.13810 -0.00146 -3.13673 -1.03783 3.13427 1.04711 0.97351 -1.13757 3.05846 3.14008 1.02900 -1.05816 2.97380 -0.17327 0.92004 -2.22703 -1.22985 1.90627 -0.48915 1.57219 -2.52546 -2.58317 -0.52183 1.66370 1.49285 -2.72900 -0.54346 1.10357 -1.04032 -3.05823 3.11666 0.97277 -1.04515 -0.96297 -3.10686 1.15841 3.12997 0.99985 -1.02650 -1.02428 3.12879 1.10243 1.02942 -1.10070 -3.12706 0.00084 -3.13801 -3.13539 0.00895 3.14028 0.00634 -0.00642 -3.14037 1.04379 3.14009 -1.04546 -3.11612 -1.01983 1.07781 -1.07818 1.01812 3.11576 3.13874 -0.00442 -0.00542 3.13461 0.00045 -3.13812 3.13434 -0.00423 3.14117 -0.00099 0.00115 -3.14101 -3.13875 0.00341 -0.00019 -3.14121 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000004 0.001432 0.000262 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.013292e-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 1.7667 1.7616 1.4193 1.456 1.4164 1.4381 1.3631 1.4522 1.3441 1.3207 1.327 1.3629 1.5388 1.5396 1.5248 1.5167 1.0951 1.0955 1.0882 1.5307 1.0958 1.0969 1.0861 1.0895 1.4015 1.3982 1.5294 1.0963 1.0951 1.3927 1.3905 1.0808 1.095 1.0939 1.095 1.3886 1.0814 1.3881 1.082 1.0773 1.0788 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 39 109.6042 105.8345 122.1098 109.4867 128.03 102.6042 102.6319 106.0703 107.7386 110.1999 110.0889 111.7518 110.809 102.3845 110.59 106.8923 115.0092 110.4856 110.8893 102.9785 110.1713 108.0962 111.5011 113.6474 110.152 113.4829 108.5947 107.5787 110.1389 109.6986 107.1213 111.5686 108.1528 108.7743 111.3653 107.9448 108.9773 123.7114 119.2222 117.0657 112.3771 109.1196 109.1559 109.8101 109.6364 106.5693 122.3145 115.6735 122.0118 122.3339 118.4996 119.165 110.9809 111.3835 111.0332 107.7936 107.6591 107.8266 118.6183 120.4918 120.8898 118.4989 120.606 120.8949 110.4007 122.7918 126.8025 118.875 119.6555 121.4695 114.8688 121.7498 123.3804 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12.5032 130.3713 -108.6228 9.8471 132.8625 -106.3301 -31.3054 -147.5983 88.8155 36.8671 -82.1697 157.4214 174.3143 0.8073 -95.8552 26.9556 145.179 76.3666 -160.8226 -42.5992 -0.9284 179.8385 -173.9439 6.8231 -0.4491 179.1971 0.6045 179.7993 -0.0809 -179.7207 -59.473 179.5717 59.9851 55.7696 -65.1857 175.2278 179.9031 58.9477 -60.6388 170.3815 -9.9298 52.7119 -127.5994 -70.4667 109.222 -28.0223 90.0852 -144.695 -148.0053 -29.8979 95.3219 85.5319 -156.3607 -31.1409 63.2136 -59.6218 -175.2424 178.5584 55.723 -59.8976 -55.1859 -178.0213 66.3581 179.3185 57.271 -58.829 -58.7011 179.2514 63.1513 58.9671 -63.0804 -179.1804 0.0493 -179.7907 -179.6456 0.5145 179.9216 0.3633 -0.3692 -179.9275 59.804 179.9126 -59.9016 -178.5413 -58.4327 61.7531 -61.7747 58.3339 178.5196 179.8384 -0.2525 -0.3116 179.5975 0.0255 -179.8008 179.581 -0.2454 179.9736 -0.0572 0.0649 -179.9659 -179.8346 0.1964 -0.0087 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0465708479 PCM SMD-Coulomb. 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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:1.4117,-2.7552,1.0259;5.5283,.3336,-.5491;-1.1399,.8273,-.3262;-.9005,-.7255,1.3063;-2.4712,-1.6165,-.8984;-3.046,-2.5866,-.1324;-4.6241,-1.2053,-.9792;-.5047,-.4032,-.015;-1.686,1.4161,.8883;-1.0881,.5324,1.9776;-1.319,2.8848,.9807;-1.0305,-1.464,-.9979;1.0234,-.2576,-.1333;-1.9087,3.7331,-.1486;1.9333,-1.2335,.2954;1.5565,.9027,-.7031;-1.5369,5.2112,-.0216;3.3103,-1.0628,.175;2.9256,1.1025,-.8404;-3.4254,-.8018,-1.3805;3.7878,.1103,-.3941;-4.3319,-2.2982,-.2192;-2.7726,1.2872,.8436;-.1254,.9214,2.327;-1.755,.3688,2.8219;-.2267,2.9722,.9874;-1.6786,3.2558,1.9483;-.5743,-2.4328,-.8159;-.7811,-1.1391,-2.0075;-2.9995,3.623,-.1485;-1.5559,3.3463,-1.1105;.8756,1.6712,-1.0407;-.4505,5.3457,-.0457;-1.965,5.8016,-.8369;-1.9024,5.6287,.9224;3.9905,-1.8295,.52;3.3079,2.013,-1.2828;-3.2068,.0428,-2.0125;-5.0822,-2.8955,.2747; 0.3088720 0.1653312 0.1209030 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. 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= 1.85D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 6.83D-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= 615 615 615 615 615 MxSgAt= 39 MxSgA2= 39. 1 1.12310812e+00 1.99745731e+00 -2.05318788e-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 0.012772463 0.005592950 -0.008286558 0.000374206 -0.015602306 -0.000523153 -0.006284616 0.000790372 0.014275778 0.010220443 0.007428219 -0.009663336 -0.003754459 -0.010939416 0.005886513 0.014343133 -0.001009817 -0.012253593 -0.005247887 0.013729058 0.003895567 0.007368827 -0.009583333 0.008379760 -0.008309497 0.005383171 -0.007303004 -0.010166317 0.001785071 -0.010102765 -0.001550810 -0.001755779 -0.001921456 0.005293312 -0.005935986 0.003527572 -0.000567181 -0.000671535 0.000607724 0.000346108 0.001191076 0.002063846 -0.004338145 -0.003482964 0.003419303 -0.004172232 0.001276783 0.003267214 -0.003249608 -0.001200529 0.000660428 0.003277480 -0.002910598 -0.002695385 -0.003876315 -0.001279837 0.002905926 -0.010372836 -0.007353904 0.010664698 -0.000012816 0.007938947 0.000064317 0.005829391 0.016844431 -0.006386785 0.001435735 -0.000145889 0.000962470 0.001106242 -0.001140736 0.001688601 0.001031224 0.000906155 0.000349806 0.001569253 -0.000694197 0.000745953 -0.000596617 0.000945609 -0.001267436 -0.000513478 -0.000025400 -0.001471451 -0.002301825 -0.000099844 -0.000178563 0.000176387 0.001830958 -0.000042564 0.001700732 -0.000678955 0.000812460 -0.000167819 0.001990184 -0.000589524 0.000566035 -0.002317556 -0.000418237 -0.001295149 0.000469965 0.002044031 -0.000834762 0.001023336 -0.002015312 0.000360409 -0.000219093 -0.000321975 -0.000473066 -0.001080603 0.000317298 0.000098174 -0.001332575 -0.000728798 0.000215881 0.000334567 -0.000369368 0.016844431 0.005327115 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1817.26497706666 -1817.26499278256 -0.000015715892 -1817.26499278480 -0.000000002246 -1817.26499292884 -0.000000144033 -1817.26499293680 -0.000000007967 -1817.26499293841 -0.000000001608 -1817.26499293860 -0.000000000192 -1817.26499293836 0.000000000247 -1817.26499293848 -0.000000000128 -1817.26499293853 -0.000000000045 -1817.26499294 10 1.811345036783e+03 -8.556308071248e+03 2.787461325171e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245932240 LenY= 4245542240 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) PT170746.700S Tue Sep 7 19:10:51 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 0.411662 0.368541 0.012737 0.035572 0.197959 -0.159375 -0.245230 -0.182421 0.489424 -0.489373 -0.649181 -1.028213 0.306685 -0.029573 -0.464253 -0.371249 -0.678761 -0.179063 -0.899814 0.000158 0.507431 -0.033876 0.203082 0.195082 0.205009 0.171593 0.165960 0.236847 0.239736 0.153175 0.147975 0.182880 0.143076 0.147025 0.144902 0.195141 0.184748 0.194213 0.169769 -0.00000 -101.56473 -101.56322 -19.14860 -19.14141 -14.40674 -14.34672 -14.31538 -10.30460 -10.25692 -10.25219 -10.24179 -10.22623 -10.22410 -10.22406 -10.22100 -10.20823 -10.20160 -10.19440 -10.19382 -10.16265 -10.15914 -10.15038 -9.47930 -9.47812 -7.24382 -7.24270 -7.23422 -7.23380 -7.23304 -7.23243 -1.11041 -1.08716 -1.01055 -0.91844 -0.91412 -0.88308 -0.85601 -0.83973 -0.81475 -0.78110 -0.76059 -0.74567 -0.73210 -0.68399 -0.65152 -0.63694 -0.63329 -0.61217 -0.60638 -0.59536 -0.57497 -0.54877 -0.54391 -0.51978 -0.51035 -0.49354 -0.48750 -0.47210 -0.46585 -0.45844 -0.45340 -0.44597 -0.44255 -0.43437 -0.42456 -0.42278 -0.41482 -0.40774 -0.39757 -0.39229 -0.38418 -0.38271 -0.37258 -0.36723 -0.35914 -0.34538 -0.33959 -0.33345 -0.33037 -0.32492 -0.32406 -0.32026 -0.30488 -0.29736 -0.28964 -0.27973 -0.27551 -0.27002 -0.25960 -0.04035 -0.03689 -0.01260 -0.00825 0.00418 0.01118 0.01498 0.01957 0.02061 0.02843 0.03326 0.03446 0.03583 0.03943 0.04431 0.05015 0.05219 0.05524 0.05686 0.06019 0.06538 0.06646 0.07334 0.07720 0.08130 0.08698 0.08898 0.09093 0.09200 0.09457 0.09953 0.10238 0.10629 0.10929 0.11143 0.11325 0.11637 0.12065 0.12361 0.12828 0.13172 0.13623 0.13778 0.14107 0.14401 0.14585 0.14728 0.15038 0.15597 0.16049 0.16349 0.16799 0.17262 0.17592 0.17789 0.18171 0.18418 0.18522 0.18849 0.18996 0.19133 0.19670 0.19849 0.20002 0.20620 0.20648 0.21065 0.21239 0.21462 0.21998 0.22048 0.22279 0.22363 0.22554 0.22936 0.23176 0.23439 0.23669 0.24126 0.24308 0.24571 0.24982 0.25088 0.25370 0.25696 0.25946 0.26248 0.26574 0.26627 0.27132 0.27485 0.27845 0.28154 0.28535 0.28859 0.29426 0.29470 0.29584 0.30025 0.30350 0.31489 0.31731 0.32037 0.32398 0.32770 0.32951 0.33527 0.33624 0.34318 0.35003 0.35364 0.36331 0.36575 0.36799 0.37907 0.38175 0.38936 0.39764 0.40519 0.40726 0.41248 0.42020 0.42574 0.42979 0.43481 0.43773 0.44023 0.44632 0.45435 0.45868 0.46443 0.46985 0.47601 0.47954 0.48956 0.49154 0.49274 0.50214 0.50480 0.52083 0.53037 0.53630 0.54445 0.54979 0.56571 0.56737 0.57100 0.58265 0.58693 0.58911 0.59936 0.60253 0.60591 0.60998 0.62366 0.62924 0.63159 0.63482 0.64063 0.64537 0.64702 0.65690 0.66505 0.66726 0.67523 0.67713 0.68366 0.69147 0.69405 0.69736 0.70243 0.70442 0.71326 0.71624 0.72706 0.72964 0.73390 0.74097 0.74366 0.74946 0.75398 0.76312 0.76897 0.77763 0.78418 0.79327 0.80248 0.80717 0.81198 0.81398 0.82528 0.83350 0.84365 0.84495 0.85306 0.85672 0.86105 0.86546 0.87169 0.87892 0.88508 0.89245 0.90349 0.90520 0.91234 0.92003 0.92363 0.92932 0.93088 0.93576 0.94762 0.95381 0.95918 0.96857 0.97200 0.98310 0.98895 0.99808 1.00007 1.00355 1.01125 1.02011 1.02607 1.04191 1.04967 1.05267 1.08200 1.08468 1.08990 1.10569 1.11448 1.12870 1.14617 1.15881 1.17505 1.18046 1.20098 1.20372 1.21357 1.22889 1.23663 1.24189 1.24739 1.25147 1.26385 1.26960 1.27353 1.29313 1.30581 1.32218 1.32853 1.33637 1.34298 1.34771 1.36184 1.37507 1.39201 1.40173 1.41622 1.42505 1.45603 1.45965 1.47308 1.48645 1.50318 1.51158 1.51789 1.51929 1.53107 1.54523 1.55350 1.56244 1.56840 1.57160 1.57947 1.58676 1.59575 1.59911 1.61407 1.61675 1.62469 1.63192 1.63214 1.64366 1.65710 1.67246 1.67587 1.68084 1.69381 1.69970 1.70329 1.71407 1.72292 1.72709 1.74226 1.74862 1.75291 1.76178 1.77335 1.77647 1.78489 1.79574 1.80246 1.80754 1.81600 1.82602 1.83235 1.84244 1.85673 1.86673 1.87229 1.89189 1.91204 1.91799 1.92320 1.93155 1.93567 1.95005 1.95441 1.95852 1.97392 1.98908 1.99499 2.00338 2.01829 2.02821 2.04955 2.06025 2.06274 2.08378 2.09991 2.11070 2.12291 2.14076 2.15208 2.15823 2.16994 2.19602 2.20492 2.21817 2.23783 2.24047 2.24789 2.25749 2.27610 2.27882 2.29163 2.29989 2.30755 2.31665 2.32014 2.34444 2.35922 2.37018 2.38633 2.39125 2.40035 2.40670 2.41714 2.42658 2.45834 2.46341 2.47630 2.47982 2.51604 2.52369 2.52612 2.53755 2.54770 2.55995 2.56605 2.57153 2.58376 2.59779 2.60458 2.61149 2.62016 2.62884 2.63951 2.65085 2.66165 2.67069 2.68150 2.68546 2.68742 2.70298 2.70573 2.73055 2.73928 2.74933 2.76012 2.76339 2.77436 2.78584 2.78751 2.79356 2.79948 2.81705 2.82731 2.83514 2.84371 2.85053 2.86393 2.86814 2.88871 2.90101 2.90524 2.91873 2.92233 2.93036 2.94557 2.96444 2.97213 2.98441 3.00131 3.02280 3.05934 3.07526 3.08519 3.09056 3.10041 3.12638 3.13223 3.14293 3.16504 3.19100 3.19808 3.21560 3.23070 3.23957 3.26450 3.28839 3.36760 3.39300 3.41078 3.43891 3.50009 3.51801 3.53223 3.56246 3.57696 3.66986 3.68078 3.68898 3.79285 3.80020 3.80769 3.81545 3.82175 3.83545 3.83872 3.85812 3.87442 3.87949 3.95301 3.98202 4.01373 4.06557 4.07655 4.10578 4.13880 4.15087 4.17670 4.20685 4.26862 4.29056 4.31027 4.40306 4.46316 4.63935 4.81000 4.82905 5.09468 5.19633 5.28810 5.43397 5.44122 5.51703 5.56806 5.77632 9.76803 9.82308 23.48131 23.75449 23.84518 23.86838 23.88531 23.89334 23.90305 23.93892 23.95005 23.95699 23.96534 23.98510 24.03607 24.06739 24.15595 25.82758 25.93129 26.11280 26.32934 26.58250 26.74108 35.48202 35.54276 35.67530 49.98130 50.00956 215.75865 215.82543 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 0.434172 0.379722 0.004059 0.014641 0.215574 -0.178965 -0.245406 -0.147505 0.457287 -0.464936 -0.645310 -1.017022 0.347152 -0.019217 -0.488513 -0.405360 -0.694727 -0.196142 -0.914789 -0.033058 0.490156 -0.027142 0.209925 0.198087 0.208866 0.175547 0.167479 0.234222 0.240270 0.154416 0.150263 0.191080 0.144109 0.148137 0.146224 0.198771 0.187886 0.201863 0.178183 -0.00000 9.47653709e-01 2.14237669e+00 -1.52711783e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.4087 5.4454 -0.3882 5.9670 -171.4535 -146.1513 -138.7306 -8.7205 -6.4532 4.5280 -19.3417 5.9605 13.3812 -8.7205 -6.4532 4.5280 73.1302 22.1007 8.8596 9.9642 9.4181 51.0970 -9.4209 9.8351 -2.5533 -4.0474 -7999.8309 -4034.8071 -790.5982 -60.6670 -220.3289 -24.9020 -19.3083 -18.4182 3.0667 -1758.9570 -1355.7492 -783.6840 -80.9688 -35.4607 -20.2758 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1817.2649929 1.877E-9 6.444E-6 6.8989806,-14.5888224,7.6898418,-4.271881,3.9063616,-6.7672776 C01 [X(C15H17Cl2N3O2)] -1.9418874 -1.3023637 0.2099252 0.000012887 0.000008622 -0.000008365 0.000000587 -0.000020608 0.000000863 -0.000010497 0.000006959 -0.000005591 0.000009875 -0.000004506 0.000007215 -0.000018917 0.000003820 0.000005616 -0.000001173 0.000016690 0.000003231 0.000008759 -0.000003377 -0.000003538 -0.000001451 -0.000007215 -0.000017612 0.000018435 0.000000981 0.000012628 -0.000019684 0.000001981 -0.000003906 -0.000000339 0.000001790 0.000003841 0.000007623 0.000006677 -0.000000484 0.000002438 0.000009267 0.000000368 0.000004191 0.000001860 -0.000001977 -0.000015673 -0.000003916 0.000006698 -0.000004968 -0.000002066 0.000000671 0.000000322 -0.000000802 0.000002536 0.000008161 -0.000009448 -0.000006156 -0.000001482 -0.000007197 0.000003349 0.000011820 -0.000004355 -0.000008315 -0.000003897 0.000014823 0.000002969 -0.000000021 -0.000013032 -0.000005636 -0.000003199 0.000002980 -0.000000218 0.000000079 -0.000003148 -0.000002084 -0.000000686 -0.000001859 -0.000001348 0.000000746 -0.000001119 -0.000000130 0.000001173 -0.000000451 -0.000001806 0.000001131 -0.000000235 0.000002308 0.000001770 -0.000003883 -0.000000462 -0.000000822 0.000001436 0.000001432 -0.000000626 0.000001476 0.000005105 0.000000245 0.000000479 0.000002952 0.000000160 -0.000001384 0.000002315 -0.000001571 0.000000630 0.000003222 -0.000001189 0.000001075 0.000001190 -0.000003150 0.000001566 0.000001452 -0.000001145 0.000001637 0.000001151 -0.000001086 0.000001337 0.000000450 0.000001174 0.000002517 -0.000003936 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:2.7395,-.756,-1.4355;.5104,-5.4908,-.1786;-1.0203,.9784,.5717;.3612,1.203,-1.2101;1.2388,2.6174,1.1031;2.0189,3.4352,.3411;.5141,4.6455,1.5185;.251,.5999,.0668;-1.8161,1.5639,-.4978;-.9769,1.2597,-1.734;-3.2124,.9718,-.5091;1.3207,1.1702,1.0147;.3551,-.9339,-.0157;-4.0113,1.269,.7623;1.4056,-1.6092,-.6519;-.6398,-1.7184,.5756;-5.4198,.6749,.7171;1.4621,-2.9996,-.7092;-.6112,-3.1081,.5387;.3458,3.3562,1.7837;.446,-3.7318,-.1096;1.5483,4.6346,.631;-1.8511,2.643,-.3143;-1.25,.2959,-2.1776;-1.0115,2.043,-2.4887;-3.1317,-.1106,-.6596;-3.7386,1.3806,-1.3804;2.3218,.9074,.6855;1.1511,.7483,2.0049;-4.0702,2.3545,.9038;-3.4712,.8702,1.6275;-1.4615,-1.2215,1.0716;-5.3828,-.4134,.6019;-5.9753,.8955,1.6333;-5.9899,1.079,-.126;2.2811,-3.4952,-1.2122;-1.398,-3.6879,1.0031;-.3804,2.9243,2.452;1.9655,5.5288,.1947; Gaussian 16 GINC-DEPAZ22 PAULAPLA Optimization propiconazole_RR CONF133 water 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:2.7395,-.756,-1.4355;.5104,-5.4908,-.1786;-1.0203,.9784,.5717;.3612,1.203,-1.2101;1.2388,2.6174,1.1031;2.0189,3.4352,.3411;.5141,4.6455,1.5185;.251,.5999,.0668;-1.8161,1.5639,-.4978;-.9769,1.2597,-1.734;-3.2124,.9718,-.5091;1.3207,1.1702,1.0147;.3551,-.9339,-.0157;-4.0113,1.269,.7623;1.4056,-1.6092,-.6519;-.6398,-1.7184,.5756;-5.4198,.6749,.7171;1.4621,-2.9996,-.7092;-.6112,-3.1081,.5387;.3458,3.3562,1.7837;.446,-3.7318,-.1096;1.5483,4.6346,.631;-1.8511,2.643,-.3143;-1.25,.2959,-2.1776;-1.0115,2.043,-2.4887;-3.1317,-.1106,-.6596;-3.7386,1.3806,-1.3804;2.3218,.9074,.6855;1.1511,.7483,2.0049;-4.0702,2.3545,.9038;-3.4712,.8702,1.6275;-1.4615,-1.2215,1.0716;-5.3828,-.4134,.6019;-5.9753,.8955,1.6333;-5.9899,1.079,-.126;2.2811,-3.4952,-1.2122;-1.398,-3.6879,1.0031;-.3804,2.9243,2.452;1.9655,5.5288,.1947; Optimization propiconazole_RR CONF133 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 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/water/CONF133/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 1.7667 1.7616 1.4193 1.456 1.4164 1.4381 1.3631 1.4522 1.3441 1.3207 1.327 1.3629 1.5388 1.5396 1.5248 1.5167 1.0951 1.0955 1.0882 1.5307 1.0958 1.0969 1.0861 1.0895 1.4015 1.3982 1.5294 1.0963 1.0951 1.3927 1.3905 1.0808 1.095 1.0939 1.095 1.3886 1.0814 1.3881 1.082 1.0773 1.0788 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 39 109.6042 105.8345 122.1098 109.4867 128.03 102.6042 102.6319 106.0703 107.7386 110.1999 110.0889 111.7518 110.809 102.3845 110.59 106.8923 115.0092 110.4856 110.8893 102.9785 110.1713 108.0962 111.5011 113.6474 110.152 113.4829 108.5947 107.5787 110.1389 109.6986 107.1213 111.5686 108.1528 108.7743 111.3653 107.9448 108.9773 123.7114 119.2222 117.0657 112.3771 109.1196 109.1559 109.8101 109.6364 106.5693 122.3145 115.6735 122.0118 122.3339 118.4996 119.165 110.9809 111.3835 111.0332 107.7936 107.6591 107.8266 118.6183 120.4918 120.8898 118.4989 120.606 120.8949 110.4007 122.7918 126.8025 118.875 119.6555 121.4695 114.8688 121.7498 123.3804 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 12.5032 130.3713 -108.6228 9.8471 132.8625 -106.3301 -31.3054 -147.5983 88.8155 36.8671 -82.1697 157.4214 174.3143 0.8073 -95.8552 26.9556 145.179 76.3666 -160.8226 -42.5992 -0.9284 179.8385 -173.9439 6.8231 -0.4491 179.1971 0.6045 179.7993 -0.0809 -179.7207 -59.473 179.5717 59.9851 55.7696 -65.1857 175.2278 179.9031 58.9477 -60.6388 170.3815 -9.9298 52.7119 -127.5994 -70.4667 109.222 -28.0223 90.0852 -144.695 -148.0053 -29.8979 95.3219 85.5319 -156.3607 -31.1409 63.2136 -59.6218 -175.2424 178.5584 55.723 -59.8976 -55.1859 -178.0213 66.3581 179.3185 57.271 -58.829 -58.7011 179.2514 63.1513 58.9671 -63.0804 -179.1804 0.0493 -179.7907 -179.6456 0.5145 179.9216 0.3633 -0.3692 -179.9275 59.804 179.9126 -59.9016 -178.5413 -58.4327 61.7531 -61.7747 58.3339 178.5196 179.8384 -0.2525 -0.3116 179.5975 0.0255 -179.8008 179.581 -0.2454 179.9736 -0.0572 0.0649 -179.9659 -179.8346 0.1964 -0.0087 -179.9777 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00126 0.00240 0.00290 0.00332 0.00367 0.00440 0.00704 0.00802 0.00832 0.01236 0.01698 0.01787 0.02065 0.02368 0.02442 0.02511 0.02711 0.03002 0.03256 0.03580 0.03696 0.03698 0.03790 0.03875 0.03894 0.04196 0.04477 0.04528 0.04533 0.04710 0.05204 0.05255 0.05809 0.06095 0.06888 0.07088 0.07267 0.07326 0.08393 0.08675 0.09056 0.09937 0.10396 0.10432 0.11089 0.11204 0.11610 0.11688 0.11952 0.11981 0.12149 0.12200 0.13597 0.13703 0.14943 0.15376 0.15691 0.15746 0.17782 0.17995 0.18183 0.19197 0.19984 0.20781 0.21035 0.21849 0.22456 0.22508 0.23696 0.24158 0.25021 0.25269 0.25400 0.26347 0.27924 0.28705 0.29163 0.29384 0.30376 0.30473 0.32118 0.32277 0.32556 0.32794 0.33004 0.33030 0.33140 0.33345 0.33663 0.34091 0.34389 0.34582 0.34951 0.35357 0.36232 0.36351 0.36362 0.36707 0.37127 0.37571 0.38400 0.38436 0.39808 0.41827 0.42563 0.45460 0.46353 0.48720 0.50294 0.53867 0.54821 Angle between quadratic step and forces= 76.75 degrees. 1 2 0.00045575 0.00000008 0.00000004 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 3.33859 3.32892 2.68216 2.75146 2.67664 2.71770 2.57590 2.74426 2.53990 2.49575 2.50760 2.57555 2.90789 2.90943 2.88153 2.86607 2.06950 2.07027 2.05640 2.89260 2.07076 2.07284 2.05252 2.05894 2.64849 2.64226 2.89011 2.07171 2.06942 2.63184 2.62760 2.04239 2.06923 2.06713 2.06926 2.62405 2.04357 2.62322 2.04475 2.03581 2.03861 1.91295 1.84716 2.13122 1.91090 2.23455 1.79078 1.79126 1.85128 1.88039 1.92335 1.92141 1.95044 1.93398 1.78695 1.93016 1.86562 2.00729 1.92834 1.93538 1.79731 1.92285 1.88664 1.94606 1.98352 1.92252 1.98065 1.89533 1.87760 1.92229 1.91460 1.86962 1.94724 1.88762 1.89847 1.94369 1.88399 1.90201 2.15917 2.08082 2.04318 1.96135 1.90450 1.90513 1.91655 1.91352 1.85999 2.13479 2.01888 2.12951 2.13513 2.06821 2.07982 1.93698 1.94401 1.93790 1.88135 1.87901 1.88193 2.07028 2.10298 2.10992 2.06820 2.10497 2.11001 1.92685 2.14312 2.21312 2.07476 2.08838 2.12004 2.00484 2.12493 2.15340 0.21822 2.27541 -1.89583 0.17186 2.31889 -1.85581 -0.54638 -2.57608 1.55012 0.64345 -1.43413 2.74752 3.04236 0.01409 -1.67299 0.47046 2.53385 1.33285 -2.80688 -0.74350 -0.01620 3.13877 -3.03589 0.11908 -0.00784 3.12758 0.01055 3.13809 -0.00141 -3.13672 -1.03800 3.13412 1.04694 0.97336 -1.13771 3.05830 3.13990 1.02883 -1.05835 2.97372 -0.17331 0.92000 -2.22703 -1.22988 1.90628 -0.48908 1.57228 -2.52540 -2.58318 -0.52182 1.66368 1.49281 -2.72901 -0.54351 1.10329 -1.04060 -3.05856 3.11643 0.97255 -1.04541 -0.96318 -3.10706 1.15817 3.12970 0.99957 -1.02676 -1.02453 3.12853 1.10220 1.02917 -1.10096 -3.12729 0.00086 -3.13794 -3.13541 0.00898 3.14022 0.00634 -0.00644 -3.14033 1.04378 3.14007 -1.04548 -3.11613 -1.01984 1.07779 -1.07817 1.01812 3.11576 3.13877 -0.00441 -0.00544 3.13457 0.00045 -3.13812 3.13428 -0.00428 3.14113 -0.00100 0.00113 -3.14100 -3.13871 0.00343 -0.00015 -3.14120 0.00002 0.00002 0.00001 -0.00001 -0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 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 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00010 0.00010 0.00004 -0.00008 -0.00003 0.00006 0.00002 -0.00000 -0.00003 -0.00003 0.00000 -0.00001 0.00005 -0.00001 -0.00003 0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00002 0.00002 0.00000 0.00001 0.00002 0.00002 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00000 0.00001 0.00001 0.00001 0.00003 -0.00001 -0.00001 0.00004 0.00000 0.00000 0.00002 -0.00004 -0.00001 0.00000 0.00004 -0.00002 0.00001 -0.00003 0.00008 -0.00008 0.00002 0.00001 -0.00003 -0.00003 -0.00001 0.00002 0.00004 0.00000 0.00006 -0.00006 -0.00000 0.00001 0.00001 -0.00002 -0.00001 0.00002 0.00001 0.00004 -0.00002 -0.00003 -0.00001 0.00003 -0.00002 -0.00003 0.00001 0.00004 -0.00000 -0.00002 -0.00001 -0.00001 -0.00002 0.00003 0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00000 -0.00000 -0.00000 -0.00001 -0.00002 0.00000 0.00002 -0.00000 -0.00002 0.00002 0.00000 0.00002 -0.00002 -0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00001 -0.00038 -0.00038 -0.00043 0.00035 0.00024 0.00028 0.00026 0.00030 0.00029 -0.00005 -0.00004 -0.00003 0.00011 -0.00004 0.00006 0.00011 0.00009 0.00023 0.00028 0.00026 0.00002 0.00001 -0.00013 -0.00014 0.00004 0.00003 0.00000 0.00001 -0.00003 -0.00001 0.00024 0.00020 0.00023 0.00025 0.00021 0.00024 0.00029 0.00025 0.00028 0.00008 0.00001 0.00003 -0.00003 0.00002 -0.00005 -0.00017 -0.00021 -0.00016 -0.00010 -0.00014 -0.00009 -0.00006 -0.00010 -0.00005 0.00036 0.00035 0.00041 0.00030 0.00029 0.00034 0.00027 0.00026 0.00032 0.00035 0.00036 0.00034 0.00032 0.00033 0.00031 0.00031 0.00032 0.00030 -0.00005 -0.00009 0.00002 -0.00002 0.00009 0.00003 0.00002 -0.00004 0.00004 0.00005 0.00005 0.00004 0.00004 0.00004 0.00002 0.00002 0.00002 -0.00004 -0.00001 0.00000 0.00003 -0.00000 -0.00000 0.00006 0.00006 0.00004 0.00002 0.00001 -0.00001 -0.00004 -0.00002 -0.00004 -0.00002 0.00010 0.00010 0.00004 -0.00008 -0.00003 0.00006 0.00002 -0.00000 -0.00003 -0.00003 0.00000 -0.00001 0.00005 -0.00001 -0.00003 0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00001 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-0.00003 -0.00001 0.00024 0.00020 0.00023 0.00025 0.00021 0.00024 0.00029 0.00025 0.00028 0.00008 0.00001 0.00003 -0.00003 0.00002 -0.00005 -0.00017 -0.00021 -0.00016 -0.00010 -0.00014 -0.00009 -0.00006 -0.00010 -0.00005 0.00036 0.00035 0.00041 0.00030 0.00029 0.00034 0.00027 0.00026 0.00032 0.00035 0.00036 0.00034 0.00032 0.00033 0.00031 0.00031 0.00032 0.00030 -0.00005 -0.00009 0.00002 -0.00002 0.00009 0.00003 0.00002 -0.00004 0.00004 0.00005 0.00005 0.00004 0.00004 0.00004 0.00002 0.00002 0.00002 -0.00004 -0.00001 0.00000 0.00003 -0.00000 -0.00000 0.00006 0.00006 0.00004 0.00002 0.00001 -0.00001 -0.00004 -0.00002 -0.00004 -0.00002 3.33868 3.32901 2.68220 2.75138 2.67662 2.71776 2.57593 2.74426 2.53987 2.49572 2.50760 2.57554 2.90794 2.90942 2.88151 2.86608 2.06952 2.07027 2.05639 2.89259 2.07076 2.07284 2.05252 2.05895 2.64849 2.64228 2.89013 2.07171 2.06942 2.63185 2.62761 2.04240 2.06924 2.06713 2.06926 2.62406 2.04356 2.62322 2.04475 2.03582 2.03862 1.91297 1.84719 2.13120 1.91090 2.23458 1.79079 1.79127 1.85130 1.88035 1.92334 1.92141 1.95048 1.93397 1.78695 1.93013 1.86571 2.00721 1.92836 1.93539 1.79729 1.92283 1.88663 1.94608 1.98356 1.92252 1.98071 1.89528 1.87760 1.92229 1.91461 1.86960 1.94723 1.88764 1.89848 1.94373 1.88397 1.90198 2.15916 2.08085 2.04316 1.96133 1.90451 1.90517 1.91655 1.91350 1.85998 2.13478 2.01887 2.12954 2.13514 2.06821 2.07981 1.93697 1.94403 1.93789 1.88135 1.87900 1.88192 2.07026 2.10298 2.10994 2.06819 2.10496 2.11003 1.92686 2.14314 2.21310 2.07475 2.08838 2.12005 2.00484 2.12494 2.15339 0.21784 2.27503 -1.89626 0.17221 2.31913 -1.85552 -0.54612 -2.57578 1.55041 0.64340 -1.43417 2.74749 3.04247 0.01405 -1.67293 0.47058 2.53394 1.33308 -2.80660 -0.74324 -0.01618 3.13879 -3.03602 0.11895 -0.00780 3.12760 0.01055 3.13810 -0.00144 -3.13673 -1.03776 3.13432 1.04717 0.97361 -1.13749 3.05854 3.14019 1.02908 -1.05807 2.97380 -0.17329 0.92003 -2.22706 -1.22986 1.90623 -0.48925 1.57207 -2.52557 -2.58328 -0.52195 1.66359 1.49275 -2.72911 -0.54356 1.10365 -1.04024 -3.05815 3.11673 0.97284 -1.04507 -0.96290 -3.10679 1.15848 3.13005 0.99993 -1.02642 -1.02421 3.12886 1.10251 1.02948 -1.10064 -3.12699 0.00081 -3.13803 -3.13539 0.00896 3.14031 0.00637 -0.00642 -3.14036 1.04382 3.14012 -1.04543 -3.11610 -1.01980 1.07784 -1.07815 1.01814 3.11578 3.13874 -0.00442 -0.00544 3.13460 0.00044 -3.13812 3.13434 -0.00423 3.14117 -0.00098 0.00114 -3.14101 -3.13874 0.00341 -0.00019 -3.14122 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000004 0.001962 0.000456 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.225820e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2140.2763702856 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 -0.0464819399 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 5.382164 0.000000 4.601441 6.690113 0.000000 3.089431 6.774479 2.265781 0.000000 4.480684 8.241185 2.841140 2.849824 0.000000 4.608794 9.067476 3.914783 3.183781 1.363110 0.000000 6.546318 10.277407 4.086323 4.395367 2.193336 2.261799 0.000000 3.207475 6.101240 1.419335 1.416418 2.473804 3.352462 4.306154 0.000000 5.197584 7.435327 1.456012 2.319141 3.606280 4.348884 4.357941 2.349732 0.000000 4.238337 7.085274 2.323241 1.438146 3.847328 4.244215 4.926020 2.277311 1.524842 0.000000 6.266449 7.465529 2.444060 3.649035 5.012000 5.844432 5.611946 3.530629 1.516659 2.565312 0.000000 3.424472 6.815450 2.390236 2.423090 1.452199 2.464008 3.603013 1.538787 3.504609 3.583641 4.786449 0.000000 2.780783 4.562475 2.427752 2.448042 3.826824 4.688744 5.788676 1.539602 3.344529 3.088495 4.074596 2.534071 0.000000 7.382658 8.186952 3.011067 4.797203 5.431127 6.421260 5.696606 4.370190 2.548224 3.929284 1.530697 5.338810 4.952114 0.000000 1.766704 4.011574 3.752080 3.051328 4.579525 5.177592 6.680288 2.594189 4.524582 3.883001 5.292238 3.241914 1.401521 6.294952 0.000000 4.048555 4.015360 2.723560 3.567270 4.754651 5.803719 6.536022 2.535211 3.648233 3.783824 3.877117 3.518596 1.398223 4.508445 2.388013 0.000000 8.558956 8.601544 4.412362 6.116637 6.946872 7.943232 7.184630 5.708519 3.905493 5.107815 2.542538 6.765209 6.039483 1.529382 7.326520 5.347570 0.000000 2.681951 2.719158 4.860838 4.373144 5.906328 6.543590 8.019225 3.876257 5.622903 5.014026 6.137024 4.514308 2.444031 7.095358 1.392708 2.776757 7.930808 0.000000 4.544996 2.729463 4.107087 4.752799 6.043370 7.054826 7.895827 3.836090 4.934949 4.937255 4.950716 4.718331 2.442973 5.547016 2.780598 1.390464 6.120947 2.422328 0.000000 5.744858 9.063565 2.998158 3.687723 1.344055 2.210630 1.326964 3.248652 3.618220 4.303409 4.858288 2.514024 4.652233 4.937956 5.631223 5.308736 6.447398 6.917854 6.652303 0.000000 3.984163 1.761587 4.980007 5.056697 6.512413 7.351340 8.534278 4.339699 5.771679 5.438583 5.972197 5.104789 2.800915 6.755391 2.391731 2.387942 7.383124 1.388588 1.388146 7.337200 0.000000 5.894728 10.210686 4.468704 4.071219 2.094752 1.320694 1.362921 4.275516 4.692888 4.833236 6.113977 3.493041 5.731564 6.500303 6.375846 6.719553 8.015110 7.751414 8.038779 2.099857 8.471167 0.000000 5.820936 8.470785 2.060570 2.787499 3.399536 4.004212 3.600454 2.956042 1.095135 2.166404 2.164265 3.741033 4.213161 2.777305 5.366645 4.613133 4.203943 6.555282 5.944733 3.120334 6.779102 4.051686 0.000000 4.192100 6.370396 2.842059 2.086877 4.727218 5.185018 5.974284 2.717190 2.179428 1.095539 2.662975 4.190941 2.960215 4.149002 3.606898 3.465588 5.090186 4.513600 4.401555 5.253945 4.834838 5.877358 3.056424 0.000000 4.797189 8.025634 3.240241 2.055396 4.277199 4.373632 5.015768 3.194801 2.200104 1.088198 3.148020 4.298182 4.104258 4.490714 4.749122 4.865804 5.619784 5.891733 5.988190 4.671172 6.413413 4.795976 2.406798 1.790478 0.000000 5.957312 6.514844 2.675850 3.772144 5.445217 6.332664 6.376249 3.532079 2.135632 2.770451 1.095797 4.926217 3.640111 2.167673 4.778392 3.212534 2.783506 5.426972 4.095581 5.484665 5.120098 6.788654 3.056405 2.451572 3.532520 0.000000 6.821540 8.167946 3.370676 4.107159 5.698364 6.350820 6.094927 4.315197 2.123280 2.786853 1.096899 5.601503 4.896718 2.162896 5.994353 4.799219 2.779263 6.832581 5.797594 5.531396 6.727736 6.525752 2.508532 2.829273 3.017259 1.763994 0.000000 2.727656 6.705641 3.344800 2.743081 2.066741 2.569021 4.234936 2.182971 4.353585 4.106049 5.662026 1.086146 2.783898 6.343835 2.993559 3.959577 7.745173 4.236587 4.974766 3.332764 5.066860 3.807020 4.628680 4.618385 4.740846 5.708458 6.420280 0.000000 4.076993 6.641136 2.611874 3.341609 2.077124 3.277286 3.978733 2.141979 3.966484 4.332332 5.040834 1.089543 2.747012 5.335259 3.561013 3.366696 6.696315 4.637786 4.486309 2.738387 5.003917 4.141154 4.240454 4.843866 5.152141 5.116591 5.980694 1.771013 0.000000 7.843467 9.148968 3.362422 5.043035 5.319226 6.209824 5.161615 4.738404 2.769581 4.210193 2.155044 5.520556 5.589552 1.096303 6.936573 5.335187 2.162717 7.866080 6.475990 4.612864 7.646345 6.069726 2.547888 4.656864 4.578418 3.066280 2.505241 6.557414 5.572652 0.000000 7.113323 7.718653 2.670841 4.780178 5.050940 6.194819 5.490702 4.045245 2.781634 4.203962 2.154609 4.840227 4.538252 1.095087 5.926747 3.977932 2.159598 6.691258 5.019138 4.557898 6.288092 6.352996 3.088443 4.443198 4.936442 2.511564 3.062597 5.869233 4.639314 1.756654 0.000000 4.914384 4.866063 2.298801 3.795644 4.693628 5.859353 6.206821 2.694503 3.216767 3.776664 3.221025 3.669382 2.136648 3.577650 3.367697 1.080789 4.403447 3.857535 2.136867 4.972847 3.366808 6.599118 4.123980 3.592352 4.851315 2.649693 4.238962 4.358338 3.402488 4.429638 2.953480 0.000000 8.380988 7.817945 4.579256 6.236198 7.299472 8.346549 7.823405 5.749234 4.223795 5.260082 2.804283 6.900359 5.794530 2.176524 7.006080 4.919348 1.094990 7.433796 5.480337 6.958666 6.744895 8.574631 4.759651 5.030810 5.890190 2.598235 3.138787 7.817463 6.783044 3.078196 2.520565 4.031168 0.000000 9.385740 9.280725 5.068090 6.952010 7.435634 8.486868 7.495852 6.427149 4.720903 6.037845 3.497041 7.327270 6.792627 2.180716 8.122372 6.034739 1.093878 8.716291 6.782332 6.784803 8.104444 8.461146 4.884283 6.100015 6.553367 3.788868 3.784285 8.351040 7.137572 2.508040 2.504176 5.017076 1.768511 0.000000 9.015764 9.242231 5.019320 6.444154 7.492061 8.361253 7.597783 6.262255 4.218252 5.267704 2.805843 7.399579 6.657549 2.177191 7.886450 6.077894 1.095005 8.515124 6.848617 6.998096 8.035188 8.369031 4.428488 5.223821 5.594290 3.141501 2.594818 8.352968 7.459457 2.524424 3.076012 5.218489 1.767906 1.768894 0.000000 2.786252 2.861220 5.839114 5.075318 6.619007 7.107116 8.766397 4.746291 6.549220 5.787544 7.115266 5.258132 3.420712 8.135749 2.153486 3.858160 8.967543 1.081409 3.403103 7.724186 2.153941 8.368295 7.453753 5.270067 6.568221 6.407766 7.748453 4.794381 5.443689 8.890247 7.759501 4.938936 8.457260 9.774614 9.513800 0.000000 5.626831 2.879053 4.701386 5.649173 6.835114 7.927839 8.565399 4.688393 5.478010 5.669870 5.224112 5.567045 3.419854 5.608726 3.862630 2.153185 5.940635 3.403793 1.082037 7.298559 2.154119 8.836469 6.482328 5.099928 6.721910 4.308965 6.070360 5.920642 5.213502 6.607675 5.046172 2.468094 5.173245 6.508140 6.714407 4.298895 0.000000 6.196031 8.861576 2.780505 4.113832 2.129663 3.236355 2.152715 3.389740 3.551516 4.544177 4.538765 2.834802 4.638555 4.333350 5.777222 5.014220 5.784881 6.962742 6.332713 1.077305 7.179678 3.156239 3.145554 5.394225 5.058177 5.144141 5.324225 3.806589 2.698211 4.041790 3.801617 4.501312 6.291769 6.007384 6.443390 7.856197 6.845056 0.000000 6.538701 11.121529 5.455522 4.822811 3.135169 2.099390 2.153887 5.220062 5.522729 5.531976 6.933396 4.481644 6.663627 7.361352 7.209751 7.710668 8.853005 8.590851 9.019585 3.141398 9.389317 1.078784 4.811762 6.584093 5.311664 7.649450 7.226647 4.660969 5.176173 6.856282 7.301617 7.621033 9.459007 9.305541 9.120962 9.138421 9.844414 4.169202 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:1.4117,-2.7552,1.0259;5.5283,.3336,-.5491;-1.1399,.8273,-.3262;-.9005,-.7255,1.3063;-2.4712,-1.6165,-.8984;-3.046,-2.5866,-.1324;-4.6241,-1.2053,-.9792;-.5047,-.4032,-.015;-1.686,1.4161,.8883;-1.0881,.5324,1.9776;-1.319,2.8848,.9807;-1.0305,-1.464,-.9979;1.0234,-.2576,-.1333;-1.9087,3.7331,-.1486;1.9333,-1.2335,.2954;1.5565,.9027,-.7031;-1.5369,5.2112,-.0216;3.3103,-1.0628,.175;2.9256,1.1025,-.8404;-3.4254,-.8018,-1.3805;3.7878,.1103,-.3941;-4.3319,-2.2982,-.2192;-2.7726,1.2872,.8436;-.1254,.9214,2.327;-1.755,.3688,2.8219;-.2267,2.9722,.9874;-1.6786,3.2558,1.9483;-.5743,-2.4328,-.8159;-.7811,-1.1391,-2.0075;-2.9995,3.623,-.1485;-1.5559,3.3463,-1.1105;.8756,1.6712,-1.0407;-.4505,5.3457,-.0457;-1.965,5.8016,-.8369;-1.9024,5.6287,.9224;3.9905,-1.8295,.52;3.3079,2.013,-1.2828;-3.2068,.0428,-2.0125;-5.0822,-2.8955,.2747; 0.3088720 0.1653312 0.1209030 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= 1.85D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 6.83D-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= 615 615 615 615 615 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1817.26499293856 -1817.26499294 1 1.811345036560e+03 -8.556308070586e+03 2.787461324733e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245932240 LenY= 4245542240 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 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 12057 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 4246732800 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= 800000000 NMat= 117 IRICut= 292 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. 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= 2.52D+02 6.57D+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= 4.47D+01 9.97D-01. 117 vectors produced by pass 2 Test12= 4.54D-14 1.00D-09 XBig12= 3.44D-01 4.96D-02. 117 vectors produced by pass 3 Test12= 4.54D-14 1.00D-09 XBig12= 2.13D-03 3.44D-03. 117 vectors produced by pass 4 Test12= 4.54D-14 1.00D-09 XBig12= 7.19D-06 2.87D-04. 103 vectors produced by pass 5 Test12= 4.54D-14 1.00D-09 XBig12= 1.71D-08 1.27D-05. 47 vectors produced by pass 6 Test12= 4.54D-14 1.00D-09 XBig12= 2.74D-11 3.67D-07. 3 vectors produced by pass 7 Test12= 4.54D-14 1.00D-09 XBig12= 3.26D-14 1.53D-08. InvSVY: IOpt=1 It= 1 EMax= 3.38D-14 Solved reduced A of dimension 738 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 314.09 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 374.124 9.934 318.183 -11.728 -41.128 249.956 384.858 7.278 337.410 -11.914 -51.147 265.237 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT102478.100S Tue Sep 7 22:05:09 2021 -101.56473 -101.56322 -19.14860 -19.14141 -14.40674 -14.34672 -14.31538 -10.30460 -10.25692 -10.25219 -10.24179 -10.22623 -10.22410 -10.22406 -10.22100 -10.20823 -10.20160 -10.19440 -10.19382 -10.16265 -10.15914 -10.15038 -9.47930 -9.47812 -7.24382 -7.24270 -7.23422 -7.23380 -7.23304 -7.23243 -1.11041 -1.08716 -1.01055 -0.91844 -0.91412 -0.88308 -0.85601 -0.83973 -0.81475 -0.78110 -0.76059 -0.74567 -0.73210 -0.68399 -0.65152 -0.63694 -0.63329 -0.61217 -0.60638 -0.59536 -0.57497 -0.54877 -0.54391 -0.51978 -0.51035 -0.49354 -0.48750 -0.47210 -0.46585 -0.45844 -0.45340 -0.44597 -0.44255 -0.43437 -0.42456 -0.42278 -0.41482 -0.40774 -0.39757 -0.39229 -0.38418 -0.38271 -0.37258 -0.36723 -0.35914 -0.34538 -0.33959 -0.33345 -0.33037 -0.32492 -0.32406 -0.32026 -0.30488 -0.29736 -0.28964 -0.27973 -0.27551 -0.27002 -0.25960 -0.04035 -0.03689 -0.01260 -0.00825 0.00418 0.01118 0.01498 0.01957 0.02061 0.02843 0.03326 0.03446 0.03583 0.03943 0.04431 0.05015 0.05219 0.05524 0.05686 0.06019 0.06538 0.06646 0.07334 0.07720 0.08130 0.08698 0.08898 0.09093 0.09200 0.09457 0.09953 0.10238 0.10629 0.10929 0.11143 0.11325 0.11637 0.12065 0.12361 0.12828 0.13172 0.13623 0.13778 0.14107 0.14401 0.14585 0.14728 0.15038 0.15597 0.16049 0.16349 0.16799 0.17262 0.17592 0.17789 0.18171 0.18418 0.18522 0.18849 0.18996 0.19133 0.19670 0.19849 0.20002 0.20620 0.20648 0.21065 0.21239 0.21462 0.21998 0.22048 0.22279 0.22363 0.22554 0.22936 0.23176 0.23439 0.23669 0.24126 0.24308 0.24571 0.24982 0.25088 0.25370 0.25696 0.25946 0.26248 0.26574 0.26627 0.27132 0.27485 0.27845 0.28154 0.28535 0.28859 0.29426 0.29470 0.29584 0.30025 0.30350 0.31489 0.31731 0.32037 0.32398 0.32770 0.32951 0.33527 0.33624 0.34318 0.35003 0.35364 0.36331 0.36575 0.36799 0.37907 0.38175 0.38936 0.39764 0.40519 0.40726 0.41248 0.42020 0.42574 0.42979 0.43481 0.43773 0.44023 0.44632 0.45435 0.45868 0.46443 0.46985 0.47601 0.47954 0.48956 0.49154 0.49274 0.50214 0.50480 0.52083 0.53037 0.53630 0.54445 0.54979 0.56571 0.56737 0.57100 0.58265 0.58693 0.58911 0.59936 0.60253 0.60591 0.60998 0.62366 0.62924 0.63159 0.63482 0.64063 0.64537 0.64702 0.65690 0.66505 0.66726 0.67523 0.67713 0.68366 0.69147 0.69405 0.69736 0.70243 0.70442 0.71326 0.71624 0.72706 0.72964 0.73390 0.74097 0.74366 0.74946 0.75398 0.76312 0.76897 0.77763 0.78418 0.79327 0.80248 0.80717 0.81198 0.81398 0.82528 0.83350 0.84365 0.84495 0.85306 0.85672 0.86105 0.86546 0.87169 0.87892 0.88508 0.89245 0.90349 0.90520 0.91234 0.92003 0.92363 0.92932 0.93088 0.93576 0.94762 0.95381 0.95918 0.96857 0.97200 0.98310 0.98895 0.99808 1.00007 1.00355 1.01125 1.02011 1.02607 1.04191 1.04967 1.05267 1.08200 1.08468 1.08990 1.10569 1.11448 1.12870 1.14617 1.15881 1.17505 1.18046 1.20098 1.20372 1.21357 1.22889 1.23663 1.24189 1.24739 1.25147 1.26385 1.26960 1.27353 1.29313 1.30581 1.32218 1.32853 1.33637 1.34298 1.34771 1.36184 1.37507 1.39201 1.40173 1.41622 1.42505 1.45603 1.45965 1.47308 1.48645 1.50318 1.51158 1.51789 1.51929 1.53107 1.54523 1.55350 1.56244 1.56840 1.57160 1.57947 1.58676 1.59575 1.59911 1.61407 1.61675 1.62469 1.63192 1.63214 1.64366 1.65710 1.67246 1.67587 1.68084 1.69381 1.69970 1.70329 1.71407 1.72292 1.72709 1.74226 1.74862 1.75291 1.76178 1.77335 1.77647 1.78489 1.79574 1.80246 1.80754 1.81600 1.82602 1.83235 1.84244 1.85673 1.86673 1.87229 1.89189 1.91204 1.91799 1.92320 1.93155 1.93567 1.95005 1.95441 1.95852 1.97392 1.98908 1.99499 2.00338 2.01829 2.02821 2.04955 2.06025 2.06274 2.08378 2.09991 2.11070 2.12291 2.14076 2.15208 2.15823 2.16994 2.19602 2.20492 2.21817 2.23783 2.24047 2.24789 2.25749 2.27610 2.27882 2.29163 2.29989 2.30755 2.31665 2.32014 2.34444 2.35922 2.37018 2.38633 2.39125 2.40035 2.40670 2.41714 2.42658 2.45834 2.46341 2.47630 2.47982 2.51604 2.52369 2.52612 2.53755 2.54770 2.55995 2.56605 2.57153 2.58376 2.59779 2.60458 2.61149 2.62016 2.62884 2.63951 2.65085 2.66165 2.67069 2.68150 2.68546 2.68742 2.70298 2.70573 2.73055 2.73928 2.74933 2.76012 2.76339 2.77436 2.78584 2.78751 2.79356 2.79948 2.81705 2.82731 2.83514 2.84371 2.85053 2.86393 2.86814 2.88871 2.90101 2.90524 2.91873 2.92233 2.93036 2.94557 2.96444 2.97213 2.98441 3.00131 3.02280 3.05934 3.07526 3.08519 3.09056 3.10041 3.12638 3.13223 3.14293 3.16504 3.19100 3.19808 3.21560 3.23070 3.23957 3.26450 3.28839 3.36760 3.39300 3.41078 3.43891 3.50009 3.51801 3.53223 3.56246 3.57696 3.66986 3.68078 3.68898 3.79285 3.80020 3.80769 3.81545 3.82175 3.83545 3.83872 3.85812 3.87442 3.87949 3.95301 3.98202 4.01373 4.06557 4.07655 4.10578 4.13880 4.15087 4.17670 4.20685 4.26862 4.29056 4.31027 4.40306 4.46316 4.63935 4.81000 4.82905 5.09468 5.19633 5.28810 5.43397 5.44122 5.51703 5.56806 5.77632 9.76803 9.82308 23.48131 23.75449 23.84518 23.86838 23.88531 23.89334 23.90305 23.93892 23.95005 23.95699 23.96534 23.98510 24.03607 24.06739 24.15595 25.82758 25.93129 26.11280 26.32934 26.58250 26.74108 35.48202 35.54276 35.67530 49.98130 50.00956 215.75865 215.82543 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 0.434172 0.379722 0.004059 0.014641 0.215574 -0.178965 -0.245406 -0.147505 0.457287 -0.464936 -0.645310 -1.017022 0.347152 -0.019217 -0.488513 -0.405360 -0.694727 -0.196142 -0.914789 -0.033058 0.490156 -0.027142 0.209925 0.198087 0.208866 0.175547 0.167479 0.234222 0.240270 0.154416 0.150263 0.191080 0.144109 0.148137 0.146224 0.198771 0.187886 0.201863 0.178183 -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 0.434172 0.379722 0.004059 0.014641 0.215574 -0.178965 -0.245406 -0.147505 0.667213 -0.057982 -0.302283 -0.542531 0.347152 0.285461 -0.488513 -0.214280 -0.256257 0.002629 -0.726902 0.168805 0.490156 0.151041 0.00000 9.47653903e-01 2.14237678e+00 -1.52711822e-01 3.74123530e+02 9.93416484e+00 3.18183445e+02 -1.17275189e+01 -4.11275947e+01 2.49956036e+02 -6.9120 -5.0640 -0.0026 -0.0024 -0.0019 6.7812 16.9549 26.7365 35.3858 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 16.1792 26.6313 35.1413 55.8989 65.2686 75.3700 88.9850 102.0944 112.0398 151.9241 167.2778 172.3608 190.9949 202.0279 247.6466 259.6920 266.4295 296.3645 330.8977 344.9782 369.8468 379.8366 400.8966 413.3120 460.0839 490.7703 506.1059 523.7464 575.5006 639.3471 664.6005 668.9692 678.6963 688.9450 711.6819 743.7161 757.7269 790.4577 819.8261 841.7947 848.1876 882.5110 884.0554 894.0195 904.3218 907.1720 910.3852 917.0465 980.8088 987.4303 1004.8901 1020.5883 1022.3601 1037.1261 1056.8569 1071.4716 1077.5153 1101.9208 1114.3791 1124.7518 1141.4941 1162.1392 1166.0520 1193.3827 1211.8393 1221.7861 1237.0797 1249.9119 1269.1011 1281.1453 1285.5057 1291.6954 1306.8998 1326.8936 1330.9168 1351.5208 1372.8375 1386.0656 1392.7707 1399.8486 1403.3279 1405.5005 1424.3700 1458.2701 1459.7425 1477.2963 1480.3437 1482.6490 1488.7995 1495.0683 1500.4596 1536.6626 1590.7230 1617.0586 3011.1190 3014.7244 3016.5550 3026.7955 3033.1511 3041.5879 3060.6325 3076.5439 3080.6053 3108.5928 3138.5498 3176.3022 3206.6992 3212.5535 3221.3431 3261.6921 3282.1997 4.8227 8.1147 7.4053 5.1168 5.0993 3.3241 1.9376 3.5648 4.4140 7.4323 6.4587 7.2220 2.6526 14.1867 2.5485 1.4397 6.1597 6.0419 7.6322 4.7837 3.3645 3.7964 8.8568 2.6229 3.5968 2.5687 7.8256 4.5753 4.4396 4.1708 3.3912 4.6267 4.8011 3.8518 5.6116 4.2425 1.1626 7.0439 4.8839 1.4818 2.3662 1.4890 1.4577 1.4960 2.1003 1.4779 5.7434 2.6034 3.0387 1.7371 1.8265 4.4299 6.2359 2.8910 2.8309 4.1681 2.6365 2.4985 2.7157 2.0765 2.1823 1.5992 2.0813 2.6102 2.6434 3.7933 1.6894 1.3685 1.2861 1.5003 2.0710 1.3091 7.1013 1.1041 2.4778 1.5444 1.1989 1.5511 1.8322 1.5353 1.2748 2.6182 1.6751 1.3323 1.0830 1.0546 1.0397 2.3979 2.4721 1.0920 1.0943 3.5117 7.6769 6.5525 1.0526 1.0427 1.0617 1.0777 1.0799 1.0949 1.1030 1.1035 1.1014 1.0636 1.0996 1.1040 1.0906 1.0937 1.0938 1.0952 1.0986 0.0007 0.0034 0.0054 0.0094 0.0128 0.0111 0.0090 0.0219 0.0326 0.1011 0.1065 0.1264 0.0570 0.3412 0.0921 0.0572 0.2576 0.3127 0.4924 0.3354 0.2712 0.3227 0.8387 0.2640 0.4486 0.3645 1.1810 0.7395 0.8663 1.0045 0.8825 1.2199 1.3030 1.0772 1.6746 1.3826 0.3933 2.5931 1.9340 0.6187 1.0030 0.6833 0.6712 0.7045 1.0120 0.7166 2.8046 1.2900 1.7223 0.9979 1.0867 2.7186 3.8402 1.8321 1.8630 2.8194 1.8035 1.7874 1.9870 1.5477 1.6753 1.2725 1.6674 2.1902 2.2872 3.3362 1.5233 1.2596 1.2204 1.4509 2.0164 1.2869 7.1462 1.1454 2.5860 1.6621 1.3313 1.7557 2.0940 1.7726 1.4792 3.0474 2.0024 1.6692 1.3596 1.3560 1.3424 3.1057 3.2283 1.4381 1.4515 4.8857 11.4453 10.0950 5.6229 5.5833 5.6919 5.8172 5.8537 5.9679 6.0875 6.1541 6.1586 6.0555 6.3821 6.5627 6.6076 6.6506 6.6874 6.8645 6.9732 0.6209 0.6768 1.0605 1.2244 0.4347 3.1130 0.2854 1.4843 2.6497 0.3413 0.6231 1.0733 0.4776 1.3739 1.6329 0.6821 1.1596 14.2929 2.8577 0.4587 1.0979 1.8724 13.2296 2.2643 13.6091 2.6745 55.7734 14.0767 10.5103 5.9344 15.4530 38.1563 20.9132 22.2337 9.4443 9.5528 9.2386 113.0233 29.7081 29.6082 54.7789 21.0391 31.9300 23.1102 15.5259 11.5763 8.1550 80.6464 84.8963 29.6033 98.3909 22.9220 75.6507 86.3869 90.1201 34.4718 24.7779 72.4379 64.8276 93.2341 12.5056 17.4672 11.4308 128.7424 49.1552 122.3929 114.1954 9.6054 5.8567 2.6441 51.6693 6.6005 8.0189 1.1868 18.7142 2.9605 5.2714 6.4837 6.4968 3.8688 2.0870 75.3787 1.1550 29.8811 5.2734 2.3342 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oldchk=/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RR/water/CONF13 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction propiconazole_RR CONF133 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 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 2140.2763702856 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 -0.0464819399 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.382164 0.000000 4.601441 6.690113 0.000000 3.089431 6.774479 2.265781 0.000000 4.480684 8.241185 2.841140 2.849824 0.000000 4.608794 9.067476 3.914783 3.183781 1.363110 0.000000 6.546318 10.277407 4.086323 4.395367 2.193336 2.261799 0.000000 3.207475 6.101240 1.419335 1.416418 2.473804 3.352462 4.306154 0.000000 5.197584 7.435327 1.456012 2.319141 3.606280 4.348884 4.357941 2.349732 0.000000 4.238337 7.085274 2.323241 1.438146 3.847328 4.244215 4.926020 2.277311 1.524842 0.000000 6.266449 7.465529 2.444060 3.649035 5.012000 5.844432 5.611946 3.530629 1.516659 2.565312 0.000000 3.424472 6.815450 2.390236 2.423090 1.452199 2.464008 3.603013 1.538787 3.504609 3.583641 4.786449 0.000000 2.780783 4.562475 2.427752 2.448042 3.826824 4.688744 5.788676 1.539602 3.344529 3.088495 4.074596 2.534071 0.000000 7.382658 8.186952 3.011067 4.797203 5.431127 6.421260 5.696606 4.370190 2.548224 3.929284 1.530697 5.338810 4.952114 0.000000 1.766704 4.011574 3.752080 3.051328 4.579525 5.177592 6.680288 2.594189 4.524582 3.883001 5.292238 3.241914 1.401521 6.294952 0.000000 4.048555 4.015360 2.723560 3.567270 4.754651 5.803719 6.536022 2.535211 3.648233 3.783824 3.877117 3.518596 1.398223 4.508445 2.388013 0.000000 8.558956 8.601544 4.412362 6.116637 6.946872 7.943232 7.184630 5.708519 3.905493 5.107815 2.542538 6.765209 6.039483 1.529382 7.326520 5.347570 0.000000 2.681951 2.719158 4.860838 4.373144 5.906328 6.543590 8.019225 3.876257 5.622903 5.014026 6.137024 4.514308 2.444031 7.095358 1.392708 2.776757 7.930808 0.000000 4.544996 2.729463 4.107087 4.752799 6.043370 7.054826 7.895827 3.836090 4.934949 4.937255 4.950716 4.718331 2.442973 5.547016 2.780598 1.390464 6.120947 2.422328 0.000000 5.744858 9.063565 2.998158 3.687723 1.344055 2.210630 1.326964 3.248652 3.618220 4.303409 4.858288 2.514024 4.652233 4.937956 5.631223 5.308736 6.447398 6.917854 6.652303 0.000000 3.984163 1.761587 4.980007 5.056697 6.512413 7.351340 8.534278 4.339699 5.771679 5.438583 5.972197 5.104789 2.800915 6.755391 2.391731 2.387942 7.383124 1.388588 1.388146 7.337200 0.000000 5.894728 10.210686 4.468704 4.071219 2.094752 1.320694 1.362921 4.275516 4.692888 4.833236 6.113977 3.493041 5.731564 6.500303 6.375846 6.719553 8.015110 7.751414 8.038779 2.099857 8.471167 0.000000 5.820936 8.470785 2.060570 2.787499 3.399536 4.004212 3.600454 2.956042 1.095135 2.166404 2.164265 3.741033 4.213161 2.777305 5.366645 4.613133 4.203943 6.555282 5.944733 3.120334 6.779102 4.051686 0.000000 4.192100 6.370396 2.842059 2.086877 4.727218 5.185018 5.974284 2.717190 2.179428 1.095539 2.662975 4.190941 2.960215 4.149002 3.606898 3.465588 5.090186 4.513600 4.401555 5.253945 4.834838 5.877358 3.056424 0.000000 4.797189 8.025634 3.240241 2.055396 4.277199 4.373632 5.015768 3.194801 2.200104 1.088198 3.148020 4.298182 4.104258 4.490714 4.749122 4.865804 5.619784 5.891733 5.988190 4.671172 6.413413 4.795976 2.406798 1.790478 0.000000 5.957312 6.514844 2.675850 3.772144 5.445217 6.332664 6.376249 3.532079 2.135632 2.770451 1.095797 4.926217 3.640111 2.167673 4.778392 3.212534 2.783506 5.426972 4.095581 5.484665 5.120098 6.788654 3.056405 2.451572 3.532520 0.000000 6.821540 8.167946 3.370676 4.107159 5.698364 6.350820 6.094927 4.315197 2.123280 2.786853 1.096899 5.601503 4.896718 2.162896 5.994353 4.799219 2.779263 6.832581 5.797594 5.531396 6.727736 6.525752 2.508532 2.829273 3.017259 1.763994 0.000000 2.727656 6.705641 3.344800 2.743081 2.066741 2.569021 4.234936 2.182971 4.353585 4.106049 5.662026 1.086146 2.783898 6.343835 2.993559 3.959577 7.745173 4.236587 4.974766 3.332764 5.066860 3.807020 4.628680 4.618385 4.740846 5.708458 6.420280 0.000000 4.076993 6.641136 2.611874 3.341609 2.077124 3.277286 3.978733 2.141979 3.966484 4.332332 5.040834 1.089543 2.747012 5.335259 3.561013 3.366696 6.696315 4.637786 4.486309 2.738387 5.003917 4.141154 4.240454 4.843866 5.152141 5.116591 5.980694 1.771013 0.000000 7.843467 9.148968 3.362422 5.043035 5.319226 6.209824 5.161615 4.738404 2.769581 4.210193 2.155044 5.520556 5.589552 1.096303 6.936573 5.335187 2.162717 7.866080 6.475990 4.612864 7.646345 6.069726 2.547888 4.656864 4.578418 3.066280 2.505241 6.557414 5.572652 0.000000 7.113323 7.718653 2.670841 4.780178 5.050940 6.194819 5.490702 4.045245 2.781634 4.203962 2.154609 4.840227 4.538252 1.095087 5.926747 3.977932 2.159598 6.691258 5.019138 4.557898 6.288092 6.352996 3.088443 4.443198 4.936442 2.511564 3.062597 5.869233 4.639314 1.756654 0.000000 4.914384 4.866063 2.298801 3.795644 4.693628 5.859353 6.206821 2.694503 3.216767 3.776664 3.221025 3.669382 2.136648 3.577650 3.367697 1.080789 4.403447 3.857535 2.136867 4.972847 3.366808 6.599118 4.123980 3.592352 4.851315 2.649693 4.238962 4.358338 3.402488 4.429638 2.953480 0.000000 8.380988 7.817945 4.579256 6.236198 7.299472 8.346549 7.823405 5.749234 4.223795 5.260082 2.804283 6.900359 5.794530 2.176524 7.006080 4.919348 1.094990 7.433796 5.480337 6.958666 6.744895 8.574631 4.759651 5.030810 5.890190 2.598235 3.138787 7.817463 6.783044 3.078196 2.520565 4.031168 0.000000 9.385740 9.280725 5.068090 6.952010 7.435634 8.486868 7.495852 6.427149 4.720903 6.037845 3.497041 7.327270 6.792627 2.180716 8.122372 6.034739 1.093878 8.716291 6.782332 6.784803 8.104444 8.461146 4.884283 6.100015 6.553367 3.788868 3.784285 8.351040 7.137572 2.508040 2.504176 5.017076 1.768511 0.000000 9.015764 9.242231 5.019320 6.444154 7.492061 8.361253 7.597783 6.262255 4.218252 5.267704 2.805843 7.399579 6.657549 2.177191 7.886450 6.077894 1.095005 8.515124 6.848617 6.998096 8.035188 8.369031 4.428488 5.223821 5.594290 3.141501 2.594818 8.352968 7.459457 2.524424 3.076012 5.218489 1.767906 1.768894 0.000000 2.786252 2.861220 5.839114 5.075318 6.619007 7.107116 8.766397 4.746291 6.549220 5.787544 7.115266 5.258132 3.420712 8.135749 2.153486 3.858160 8.967543 1.081409 3.403103 7.724186 2.153941 8.368295 7.453753 5.270067 6.568221 6.407766 7.748453 4.794381 5.443689 8.890247 7.759501 4.938936 8.457260 9.774614 9.513800 0.000000 5.626831 2.879053 4.701386 5.649173 6.835114 7.927839 8.565399 4.688393 5.478010 5.669870 5.224112 5.567045 3.419854 5.608726 3.862630 2.153185 5.940635 3.403793 1.082037 7.298559 2.154119 8.836469 6.482328 5.099928 6.721910 4.308965 6.070360 5.920642 5.213502 6.607675 5.046172 2.468094 5.173245 6.508140 6.714407 4.298895 0.000000 6.196031 8.861576 2.780505 4.113832 2.129663 3.236355 2.152715 3.389740 3.551516 4.544177 4.538765 2.834802 4.638555 4.333350 5.777222 5.014220 5.784881 6.962742 6.332713 1.077305 7.179678 3.156239 3.145554 5.394225 5.058177 5.144141 5.324225 3.806589 2.698211 4.041790 3.801617 4.501312 6.291769 6.007384 6.443390 7.856197 6.845056 0.000000 6.538701 11.121529 5.455522 4.822811 3.135169 2.099390 2.153887 5.220062 5.522729 5.531976 6.933396 4.481644 6.663627 7.361352 7.209751 7.710668 8.853005 8.590851 9.019585 3.141398 9.389317 1.078784 4.811762 6.584093 5.311664 7.649450 7.226647 4.660969 5.176173 6.856282 7.301617 7.621033 9.459007 9.305541 9.120962 9.138421 9.844414 4.169202 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:1.4117,-2.7552,1.0259;5.5283,.3336,-.5491;-1.1399,.8273,-.3262;-.9005,-.7255,1.3063;-2.4712,-1.6165,-.8984;-3.046,-2.5866,-.1324;-4.6241,-1.2053,-.9792;-.5047,-.4032,-.015;-1.686,1.4161,.8883;-1.0881,.5324,1.9776;-1.319,2.8848,.9807;-1.0305,-1.464,-.9979;1.0234,-.2576,-.1333;-1.9087,3.7331,-.1486;1.9333,-1.2335,.2954;1.5565,.9027,-.7031;-1.5369,5.2112,-.0216;3.3103,-1.0628,.175;2.9256,1.1025,-.8404;-3.4254,-.8018,-1.3805;3.7878,.1103,-.3941;-4.3319,-2.2982,-.2192;-2.7726,1.2872,.8436;-.1254,.9214,2.327;-1.755,.3688,2.8219;-.2267,2.9722,.9874;-1.6786,3.2558,1.9483;-.5743,-2.4328,-.8159;-.7811,-1.1391,-2.0075;-2.9995,3.623,-.1485;-1.5559,3.3463,-1.1105;.8756,1.6712,-1.0407;-.4505,5.3457,-.0457;-1.965,5.8016,-.8369;-1.9024,5.6287,.9224;3.9905,-1.8295,.52;3.3079,2.013,-1.2828;-3.2068,.0428,-2.0125;-5.0822,-2.8955,.2747; 0.3088720 0.1653312 0.1209030 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= 1.85D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 6.83D-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 -1817.26499293853 -1817.26499294 1 1.811345036900e+03 -8.556308071179e+03 2.787461324985e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245932240 LenY= 4245542240 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. PT2196.700S Tue Sep 7 22:10:08 2021 -101.56473 -101.56322 -19.14860 -19.14141 -14.40674 -14.34672 -14.31538 -10.30460 -10.25692 -10.25219 -10.24179 -10.22623 -10.22410 -10.22406 -10.22100 -10.20823 -10.20160 -10.19440 -10.19382 -10.16265 -10.15914 -10.15038 -9.47930 -9.47812 -7.24382 -7.24270 -7.23422 -7.23380 -7.23304 -7.23243 -1.11041 -1.08716 -1.01055 -0.91844 -0.91412 -0.88308 -0.85601 -0.83973 -0.81475 -0.78110 -0.76059 -0.74567 -0.73210 -0.68399 -0.65152 -0.63694 -0.63329 -0.61217 -0.60638 -0.59536 -0.57497 -0.54877 -0.54391 -0.51978 -0.51035 -0.49354 -0.48750 -0.47210 -0.46585 -0.45844 -0.45340 -0.44597 -0.44255 -0.43437 -0.42456 -0.42278 -0.41482 -0.40774 -0.39757 -0.39229 -0.38418 -0.38271 -0.37258 -0.36723 -0.35914 -0.34538 -0.33959 -0.33345 -0.33037 -0.32492 -0.32406 -0.32026 -0.30488 -0.29736 -0.28964 -0.27973 -0.27551 -0.27002 -0.25960 -0.04035 -0.03689 -0.01260 -0.00825 0.00418 0.01118 0.01498 0.01957 0.02061 0.02843 0.03326 0.03446 0.03583 0.03943 0.04431 0.05015 0.05219 0.05524 0.05686 0.06019 0.06538 0.06646 0.07334 0.07720 0.08130 0.08698 0.08898 0.09093 0.09200 0.09457 0.09953 0.10238 0.10629 0.10929 0.11143 0.11325 0.11637 0.12065 0.12361 0.12828 0.13172 0.13623 0.13778 0.14107 0.14401 0.14585 0.14728 0.15038 0.15597 0.16049 0.16349 0.16799 0.17262 0.17592 0.17789 0.18171 0.18418 0.18522 0.18849 0.18996 0.19133 0.19670 0.19849 0.20002 0.20620 0.20648 0.21065 0.21239 0.21462 0.21998 0.22048 0.22279 0.22363 0.22554 0.22936 0.23176 0.23439 0.23669 0.24126 0.24308 0.24571 0.24982 0.25088 0.25370 0.25696 0.25946 0.26248 0.26574 0.26627 0.27132 0.27485 0.27845 0.28154 0.28535 0.28859 0.29426 0.29470 0.29584 0.30025 0.30350 0.31489 0.31731 0.32037 0.32398 0.32770 0.32951 0.33527 0.33624 0.34318 0.35003 0.35364 0.36331 0.36575 0.36799 0.37907 0.38175 0.38936 0.39764 0.40519 0.40726 0.41248 0.42020 0.42574 0.42979 0.43481 0.43773 0.44023 0.44632 0.45435 0.45868 0.46443 0.46985 0.47601 0.47954 0.48956 0.49154 0.49274 0.50214 0.50480 0.52083 0.53037 0.53630 0.54445 0.54979 0.56571 0.56737 0.57100 0.58265 0.58693 0.58911 0.59936 0.60253 0.60591 0.60998 0.62366 0.62924 0.63159 0.63482 0.64063 0.64537 0.64702 0.65690 0.66505 0.66726 0.67523 0.67713 0.68366 0.69147 0.69405 0.69736 0.70243 0.70442 0.71326 0.71624 0.72706 0.72964 0.73390 0.74097 0.74366 0.74946 0.75398 0.76312 0.76897 0.77763 0.78418 0.79327 0.80248 0.80717 0.81198 0.81398 0.82528 0.83350 0.84365 0.84495 0.85306 0.85672 0.86105 0.86546 0.87169 0.87892 0.88508 0.89245 0.90349 0.90520 0.91234 0.92003 0.92363 0.92932 0.93088 0.93576 0.94762 0.95381 0.95918 0.96857 0.97200 0.98310 0.98895 0.99808 1.00007 1.00355 1.01125 1.02011 1.02607 1.04191 1.04967 1.05267 1.08200 1.08468 1.08990 1.10569 1.11448 1.12870 1.14617 1.15881 1.17505 1.18046 1.20098 1.20372 1.21357 1.22889 1.23663 1.24189 1.24739 1.25147 1.26385 1.26960 1.27353 1.29313 1.30581 1.32218 1.32853 1.33637 1.34298 1.34771 1.36184 1.37507 1.39201 1.40173 1.41622 1.42505 1.45603 1.45965 1.47308 1.48645 1.50318 1.51158 1.51789 1.51929 1.53107 1.54523 1.55350 1.56244 1.56840 1.57160 1.57947 1.58676 1.59575 1.59911 1.61407 1.61675 1.62469 1.63192 1.63214 1.64366 1.65710 1.67246 1.67587 1.68084 1.69381 1.69970 1.70329 1.71407 1.72292 1.72709 1.74226 1.74862 1.75291 1.76178 1.77335 1.77647 1.78489 1.79574 1.80246 1.80754 1.81600 1.82602 1.83235 1.84244 1.85673 1.86673 1.87229 1.89189 1.91204 1.91799 1.92320 1.93155 1.93567 1.95005 1.95441 1.95852 1.97392 1.98908 1.99499 2.00338 2.01829 2.02821 2.04955 2.06025 2.06274 2.08378 2.09991 2.11070 2.12291 2.14076 2.15208 2.15823 2.16994 2.19602 2.20492 2.21817 2.23783 2.24047 2.24789 2.25749 2.27610 2.27882 2.29163 2.29989 2.30755 2.31665 2.32014 2.34444 2.35922 2.37018 2.38633 2.39125 2.40035 2.40670 2.41714 2.42658 2.45834 2.46341 2.47630 2.47982 2.51604 2.52369 2.52612 2.53755 2.54770 2.55995 2.56605 2.57153 2.58376 2.59779 2.60458 2.61149 2.62016 2.62884 2.63951 2.65085 2.66165 2.67069 2.68150 2.68546 2.68742 2.70298 2.70573 2.73055 2.73928 2.74933 2.76012 2.76339 2.77436 2.78584 2.78751 2.79356 2.79948 2.81705 2.82731 2.83514 2.84371 2.85053 2.86393 2.86814 2.88871 2.90101 2.90524 2.91873 2.92233 2.93036 2.94557 2.96444 2.97213 2.98441 3.00131 3.02280 3.05934 3.07526 3.08519 3.09056 3.10041 3.12638 3.13223 3.14293 3.16504 3.19100 3.19808 3.21560 3.23070 3.23957 3.26450 3.28839 3.36760 3.39300 3.41078 3.43891 3.50009 3.51801 3.53223 3.56246 3.57696 3.66986 3.68078 3.68898 3.79285 3.80020 3.80769 3.81545 3.82175 3.83545 3.83872 3.85812 3.87442 3.87949 3.95301 3.98202 4.01373 4.06557 4.07655 4.10578 4.13880 4.15087 4.17670 4.20685 4.26862 4.29056 4.31027 4.40306 4.46316 4.63935 4.81000 4.82905 5.09468 5.19633 5.28810 5.43397 5.44122 5.51703 5.56806 5.77632 9.76803 9.82308 23.48131 23.75449 23.84518 23.86838 23.88531 23.89334 23.90305 23.93892 23.95005 23.95699 23.96534 23.98510 24.03607 24.06739 24.15595 25.82758 25.93129 26.11280 26.32934 26.58250 26.74108 35.48202 35.54276 35.67530 49.98130 50.00956 215.75865 215.82543 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 0.434172 0.379722 0.004059 0.014641 0.215574 -0.178965 -0.245406 -0.147505 0.457287 -0.464936 -0.645310 -1.017022 0.347152 -0.019217 -0.488513 -0.405360 -0.694727 -0.196142 -0.914789 -0.033058 0.490156 -0.027142 0.209925 0.198087 0.208866 0.175547 0.167479 0.234222 0.240270 0.154416 0.150263 0.191080 0.144109 0.148137 0.146224 0.198771 0.187886 0.201863 0.178183 -0.00000 2.4087 5.4454 -0.3882 5.9670 -171.4535 -146.1513 -138.7306 -8.7205 -6.4532 4.5280 -19.3417 5.9605 13.3812 -8.7205 -6.4532 4.5280 73.1302 22.1007 8.8596 9.9642 9.4181 51.0970 -9.4209 9.8351 -2.5533 -4.0474 -7999.8309 -4034.8071 -790.5982 -60.6670 -220.3289 -24.9020 -19.3083 -18.4182 3.0667 -1758.9570 -1355.7492 -783.6840 -80.9688 -35.4607 -20.2758 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ22 PAULAPLA 2021-09-07T00:00:00.000 0 Wavefunction propiconazole_RR CONF133 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1817.2649929 RMSD=2.702e-09 Dipole=-1.9418873,-1.3023635,0.2099251 Quadrupole=6.8989811,-14.5888235,7.6898424,-4.2718812,3.9063619,-6.7672775 PG=C01 [X(C15H17Cl2N3O2)] 0 2.7395007834 -0.7559821504 -1.4354876609 0 0.5103817275 -5.4908462012 -0.1785956975 0 -1.0203186712 0.9784362412 0.5717023675 0 0.3612218106 1.2029866306 -1.210063116 0 1.2387607392 2.6174079175 1.103123915 0 2.0189059572 3.4351510793 0.3410621123 0 0.5140984746 4.6454674386 1.5185275355 0 0.2510374349 0.599937486 0.0668206826 0 -1.8161307579 1.5639057598 -0.4978211609 0 -0.9768718628 1.259692146 -1.7340422781 0 -3.2123906644 0.9718033282 -0.5091340386 0 1.3206557707 1.1702154666 1.0147467717 0 0.3551108954 -0.9339240725 -0.0157080415 0 -4.011266772 1.2690080255 0.7622821048 0 1.4056057828 -1.6091865917 -0.6519008636 0 -0.6398344151 -1.7184131506 0.575636511 0 -5.4198295199 0.6749415335 0.7170737352 0 1.4621428387 -2.999567594 -0.7091649984 0 -0.611208412 -3.1080907378 0.5386765982 0 0.345758189 3.3562142529 1.783708768 0 0.4459898578 -3.7317887635 -0.1096145801 0 1.5483414004 4.6346350709 0.6309593772 0 -1.8510621676 2.6429943902 -0.3143343043 0 -1.2500393203 0.295932146 -2.1776098241 0 -1.0114613939 2.0429686376 -2.4886657827 0 -3.1317092148 -0.1106071078 -0.6596340195 0 -3.7385536203 1.3806486782 -1.3804460175 0 2.3217893919 0.9074112122 0.6855375645 0 1.1510809468 0.7482821506 2.0048583634 0 -4.0702258429 2.3545396078 0.903796243 0 -3.4712497003 0.8701601852 1.6274516984 0 -1.4615464373 -1.2215364208 1.0716278162 0 -5.3828406079 -0.4133511465 0.6019441024 0 -5.9752913624 0.8954734005 1.6332594945 0 -5.989889239 1.0789742568 -0.1260303643 0 2.2811186768 -3.4951879639 -1.2122400197 0 -1.3979758728 -3.6878595627 1.0030792701 0 -0.3804398853 2.9242507941 2.4520126767 0 1.965517636 5.5287553428 0.194738985 Gaussian 16 7-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 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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:2.7395,-.756,-1.4355;.5104,-5.4908,-.1786;-1.0203,.9784,.5717;.3612,1.203,-1.2101;1.2388,2.6174,1.1031;2.0189,3.4352,.3411;.5141,4.6455,1.5185;.251,.5999,.0668;-1.8161,1.5639,-.4978;-.9769,1.2597,-1.734;-3.2124,.9718,-.5091;1.3207,1.1702,1.0147;.3551,-.9339,-.0157;-4.0113,1.269,.7623;1.4056,-1.6092,-.6519;-.6398,-1.7184,.5756;-5.4198,.6749,.7171;1.4621,-2.9996,-.7092;-.6112,-3.1081,.5387;.3458,3.3562,1.7837;.446,-3.7318,-.1096;1.5483,4.6346,.631;-1.8511,2.643,-.3143;-1.25,.2959,-2.1776;-1.0115,2.043,-2.4887;-3.1317,-.1106,-.6596;-3.7386,1.3806,-1.3804;2.3218,.9074,.6855;1.1511,.7483,2.0049;-4.0702,2.3545,.9038;-3.4712,.8702,1.6275;-1.4615,-1.2215,1.0716;-5.3828,-.4134,.6019;-5.9753,.8955,1.6333;-5.9899,1.079,-.126;2.2811,-3.4952,-1.2122;-1.398,-3.6879,1.0031;-.3804,2.9243,2.452;1.9655,5.5288,.1947; oldchk=/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RR/water/CONF13 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum propiconazole_RR CONF133 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 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 2140.2763702856 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 -0.0464819399 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.382164 0.000000 4.601441 6.690113 0.000000 3.089431 6.774479 2.265781 0.000000 4.480684 8.241185 2.841140 2.849824 0.000000 4.608794 9.067476 3.914783 3.183781 1.363110 0.000000 6.546318 10.277407 4.086323 4.395367 2.193336 2.261799 0.000000 3.207475 6.101240 1.419335 1.416418 2.473804 3.352462 4.306154 0.000000 5.197584 7.435327 1.456012 2.319141 3.606280 4.348884 4.357941 2.349732 0.000000 4.238337 7.085274 2.323241 1.438146 3.847328 4.244215 4.926020 2.277311 1.524842 0.000000 6.266449 7.465529 2.444060 3.649035 5.012000 5.844432 5.611946 3.530629 1.516659 2.565312 0.000000 3.424472 6.815450 2.390236 2.423090 1.452199 2.464008 3.603013 1.538787 3.504609 3.583641 4.786449 0.000000 2.780783 4.562475 2.427752 2.448042 3.826824 4.688744 5.788676 1.539602 3.344529 3.088495 4.074596 2.534071 0.000000 7.382658 8.186952 3.011067 4.797203 5.431127 6.421260 5.696606 4.370190 2.548224 3.929284 1.530697 5.338810 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6.512413 7.351340 8.534278 4.339699 5.771679 5.438583 5.972197 5.104789 2.800915 6.755391 2.391731 2.387942 7.383124 1.388588 1.388146 7.337200 0.000000 5.894728 10.210686 4.468704 4.071219 2.094752 1.320694 1.362921 4.275516 4.692888 4.833236 6.113977 3.493041 5.731564 6.500303 6.375846 6.719553 8.015110 7.751414 8.038779 2.099857 8.471167 0.000000 5.820936 8.470785 2.060570 2.787499 3.399536 4.004212 3.600454 2.956042 1.095135 2.166404 2.164265 3.741033 4.213161 2.777305 5.366645 4.613133 4.203943 6.555282 5.944733 3.120334 6.779102 4.051686 0.000000 4.192100 6.370396 2.842059 2.086877 4.727218 5.185018 5.974284 2.717190 2.179428 1.095539 2.662975 4.190941 2.960215 4.149002 3.606898 3.465588 5.090186 4.513600 4.401555 5.253945 4.834838 5.877358 3.056424 0.000000 4.797189 8.025634 3.240241 2.055396 4.277199 4.373632 5.015768 3.194801 2.200104 1.088198 3.148020 4.298182 4.104258 4.490714 4.749122 4.865804 5.619784 5.891733 5.988190 4.671172 6.413413 4.795976 2.406798 1.790478 0.000000 5.957312 6.514844 2.675850 3.772144 5.445217 6.332664 6.376249 3.532079 2.135632 2.770451 1.095797 4.926217 3.640111 2.167673 4.778392 3.212534 2.783506 5.426972 4.095581 5.484665 5.120098 6.788654 3.056405 2.451572 3.532520 0.000000 6.821540 8.167946 3.370676 4.107159 5.698364 6.350820 6.094927 4.315197 2.123280 2.786853 1.096899 5.601503 4.896718 2.162896 5.994353 4.799219 2.779263 6.832581 5.797594 5.531396 6.727736 6.525752 2.508532 2.829273 3.017259 1.763994 0.000000 2.727656 6.705641 3.344800 2.743081 2.066741 2.569021 4.234936 2.182971 4.353585 4.106049 5.662026 1.086146 2.783898 6.343835 2.993559 3.959577 7.745173 4.236587 4.974766 3.332764 5.066860 3.807020 4.628680 4.618385 4.740846 5.708458 6.420280 0.000000 4.076993 6.641136 2.611874 3.341609 2.077124 3.277286 3.978733 2.141979 3.966484 4.332332 5.040834 1.089543 2.747012 5.335259 3.561013 3.366696 6.696315 4.637786 4.486309 2.738387 5.003917 4.141154 4.240454 4.843866 5.152141 5.116591 5.980694 1.771013 0.000000 7.843467 9.148968 3.362422 5.043035 5.319226 6.209824 5.161615 4.738404 2.769581 4.210193 2.155044 5.520556 5.589552 1.096303 6.936573 5.335187 2.162717 7.866080 6.475990 4.612864 7.646345 6.069726 2.547888 4.656864 4.578418 3.066280 2.505241 6.557414 5.572652 0.000000 7.113323 7.718653 2.670841 4.780178 5.050940 6.194819 5.490702 4.045245 2.781634 4.203962 2.154609 4.840227 4.538252 1.095087 5.926747 3.977932 2.159598 6.691258 5.019138 4.557898 6.288092 6.352996 3.088443 4.443198 4.936442 2.511564 3.062597 5.869233 4.639314 1.756654 0.000000 4.914384 4.866063 2.298801 3.795644 4.693628 5.859353 6.206821 2.694503 3.216767 3.776664 3.221025 3.669382 2.136648 3.577650 3.367697 1.080789 4.403447 3.857535 2.136867 4.972847 3.366808 6.599118 4.123980 3.592352 4.851315 2.649693 4.238962 4.358338 3.402488 4.429638 2.953480 0.000000 8.380988 7.817945 4.579256 6.236198 7.299472 8.346549 7.823405 5.749234 4.223795 5.260082 2.804283 6.900359 5.794530 2.176524 7.006080 4.919348 1.094990 7.433796 5.480337 6.958666 6.744895 8.574631 4.759651 5.030810 5.890190 2.598235 3.138787 7.817463 6.783044 3.078196 2.520565 4.031168 0.000000 9.385740 9.280725 5.068090 6.952010 7.435634 8.486868 7.495852 6.427149 4.720903 6.037845 3.497041 7.327270 6.792627 2.180716 8.122372 6.034739 1.093878 8.716291 6.782332 6.784803 8.104444 8.461146 4.884283 6.100015 6.553367 3.788868 3.784285 8.351040 7.137572 2.508040 2.504176 5.017076 1.768511 0.000000 9.015764 9.242231 5.019320 6.444154 7.492061 8.361253 7.597783 6.262255 4.218252 5.267704 2.805843 7.399579 6.657549 2.177191 7.886450 6.077894 1.095005 8.515124 6.848617 6.998096 8.035188 8.369031 4.428488 5.223821 5.594290 3.141501 2.594818 8.352968 7.459457 2.524424 3.076012 5.218489 1.767906 1.768894 0.000000 2.786252 2.861220 5.839114 5.075318 6.619007 7.107116 8.766397 4.746291 6.549220 5.787544 7.115266 5.258132 3.420712 8.135749 2.153486 3.858160 8.967543 1.081409 3.403103 7.724186 2.153941 8.368295 7.453753 5.270067 6.568221 6.407766 7.748453 4.794381 5.443689 8.890247 7.759501 4.938936 8.457260 9.774614 9.513800 0.000000 5.626831 2.879053 4.701386 5.649173 6.835114 7.927839 8.565399 4.688393 5.478010 5.669870 5.224112 5.567045 3.419854 5.608726 3.862630 2.153185 5.940635 3.403793 1.082037 7.298559 2.154119 8.836469 6.482328 5.099928 6.721910 4.308965 6.070360 5.920642 5.213502 6.607675 5.046172 2.468094 5.173245 6.508140 6.714407 4.298895 0.000000 6.196031 8.861576 2.780505 4.113832 2.129663 3.236355 2.152715 3.389740 3.551516 4.544177 4.538765 2.834802 4.638555 4.333350 5.777222 5.014220 5.784881 6.962742 6.332713 1.077305 7.179678 3.156239 3.145554 5.394225 5.058177 5.144141 5.324225 3.806589 2.698211 4.041790 3.801617 4.501312 6.291769 6.007384 6.443390 7.856197 6.845056 0.000000 6.538701 11.121529 5.455522 4.822811 3.135169 2.099390 2.153887 5.220062 5.522729 5.531976 6.933396 4.481644 6.663627 7.361352 7.209751 7.710668 8.853005 8.590851 9.019585 3.141398 9.389317 1.078784 4.811762 6.584093 5.311664 7.649450 7.226647 4.660969 5.176173 6.856282 7.301617 7.621033 9.459007 9.305541 9.120962 9.138421 9.844414 4.169202 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:1.4117,-2.7552,1.0259;5.5283,.3336,-.5491;-1.1399,.8273,-.3262;-.9005,-.7255,1.3063;-2.4712,-1.6165,-.8984;-3.046,-2.5866,-.1324;-4.6241,-1.2053,-.9792;-.5047,-.4032,-.015;-1.686,1.4161,.8883;-1.0881,.5324,1.9776;-1.319,2.8848,.9807;-1.0305,-1.464,-.9979;1.0234,-.2576,-.1333;-1.9087,3.7331,-.1486;1.9333,-1.2335,.2954;1.5565,.9027,-.7031;-1.5369,5.2112,-.0216;3.3103,-1.0628,.175;2.9256,1.1025,-.8404;-3.4254,-.8018,-1.3805;3.7878,.1103,-.3941;-4.3319,-2.2982,-.2192;-2.7726,1.2872,.8436;-.1254,.9214,2.327;-1.755,.3688,2.8219;-.2267,2.9722,.9874;-1.6786,3.2558,1.9483;-.5743,-2.4328,-.8159;-.7811,-1.1391,-2.0075;-2.9995,3.623,-.1485;-1.5559,3.3463,-1.1105;.8756,1.6712,-1.0407;-.4505,5.3457,-.0457;-1.965,5.8016,-.8369;-1.9024,5.6287,.9224;3.9905,-1.8295,.52;3.3079,2.013,-1.2828;-3.2068,.0428,-2.0125;-5.0822,-2.8955,.2747; 0.3088720 0.1653312 0.1209030 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= 1.85D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 6.83D-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 -1817.26499293853 -1817.26499294 1 1.811345036900e+03 -8.556308071179e+03 2.787461324985e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245932240 LenY= 4245542240 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 5.0232 246.82 0.0027 0.000 88 90 -0.42647 88 91 0.10302 89 90 0.15373 89 91 0.52258 -1817.08039445 2 Singlet-A 5.4996 225.44 0.1616 0.000 87 90 0.11558 88 91 0.27633 89 90 0.60498 89 91 -0.14435 3 Singlet-A 5.6245 220.44 0.0043 0.000 85 90 -0.14602 86 90 -0.39655 87 90 0.51846 88 90 -0.13721 88 91 -0.12950 4 Singlet-A 5.7533 215.50 0.0303 0.000 85 91 -0.13266 86 91 -0.38930 87 91 0.52720 88 91 -0.15871 5 Singlet-A 5.7769 214.62 0.0016 0.000 89 92 0.50804 89 93 0.46577 6 Singlet-A 5.8296 212.68 0.0072 0.000 85 90 -0.31377 86 90 0.51786 87 90 0.32941 88 90 0.11307 7 Singlet-A 5.9769 207.44 0.0275 0.000 85 91 -0.23043 86 91 0.51811 87 91 0.33046 88 90 0.12450 88 91 0.11106 89 91 0.13581 8 Singlet-A 6.0112 206.26 0.3073 0.000 85 90 0.46349 87 90 0.22343 87 91 -0.16470 88 90 0.27943 88 91 -0.20177 89 91 0.21598 9 Singlet-A 6.0317 205.55 0.0085 0.000 88 92 0.48619 88 93 0.44504 10 Singlet-A 6.0831 203.82 0.2101 0.000 85 90 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0.43773 0.44023 0.44632 0.45435 0.45868 0.46443 0.46985 0.47601 0.47954 0.48956 0.49154 0.49274 0.50214 0.50480 0.52083 0.53037 0.53630 0.54445 0.54979 0.56571 0.56737 0.57100 0.58265 0.58693 0.58911 0.59936 0.60253 0.60591 0.60998 0.62366 0.62924 0.63159 0.63482 0.64063 0.64537 0.64702 0.65690 0.66505 0.66726 0.67523 0.67713 0.68366 0.69147 0.69405 0.69736 0.70243 0.70442 0.71326 0.71624 0.72706 0.72964 0.73390 0.74097 0.74366 0.74946 0.75398 0.76312 0.76897 0.77763 0.78418 0.79327 0.80248 0.80717 0.81198 0.81398 0.82528 0.83350 0.84365 0.84495 0.85306 0.85672 0.86105 0.86546 0.87169 0.87892 0.88508 0.89245 0.90349 0.90520 0.91234 0.92003 0.92363 0.92932 0.93088 0.93576 0.94762 0.95381 0.95918 0.96857 0.97200 0.98310 0.98895 0.99808 1.00007 1.00355 1.01125 1.02011 1.02607 1.04191 1.04967 1.05267 1.08200 1.08468 1.08990 1.10569 1.11448 1.12870 1.14617 1.15881 1.17505 1.18046 1.20098 1.20372 1.21357 1.22889 1.23663 1.24189 1.24739 1.25147 1.26385 1.26960 1.27353 1.29313 1.30581 1.32218 1.32853 1.33637 1.34298 1.34771 1.36184 1.37507 1.39201 1.40173 1.41622 1.42505 1.45603 1.45965 1.47308 1.48645 1.50318 1.51158 1.51789 1.51929 1.53107 1.54523 1.55350 1.56244 1.56840 1.57160 1.57947 1.58676 1.59575 1.59911 1.61407 1.61675 1.62469 1.63192 1.63214 1.64366 1.65710 1.67246 1.67587 1.68084 1.69381 1.69970 1.70329 1.71407 1.72292 1.72709 1.74226 1.74862 1.75291 1.76178 1.77335 1.77647 1.78489 1.79574 1.80246 1.80754 1.81600 1.82602 1.83235 1.84244 1.85673 1.86673 1.87229 1.89189 1.91204 1.91799 1.92320 1.93155 1.93567 1.95005 1.95441 1.95852 1.97392 1.98908 1.99499 2.00338 2.01829 2.02821 2.04955 2.06025 2.06274 2.08378 2.09991 2.11070 2.12291 2.14076 2.15208 2.15823 2.16994 2.19602 2.20492 2.21817 2.23783 2.24047 2.24789 2.25749 2.27610 2.27882 2.29163 2.29989 2.30755 2.31665 2.32014 2.34444 2.35922 2.37018 2.38633 2.39125 2.40035 2.40670 2.41714 2.42658 2.45834 2.46341 2.47630 2.47982 2.51604 2.52369 2.52612 2.53755 2.54770 2.55995 2.56605 2.57153 2.58376 2.59779 2.60458 2.61149 2.62016 2.62884 2.63951 2.65085 2.66165 2.67069 2.68150 2.68546 2.68742 2.70298 2.70573 2.73055 2.73928 2.74933 2.76012 2.76339 2.77436 2.78584 2.78751 2.79356 2.79948 2.81705 2.82731 2.83514 2.84371 2.85053 2.86393 2.86814 2.88871 2.90101 2.90524 2.91873 2.92233 2.93036 2.94557 2.96444 2.97213 2.98441 3.00131 3.02280 3.05934 3.07526 3.08519 3.09056 3.10041 3.12638 3.13223 3.14293 3.16504 3.19100 3.19808 3.21560 3.23070 3.23957 3.26450 3.28839 3.36760 3.39300 3.41078 3.43891 3.50009 3.51801 3.53223 3.56246 3.57696 3.66986 3.68078 3.68898 3.79285 3.80020 3.80769 3.81545 3.82175 3.83545 3.83872 3.85812 3.87442 3.87949 3.95301 3.98202 4.01373 4.06557 4.07655 4.10578 4.13880 4.15087 4.17670 4.20685 4.26862 4.29056 4.31027 4.40306 4.46316 4.63935 4.81000 4.82905 5.09468 5.19633 5.28810 5.43397 5.44122 5.51703 5.56806 5.77632 9.76803 9.82308 23.48131 23.75449 23.84518 23.86838 23.88531 23.89334 23.90305 23.93892 23.95005 23.95699 23.96534 23.98510 24.03607 24.06739 24.15595 25.82758 25.93129 26.11280 26.32934 26.58250 26.74108 35.48202 35.54276 35.67530 49.98130 50.00956 215.75865 215.82543 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 0.434172 0.379722 0.004059 0.014641 0.215574 -0.178965 -0.245406 -0.147505 0.457287 -0.464936 -0.645310 -1.017022 0.347152 -0.019217 -0.488513 -0.405360 -0.694727 -0.196142 -0.914789 -0.033058 0.490156 -0.027142 0.209925 0.198087 0.208866 0.175547 0.167479 0.234222 0.240270 0.154416 0.150263 0.191080 0.144109 0.148137 0.146224 0.198771 0.187886 0.201863 0.178183 -0.00000 2.4087 5.4454 -0.3882 5.9670 -171.4535 -146.1513 -138.7306 -8.7205 -6.4532 4.5280 -19.3417 5.9605 13.3812 -8.7205 -6.4532 4.5280 73.1302 22.1007 8.8596 9.9642 9.4181 51.0970 -9.4209 9.8351 -2.5533 -4.0474 -7999.8309 -4034.8071 -790.5982 -60.6670 -220.3289 -24.9020 -19.3083 -18.4182 3.0667 -1758.9570 -1355.7492 -783.6840 -80.9688 -35.4607 -20.2758 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ22 PAULAPLA 2021-09-07T00:00:00.000 0 Electronic spectrum propiconazole_RR CONF133 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1817.2649929 RMSD=1.881e-09 PG=C01 [X(C15H17Cl2N3O2)] 0 2.7395007834 -0.7559821504 -1.4354876609 0 0.5103817275 -5.4908462012 -0.1785956975 0 -1.0203186712 0.9784362412 0.5717023675 0 0.3612218106 1.2029866306 -1.210063116 0 1.2387607392 2.6174079175 1.103123915 0 2.0189059572 3.4351510793 0.3410621123 0 0.5140984746 4.6454674386 1.5185275355 0 0.2510374349 0.599937486 0.0668206826 0 -1.8161307579 1.5639057598 -0.4978211609 0 -0.9768718628 1.259692146 -1.7340422781 0 -3.2123906644 0.9718033282 -0.5091340386 0 1.3206557707 1.1702154666 1.0147467717 0 0.3551108954 -0.9339240725 -0.0157080415 0 -4.011266772 1.2690080255 0.7622821048 0 1.4056057828 -1.6091865917 -0.6519008636 0 -0.6398344151 -1.7184131506 0.575636511 0 -5.4198295199 0.6749415335 0.7170737352 0 1.4621428387 -2.999567594 -0.7091649984 0 -0.611208412 -3.1080907378 0.5386765982 0 0.345758189 3.3562142529 1.783708768 0 0.4459898578 -3.7317887635 -0.1096145801 0 1.5483414004 4.6346350709 0.6309593772 0 -1.8510621676 2.6429943902 -0.3143343043 0 -1.2500393203 0.295932146 -2.1776098241 0 -1.0114613939 2.0429686376 -2.4886657827 0 -3.1317092148 -0.1106071078 -0.6596340195 0 -3.7385536203 1.3806486782 -1.3804460175 0 2.3217893919 0.9074112122 0.6855375645 0 1.1510809468 0.7482821506 2.0048583634 0 -4.0702258429 2.3545396078 0.903796243 0 -3.4712497003 0.8701601852 1.6274516984 0 -1.4615464373 -1.2215364208 1.0716278162 0 -5.3828406079 -0.4133511465 0.6019441024 0 -5.9752913624 0.8954734005 1.6332594945 0 -5.989889239 1.0789742568 -0.1260303643 0 2.2811186768 -3.4951879639 -1.2122400197 0 -1.3979758728 -3.6878595627 1.0030792701 0 -0.3804398853 2.9242507941 2.4520126767 0 1.965517636 5.5287553428 0.194738985 Gaussian 16 7-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 scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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:2.7395,-.756,-1.4355;.5104,-5.4908,-.1786;-1.0203,.9784,.5717;.3612,1.203,-1.2101;1.2388,2.6174,1.1031;2.0189,3.4352,.3411;.5141,4.6455,1.5185;.251,.5999,.0668;-1.8161,1.5639,-.4978;-.9769,1.2597,-1.734;-3.2124,.9718,-.5091;1.3207,1.1702,1.0147;.3551,-.9339,-.0157;-4.0113,1.269,.7623;1.4056,-1.6092,-.6519;-.6398,-1.7184,.5756;-5.4198,.6749,.7171;1.4621,-2.9996,-.7092;-.6112,-3.1081,.5387;.3458,3.3562,1.7837;.446,-3.7318,-.1096;1.5483,4.6346,.631;-1.8511,2.643,-.3143;-1.25,.2959,-2.1776;-1.0115,2.043,-2.4887;-3.1317,-.1106,-.6596;-3.7386,1.3806,-1.3804;2.3218,.9074,.6855;1.1511,.7483,2.0049;-4.0702,2.3545,.9038;-3.4712,.8702,1.6275;-1.4615,-1.2215,1.0716;-5.3828,-.4134,.6019;-5.9753,.8955,1.6333;-5.9899,1.079,-.126;2.2811,-3.4952,-1.2122;-1.398,-3.6879,1.0031;-.3804,2.9243,2.452;1.9655,5.5288,.1947; oldchk=/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RR/water/CONF13 #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point propiconazole_RR CONF133 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 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 2140.2763702856 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 -0.0464819399 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.382164 0.000000 4.601441 6.690113 0.000000 3.089431 6.774479 2.265781 0.000000 4.480684 8.241185 2.841140 2.849824 0.000000 4.608794 9.067476 3.914783 3.183781 1.363110 0.000000 6.546318 10.277407 4.086323 4.395367 2.193336 2.261799 0.000000 3.207475 6.101240 1.419335 1.416418 2.473804 3.352462 4.306154 0.000000 5.197584 7.435327 1.456012 2.319141 3.606280 4.348884 4.357941 2.349732 0.000000 4.238337 7.085274 2.323241 1.438146 3.847328 4.244215 4.926020 2.277311 1.524842 0.000000 6.266449 7.465529 2.444060 3.649035 5.012000 5.844432 5.611946 3.530629 1.516659 2.565312 0.000000 3.424472 6.815450 2.390236 2.423090 1.452199 2.464008 3.603013 1.538787 3.504609 3.583641 4.786449 0.000000 2.780783 4.562475 2.427752 2.448042 3.826824 4.688744 5.788676 1.539602 3.344529 3.088495 4.074596 2.534071 0.000000 7.382658 8.186952 3.011067 4.797203 5.431127 6.421260 5.696606 4.370190 2.548224 3.929284 1.530697 5.338810 4.952114 0.000000 1.766704 4.011574 3.752080 3.051328 4.579525 5.177592 6.680288 2.594189 4.524582 3.883001 5.292238 3.241914 1.401521 6.294952 0.000000 4.048555 4.015360 2.723560 3.567270 4.754651 5.803719 6.536022 2.535211 3.648233 3.783824 3.877117 3.518596 1.398223 4.508445 2.388013 0.000000 8.558956 8.601544 4.412362 6.116637 6.946872 7.943232 7.184630 5.708519 3.905493 5.107815 2.542538 6.765209 6.039483 1.529382 7.326520 5.347570 0.000000 2.681951 2.719158 4.860838 4.373144 5.906328 6.543590 8.019225 3.876257 5.622903 5.014026 6.137024 4.514308 2.444031 7.095358 1.392708 2.776757 7.930808 0.000000 4.544996 2.729463 4.107087 4.752799 6.043370 7.054826 7.895827 3.836090 4.934949 4.937255 4.950716 4.718331 2.442973 5.547016 2.780598 1.390464 6.120947 2.422328 0.000000 5.744858 9.063565 2.998158 3.687723 1.344055 2.210630 1.326964 3.248652 3.618220 4.303409 4.858288 2.514024 4.652233 4.937956 5.631223 5.308736 6.447398 6.917854 6.652303 0.000000 3.984163 1.761587 4.980007 5.056697 6.512413 7.351340 8.534278 4.339699 5.771679 5.438583 5.972197 5.104789 2.800915 6.755391 2.391731 2.387942 7.383124 1.388588 1.388146 7.337200 0.000000 5.894728 10.210686 4.468704 4.071219 2.094752 1.320694 1.362921 4.275516 4.692888 4.833236 6.113977 3.493041 5.731564 6.500303 6.375846 6.719553 8.015110 7.751414 8.038779 2.099857 8.471167 0.000000 5.820936 8.470785 2.060570 2.787499 3.399536 4.004212 3.600454 2.956042 1.095135 2.166404 2.164265 3.741033 4.213161 2.777305 5.366645 4.613133 4.203943 6.555282 5.944733 3.120334 6.779102 4.051686 0.000000 4.192100 6.370396 2.842059 2.086877 4.727218 5.185018 5.974284 2.717190 2.179428 1.095539 2.662975 4.190941 2.960215 4.149002 3.606898 3.465588 5.090186 4.513600 4.401555 5.253945 4.834838 5.877358 3.056424 0.000000 4.797189 8.025634 3.240241 2.055396 4.277199 4.373632 5.015768 3.194801 2.200104 1.088198 3.148020 4.298182 4.104258 4.490714 4.749122 4.865804 5.619784 5.891733 5.988190 4.671172 6.413413 4.795976 2.406798 1.790478 0.000000 5.957312 6.514844 2.675850 3.772144 5.445217 6.332664 6.376249 3.532079 2.135632 2.770451 1.095797 4.926217 3.640111 2.167673 4.778392 3.212534 2.783506 5.426972 4.095581 5.484665 5.120098 6.788654 3.056405 2.451572 3.532520 0.000000 6.821540 8.167946 3.370676 4.107159 5.698364 6.350820 6.094927 4.315197 2.123280 2.786853 1.096899 5.601503 4.896718 2.162896 5.994353 4.799219 2.779263 6.832581 5.797594 5.531396 6.727736 6.525752 2.508532 2.829273 3.017259 1.763994 0.000000 2.727656 6.705641 3.344800 2.743081 2.066741 2.569021 4.234936 2.182971 4.353585 4.106049 5.662026 1.086146 2.783898 6.343835 2.993559 3.959577 7.745173 4.236587 4.974766 3.332764 5.066860 3.807020 4.628680 4.618385 4.740846 5.708458 6.420280 0.000000 4.076993 6.641136 2.611874 3.341609 2.077124 3.277286 3.978733 2.141979 3.966484 4.332332 5.040834 1.089543 2.747012 5.335259 3.561013 3.366696 6.696315 4.637786 4.486309 2.738387 5.003917 4.141154 4.240454 4.843866 5.152141 5.116591 5.980694 1.771013 0.000000 7.843467 9.148968 3.362422 5.043035 5.319226 6.209824 5.161615 4.738404 2.769581 4.210193 2.155044 5.520556 5.589552 1.096303 6.936573 5.335187 2.162717 7.866080 6.475990 4.612864 7.646345 6.069726 2.547888 4.656864 4.578418 3.066280 2.505241 6.557414 5.572652 0.000000 7.113323 7.718653 2.670841 4.780178 5.050940 6.194819 5.490702 4.045245 2.781634 4.203962 2.154609 4.840227 4.538252 1.095087 5.926747 3.977932 2.159598 6.691258 5.019138 4.557898 6.288092 6.352996 3.088443 4.443198 4.936442 2.511564 3.062597 5.869233 4.639314 1.756654 0.000000 4.914384 4.866063 2.298801 3.795644 4.693628 5.859353 6.206821 2.694503 3.216767 3.776664 3.221025 3.669382 2.136648 3.577650 3.367697 1.080789 4.403447 3.857535 2.136867 4.972847 3.366808 6.599118 4.123980 3.592352 4.851315 2.649693 4.238962 4.358338 3.402488 4.429638 2.953480 0.000000 8.380988 7.817945 4.579256 6.236198 7.299472 8.346549 7.823405 5.749234 4.223795 5.260082 2.804283 6.900359 5.794530 2.176524 7.006080 4.919348 1.094990 7.433796 5.480337 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5.443689 8.890247 7.759501 4.938936 8.457260 9.774614 9.513800 0.000000 5.626831 2.879053 4.701386 5.649173 6.835114 7.927839 8.565399 4.688393 5.478010 5.669870 5.224112 5.567045 3.419854 5.608726 3.862630 2.153185 5.940635 3.403793 1.082037 7.298559 2.154119 8.836469 6.482328 5.099928 6.721910 4.308965 6.070360 5.920642 5.213502 6.607675 5.046172 2.468094 5.173245 6.508140 6.714407 4.298895 0.000000 6.196031 8.861576 2.780505 4.113832 2.129663 3.236355 2.152715 3.389740 3.551516 4.544177 4.538765 2.834802 4.638555 4.333350 5.777222 5.014220 5.784881 6.962742 6.332713 1.077305 7.179678 3.156239 3.145554 5.394225 5.058177 5.144141 5.324225 3.806589 2.698211 4.041790 3.801617 4.501312 6.291769 6.007384 6.443390 7.856197 6.845056 0.000000 6.538701 11.121529 5.455522 4.822811 3.135169 2.099390 2.153887 5.220062 5.522729 5.531976 6.933396 4.481644 6.663627 7.361352 7.209751 7.710668 8.853005 8.590851 9.019585 3.141398 9.389317 1.078784 4.811762 6.584093 5.311664 7.649450 7.226647 4.660969 5.176173 6.856282 7.301617 7.621033 9.459007 9.305541 9.120962 9.138421 9.844414 4.169202 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:1.4117,-2.7552,1.0259;5.5283,.3336,-.5491;-1.1399,.8273,-.3262;-.9005,-.7255,1.3063;-2.4712,-1.6165,-.8984;-3.046,-2.5866,-.1324;-4.6241,-1.2053,-.9792;-.5047,-.4032,-.015;-1.686,1.4161,.8883;-1.0881,.5324,1.9776;-1.319,2.8848,.9807;-1.0305,-1.464,-.9979;1.0234,-.2576,-.1333;-1.9087,3.7331,-.1486;1.9333,-1.2335,.2954;1.5565,.9027,-.7031;-1.5369,5.2112,-.0216;3.3103,-1.0628,.175;2.9256,1.1025,-.8404;-3.4254,-.8018,-1.3805;3.7878,.1103,-.3941;-4.3319,-2.2982,-.2192;-2.7726,1.2872,.8436;-.1254,.9214,2.327;-1.755,.3688,2.8219;-.2267,2.9722,.9874;-1.6786,3.2558,1.9483;-.5743,-2.4328,-.8159;-.7811,-1.1391,-2.0075;-2.9995,3.623,-.1485;-1.5559,3.3463,-1.1105;.8756,1.6712,-1.0407;-.4505,5.3457,-.0457;-1.965,5.8016,-.8369;-1.9024,5.6287,.9224;3.9905,-1.8295,.52;3.3079,2.013,-1.2828;-3.2068,.0428,-2.0125;-5.0822,-2.8955,.2747; 0.3088720 0.1653312 0.1209030 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= 1.02D-06 NBF= 1027 NBsUse= 1024 1.00D-06 EigRej= 4.23D-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= 1131 1131 1131 1131 1131 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1817.26955296313 -1817.33499062251 -0.065437659379 -1817.33492851156 0.000062110946 -1817.33544622304 -0.000517711473 -1817.33547982306 -0.000033600021 -1817.33548371629 -0.000003893233 -1817.33548413542 -0.000000419127 -1817.33548416598 -0.000000030566 -1817.33548417098 -0.000000004997 -1817.33548417125 -0.000000000268 -1817.33548417131 -0.000000000056 -1817.33548417146 -0.000000000156 -1817.33548417 12 1.811025716415e+03 -8.556421849630e+03 2.787823932689e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4244007872 LenY= 4242663432 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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2.82816 2.83382 2.83864 2.84884 2.86001 2.86575 2.87221 2.87663 2.88021 2.88999 2.89846 2.90657 2.91631 2.92015 2.92219 2.93117 2.93599 2.94513 2.95428 2.96171 2.96254 2.96899 2.97456 2.98381 2.98825 2.99954 3.01774 3.03221 3.04346 3.04510 3.05989 3.06091 3.06243 3.07859 3.09015 3.10969 3.11591 3.13072 3.13887 3.14129 3.15060 3.15967 3.16887 3.17176 3.17512 3.18035 3.18871 3.20176 3.21279 3.21473 3.22054 3.22441 3.23109 3.23410 3.23770 3.24458 3.25697 3.26304 3.27430 3.27926 3.28654 3.29041 3.29466 3.30936 3.31246 3.31592 3.32609 3.32955 3.33881 3.34160 3.34966 3.37344 3.37804 3.39091 3.39404 3.39927 3.40556 3.40959 3.41752 3.41975 3.43623 3.43768 3.45416 3.46831 3.47273 3.47902 3.49271 3.50270 3.50942 3.53051 3.53591 3.55561 3.56138 3.58980 3.59099 3.60807 3.61256 3.61371 3.62215 3.63147 3.64363 3.65698 3.66011 3.66254 3.68119 3.68591 3.69180 3.69333 3.70116 3.70910 3.72969 3.74769 3.76034 3.77858 3.79386 3.80468 3.80637 3.82407 3.83211 3.85438 3.86155 3.87270 3.88185 3.89458 3.90497 3.91216 3.92281 3.92915 3.94802 3.95347 3.97647 3.98981 4.01024 4.02202 4.02816 4.03605 4.04461 4.05355 4.05963 4.08022 4.09292 4.09616 4.10703 4.11610 4.13409 4.14730 4.15977 4.16833 4.18393 4.18958 4.19346 4.20292 4.21583 4.23275 4.23492 4.25265 4.25986 4.27074 4.27364 4.28601 4.29378 4.31095 4.32068 4.33292 4.33648 4.34521 4.35270 4.36177 4.37138 4.38203 4.38697 4.39903 4.39994 4.41497 4.42249 4.42490 4.43227 4.44281 4.45092 4.46168 4.47315 4.48788 4.49652 4.50099 4.50650 4.52308 4.52830 4.54279 4.54888 4.55569 4.57458 4.57615 4.59428 4.59841 4.60988 4.62365 4.62847 4.63734 4.64739 4.65412 4.66271 4.67872 4.70278 4.70714 4.72395 4.73411 4.76606 4.77631 4.77856 4.79451 4.80511 4.84010 4.86435 4.87484 4.89047 4.89900 4.91463 4.93661 4.94381 4.95624 4.95928 4.99501 5.01886 5.02980 5.06508 5.10209 5.12492 5.15060 5.15720 5.19768 5.21888 5.23457 5.23928 5.25545 5.26197 5.27762 5.28712 5.29592 5.32969 5.35202 5.37096 5.41536 5.43367 5.44715 5.45968 5.48584 5.49891 5.53014 5.53242 5.56693 5.57396 5.59078 5.62801 5.63770 5.66908 5.71140 5.73174 5.74724 5.75619 5.76949 5.79189 5.79908 5.80544 5.82104 5.82755 5.84688 5.85180 5.86358 5.87876 5.88535 5.89883 5.92549 5.96562 5.98614 5.99702 6.07482 6.09262 6.12323 6.15854 6.16382 6.21745 6.24041 6.42446 6.49619 6.50070 6.56022 6.58222 6.67636 6.73604 7.09606 7.12124 7.15387 7.18557 7.18641 7.18987 7.19389 7.20498 7.25501 7.25963 7.26934 7.28431 7.29838 7.30845 7.33082 7.34099 7.36167 7.37860 7.38621 7.39413 7.41068 7.42797 7.43459 7.44427 7.44926 7.46024 7.47996 7.52009 7.54294 7.57401 7.59205 7.61563 7.62403 7.63972 7.68531 7.72266 7.73124 7.75480 7.79641 7.82127 7.82855 7.84905 7.85790 7.88330 7.90184 7.91690 7.94279 7.95996 7.96700 7.97546 7.98647 8.01961 8.03359 8.06237 8.09550 8.13094 8.16703 8.20172 8.25921 8.26290 8.28378 8.30288 8.32145 8.33944 8.39720 8.41790 8.44542 8.45890 8.54776 8.65108 8.71946 8.77180 8.81669 8.87386 9.35412 10.02605 10.08694 10.18590 10.44506 10.49168 10.52536 10.55202 10.57982 10.66863 10.70810 10.79017 10.90824 10.97916 11.08605 11.28823 11.48811 12.28941 14.51900 14.54814 14.56393 14.61808 14.62912 14.72298 14.91743 14.96124 15.05088 15.30695 24.00713 24.27510 24.38658 24.43020 24.48022 24.51966 24.53190 24.59215 24.91779 24.94608 24.98863 25.14980 25.33738 25.39374 25.77467 26.02469 26.20480 27.07893 27.27645 28.10991 28.43603 36.18498 36.21995 36.32404 50.36267 50.39851 216.03359 216.11263 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 -0.586485 -0.349321 -0.616560 -0.683785 -0.369871 -0.635371 -0.929235 1.126754 0.273398 -0.113653 -0.607251 -0.221815 0.584714 -0.130664 0.936545 -0.151061 -0.637140 -1.241708 -0.926133 0.404785 1.285887 0.521493 0.172052 0.172182 0.172285 0.198442 0.157067 0.208463 0.196362 0.161299 0.165722 0.205624 0.158320 0.146937 0.156091 0.168384 0.170665 0.257787 0.198795 -0.00000 2.3345 5.3396 -0.4339 5.8438 -171.1289 -145.9987 -138.3323 -8.6293 -6.1992 4.4045 -19.3090 5.8213 13.4877 -8.6293 -6.1992 4.4045 70.2763 20.3843 8.4148 9.9157 9.3665 50.1974 -8.9605 9.1336 -2.6851 -3.6062 -7985.9628 -4038.2186 -790.0507 -60.8805 -214.0482 -22.8581 -17.8410 -17.4372 2.4068 -1756.9866 -1351.2570 -782.9853 -79.4391 -35.0913 -19.9071 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ22 PAULAPLA 2021-09-08T00:00:00.000 0 Single Point propiconazole_RR CONF133 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1817.3354842 RMSD=5.987e-09 Dipole=-1.903506,-1.2690944,0.2280113 Quadrupole=6.7540761,-14.5867416,7.8326655,-4.1968011,3.820023,-6.6134414 PG=C01 [X(C15H17Cl2N3O2)] 0 2.7395007834 -0.7559821504 -1.4354876609 0 0.5103817275 -5.4908462012 -0.1785956975 0 -1.0203186712 0.9784362412 0.5717023675 0 0.3612218106 1.2029866306 -1.210063116 0 1.2387607392 2.6174079175 1.103123915 0 2.0189059572 3.4351510793 0.3410621123 0 0.5140984746 4.6454674386 1.5185275355 0 0.2510374349 0.599937486 0.0668206826 0 -1.8161307579 1.5639057598 -0.4978211609 0 -0.9768718628 1.259692146 -1.7340422781 0 -3.2123906644 0.9718033282 -0.5091340386 0 1.3206557707 1.1702154666 1.0147467717 0 0.3551108954 -0.9339240725 -0.0157080415 0 -4.011266772 1.2690080255 0.7622821048 0 1.4056057828 -1.6091865917 -0.6519008636 0 -0.6398344151 -1.7184131506 0.575636511 0 -5.4198295199 0.6749415335 0.7170737352 0 1.4621428387 -2.999567594 -0.7091649984 0 -0.611208412 -3.1080907378 0.5386765982 0 0.345758189 3.3562142529 1.783708768 0 0.4459898578 -3.7317887635 -0.1096145801 0 1.5483414004 4.6346350709 0.6309593772 0 -1.8510621676 2.6429943902 -0.3143343043 0 -1.2500393203 0.295932146 -2.1776098241 0 -1.0114613939 2.0429686376 -2.4886657827 0 -3.1317092148 -0.1106071078 -0.6596340195 0 -3.7385536203 1.3806486782 -1.3804460175 0 2.3217893919 0.9074112122 0.6855375645 0 1.1510809468 0.7482821506 2.0048583634 0 -4.0702258429 2.3545396078 0.903796243 0 -3.4712497003 0.8701601852 1.6274516984 0 -1.4615464373 -1.2215364208 1.0716278162 0 -5.3828406079 -0.4133511465 0.6019441024 0 -5.9752913624 0.8954734005 1.6332594945 0 -5.989889239 1.0789742568 -0.1260303643 0 2.2811186768 -3.4951879639 -1.2122400197 0 -1.3979758728 -3.6878595627 1.0030792701 0 -0.3804398853 2.9242507941 2.4520126767 0 1.965517636 5.5287553428 0.194738985