Gaussian 16 GINC-DUBNIO PAULAPLA Optimization propiconazole_RR CONF117 gas EM64L-G16RevC.01 2-Sep-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 39 39 89 89 602 (5D, 7F) 6-311+G(d,p) 111 111 C1[X(C15H17Cl2N3O2)] C1[X(C15H17Cl2N3O2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 325.08539999999977 0 1 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;5;6;7;3;4;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nCl0Cl0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.0826,-1.3137,2.0947;1.37,-5.3242,-1.0963;-.8153,.839,.2576;.3702,1.2278,-1.6112;1.3659,2.6326,.624;.768,3.1024,1.7231;1.1855,4.7725,.2849;.4072,.597,-.3606;-1.6084,1.6967,-.5468;-.979,1.5101,-1.9185;-3.0651,1.2989,-.4536;1.5678,1.2244,.4274;.6313,-.9041,-.5128;-3.6441,1.431,.9501;.4328,-1.8152,.524;1.0841,-1.4086,-1.7274;-5.1177,1.0563,1.0023;.6572,-3.1727,.349;1.3148,-2.7589,-1.9255;1.6011,3.6436,-.2273;1.0941,-3.6364,-.879;.6831,4.3862,1.4781;-1.487,2.7354,-.2086;-1.4446,.68,-2.4656;-1.017,2.4052,-2.5391;-3.1807,.27,-.8096;-3.6331,1.9329,-1.1435;2.4998,1.0639,-.1171;1.6635,.7601,1.4063;-3.5118,2.4582,1.3018;-3.077,.7994,1.6365;1.2572,-.7265,-2.5477;-5.5169,1.1564,2.0113;-5.716,1.6924,.3476;-5.2749,.0229,.6888;.491,-3.8583,1.1676;1.6617,-3.1208,-2.8828;2.0753,3.5093,-1.1867;.251,5.0725,2.1894; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2617213/Gau-51380.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2617213/" chk=/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RR/gas/CONF117/opt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization propiconazole_RR CONF117 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 35 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 3 3 4 4 5 5 5 6 7 7 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 14 15 16 16 17 17 17 18 18 19 19 20 22 15 21 8 9 8 10 6 12 20 22 20 22 12 13 10 11 23 24 25 14 26 27 28 29 15 16 17 30 31 18 19 32 33 34 35 21 36 21 37 38 39 1.7275 1.724 1.3912 1.4184 1.4011 1.4124 1.3365 1.4361 1.3425 1.3098 1.3075 1.3511 1.5367 1.5253 1.5207 1.5129 1.0991 1.0978 1.0898 1.5241 1.0949 1.0957 1.0913 1.0877 1.3944 1.391 1.5214 1.0938 1.0916 1.3871 1.3841 1.0807 1.0898 1.0914 1.0912 1.3834 1.0806 1.3834 1.0807 1.0786 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 39 110.1542 108.0283 121.3461 109.5859 128.8234 102.692 102.5505 107.1635 111.3972 110.1564 107.0846 110.9707 110.0001 101.8862 110.1469 109.5874 114.9466 110.3554 109.6244 102.9179 111.2489 108.7465 111.5178 113.4809 108.8187 113.5614 109.1893 107.9518 109.922 109.4422 106.5173 111.3702 109.4287 107.9168 109.2176 110.7127 108.1259 123.2244 119.4632 117.2968 112.2218 109.3649 109.3654 109.7173 109.8232 106.1642 121.9273 116.5572 121.5103 122.2105 119.0754 118.7132 111.3418 111.5208 111.2793 107.5234 107.466 107.4989 119.4146 120.0322 120.5532 118.9478 120.463 120.5892 110.2479 123.1876 126.5626 119.378 120.0095 120.6119 114.9208 121.7511 123.3254 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 9 9 9 8 8 8 10 10 10 8 8 8 12 20 6 6 6 20 20 20 6 6 12 12 5 5 22 22 20 20 3 3 3 4 4 4 13 13 13 3 3 4 4 12 12 3 3 3 11 11 11 23 23 23 3 3 3 10 10 10 23 23 23 9 9 9 26 26 26 27 27 27 8 8 16 16 8 8 15 15 11 11 11 30 30 30 31 31 31 1 1 13 13 13 13 32 32 15 15 36 36 16 16 37 37 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 8 8 8 9 9 9 8 8 8 10 10 10 6 6 12 12 12 12 12 12 20 20 20 20 22 22 20 20 22 22 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 4 12 13 10 11 23 3 12 13 9 24 25 22 22 8 28 29 8 28 29 7 38 7 38 7 39 5 38 6 39 5 28 29 5 28 29 5 28 29 15 16 15 16 15 16 4 24 25 4 24 25 4 24 25 14 26 27 14 26 27 14 26 27 17 30 31 17 30 31 17 30 31 1 18 1 18 19 32 19 32 33 34 35 33 34 35 33 34 35 21 36 21 36 21 37 21 37 2 19 2 19 2 18 2 18 -3.9 112.9246 -124.7223 21.1382 143.5722 -95.7464 -16.9846 -136.614 103.3204 29.3187 -90.2161 149.9513 -175.2729 -0.4804 92.7233 -146.4249 -28.9897 -80.9752 39.8766 157.3118 0.5764 -179.8881 174.8662 -5.5982 0.2473 -179.175 -0.3905 -179.9066 0.0846 179.4966 -55.7563 -176.7317 64.3188 61.1163 -59.8592 -178.8087 -178.1995 60.825 -58.1245 -47.486 133.9912 -165.9977 15.4796 75.6874 -102.8353 -30.176 89.1723 -147.5071 -149.2608 -29.9126 93.408 86.1514 -154.5004 -31.1797 62.6638 -60.3862 -175.8026 177.0339 53.984 -61.4324 -57.9954 178.9546 63.5382 178.5955 56.5975 -59.2715 -58.7576 179.2443 63.3754 57.8975 -64.1005 -179.9695 -0.3648 -179.5055 178.1878 -0.9529 179.5688 -0.784 0.9594 -179.3934 -179.9613 -59.8579 60.1717 -58.1642 61.9392 -178.0311 58.1665 178.2699 -61.7005 -178.8721 1.1123 0.3126 -179.703 -0.3171 179.6746 -179.9656 0.0261 -179.8866 0.3692 0.1291 -179.6152 179.8893 -0.3681 -0.1024 179.6402 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2167.9944847213 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= 2.24D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 6.89D-07 NBFU= 599 Berny optimization. local minimum Step number 12 out of a maximum of 229 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00353 0.00439 0.00479 0.00494 0.00585 0.00658 0.00950 0.01192 0.01563 0.01816 0.02206 0.02239 0.02265 0.02282 0.02303 0.02305 0.02315 0.02559 0.02596 0.02659 0.03050 0.03589 0.03617 0.03673 0.04086 0.04490 0.04840 0.04902 0.04954 0.05186 0.05549 0.05577 0.05588 0.05839 0.06855 0.08367 0.08385 0.08413 0.09296 0.09554 0.10333 0.10673 0.11147 0.12217 0.12229 0.12764 0.14905 0.15652 0.15999 0.16000 0.16000 0.16004 0.16010 0.16018 0.16058 0.16292 0.18390 0.20878 0.21858 0.21970 0.22149 0.22421 0.23546 0.23858 0.24749 0.24901 0.25010 0.25270 0.27549 0.29259 0.29438 0.30100 0.30387 0.30952 0.32111 0.32900 0.33808 0.33946 0.34198 0.34264 0.34390 0.34623 0.34649 0.34673 0.34682 0.34717 0.34822 0.34901 0.35172 0.35890 0.35909 0.36010 0.36187 0.36375 0.38054 0.39602 0.40604 0.40840 0.42064 0.43773 0.44542 0.45921 0.47991 0.48368 0.48377 0.51539 0.53172 0.54391 0.55274 0.61217 0.67612 -2.46701270e-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 3.32222 3.31676 2.66689 2.72344 2.69681 2.70916 2.56882 2.73829 2.55690 2.49815 2.49490 2.57814 2.92232 2.89425 2.87967 2.86567 2.07269 2.07275 2.05955 2.89615 2.07141 2.07397 2.06216 2.05391 2.64974 2.64104 2.89171 2.07145 2.06660 2.63290 2.62785 2.04434 2.06574 2.06924 2.06866 2.62553 2.04293 2.62556 2.04461 2.03733 2.03943 1.90398 1.88348 2.11771 1.91033 2.24867 1.78926 1.79226 1.86502 1.95460 1.91281 1.85828 1.94023 1.93156 1.76785 1.90510 1.90145 2.03035 1.92452 1.92552 1.79603 1.92606 1.88455 1.94300 1.98750 1.92185 1.96851 1.89517 1.88871 1.91933 1.91815 1.87114 1.94591 1.90726 1.88031 1.89211 1.92561 1.91252 2.15629 2.07708 2.04976 1.96387 1.90389 1.89646 1.91772 1.92263 1.85596 2.13287 2.03029 2.12002 2.13212 2.06188 2.08917 1.94222 1.94239 1.93848 1.88020 1.87919 1.87846 2.07983 2.09707 2.10629 2.07205 2.10976 2.10137 1.92606 2.14012 2.21695 2.07926 2.09141 2.11251 2.00683 2.12390 2.15241 -0.20710 1.82139 -2.31120 0.49582 2.64677 -1.53280 -0.19875 -2.29038 1.88774 0.49576 -1.57906 2.60278 -3.03729 -0.00751 1.65987 -2.53203 -0.45535 -1.34623 0.74506 2.82174 0.00817 -3.12301 3.02709 -0.10409 0.00472 -3.12668 -0.00487 3.12573 -0.00004 3.13117 -0.95776 -3.05797 1.13085 1.07481 -1.02540 -3.11976 -3.09774 1.08523 -1.00913 -0.90513 2.24866 -2.96289 0.19089 1.25901 -1.87039 -0.59347 1.46949 -2.62843 -2.65596 -0.59300 1.59226 1.41810 -2.80212 -0.61687 1.10373 -1.02811 -3.05366 3.08947 0.95763 -1.06792 -0.98508 -3.11692 1.14072 -3.13309 1.01721 -0.99921 -1.01491 3.13539 1.11897 1.04101 -1.09187 -3.10830 -0.00606 3.13970 3.12351 -0.01391 -3.14090 -0.00602 0.01214 -3.13616 3.14094 -1.04497 1.04757 -1.01721 1.08007 -3.11057 1.02191 3.11918 -1.07146 -3.13132 0.01058 0.00633 -3.13496 -0.00274 3.13726 -3.13753 0.00248 -3.14057 0.00363 0.00072 -3.13827 3.13881 -0.00540 -0.00120 3.13777 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 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-0.00003 0.00017 0.00016 0.00018 0.00016 0.00014 0.00017 0.00015 0.00013 0.00016 0.00009 0.00010 0.00008 0.00009 0.00010 0.00009 0.00006 0.00007 0.00006 -0.00009 -0.00001 -0.00011 -0.00003 0.00001 0.00002 0.00003 0.00004 0.00002 0.00002 0.00003 0.00002 0.00002 0.00002 0.00001 0.00000 0.00001 0.00007 0.00005 -0.00000 -0.00003 0.00001 -0.00004 -0.00000 -0.00005 0.00001 0.00004 0.00004 0.00007 -0.00002 -0.00004 0.00003 0.00001 0.00002 0.00004 -0.00001 0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00002 -0.00003 -0.00002 -0.00001 -0.00000 -0.00001 -0.00005 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00002 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00007 0.00002 0.00004 -0.00003 -0.00001 -0.00004 0.00000 0.00000 -0.00004 0.00001 0.00006 -0.00002 0.00000 0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00001 0.00003 -0.00002 0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00002 -0.00003 0.00002 0.00002 -0.00004 0.00002 0.00002 -0.00004 0.00000 -0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00005 0.00004 0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00003 0.00002 0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00002 -0.00002 -0.00001 -0.00001 0.00002 0.00003 -0.00001 -0.00001 -0.00006 -0.00012 -0.00005 0.00009 0.00009 0.00009 0.00000 0.00004 -0.00001 0.00006 0.00006 0.00007 -0.00011 -0.00019 -0.00003 0.00002 -0.00004 0.00007 0.00012 0.00007 0.00022 0.00003 0.00012 -0.00007 0.00011 0.00005 -0.00014 0.00006 0.00002 0.00007 0.00007 0.00003 0.00005 0.00001 -0.00004 -0.00001 0.00003 -0.00001 0.00001 -0.00002 -0.00002 0.00002 0.00002 0.00002 0.00002 -0.00008 -0.00009 -0.00009 -0.00007 -0.00008 -0.00008 -0.00007 -0.00007 -0.00008 0.00017 0.00016 0.00017 0.00014 0.00013 0.00014 0.00014 0.00014 0.00015 0.00011 0.00013 0.00011 0.00011 0.00012 0.00011 0.00009 0.00011 0.00010 -0.00006 -0.00001 -0.00006 -0.00002 0.00004 0.00005 0.00004 0.00005 0.00002 0.00002 0.00001 0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00002 0.00001 -0.00002 -0.00003 -0.00003 -0.00004 -0.00004 -0.00004 0.00000 0.00004 0.00001 0.00005 0.00002 -0.00001 0.00003 -0.00000 3.32224 3.31680 2.66688 2.72346 2.69683 2.70917 2.56882 2.73828 2.55688 2.49812 2.49488 2.57813 2.92232 2.89425 2.87961 2.86567 2.07269 2.07274 2.05956 2.89615 2.07140 2.07397 2.06216 2.05391 2.64975 2.64105 2.89171 2.07145 2.06659 2.63289 2.62785 2.04434 2.06574 2.06924 2.06866 2.62551 2.04292 2.62553 2.04460 2.03733 2.03943 1.90399 1.88348 2.11765 1.91035 2.24871 1.78924 1.79225 1.86498 1.95461 1.91282 1.85824 1.94024 1.93161 1.76782 1.90510 1.90147 2.03036 1.92453 1.92551 1.79602 1.92606 1.88457 1.94300 1.98751 1.92184 1.96853 1.89515 1.88872 1.91933 1.91813 1.87113 1.94592 1.90728 1.88028 1.89213 1.92563 1.91248 2.15632 2.07709 2.04972 1.96388 1.90388 1.89648 1.91771 1.92262 1.85596 2.13288 2.03024 2.12006 2.13213 2.06189 2.08915 1.94223 1.94239 1.93847 1.88019 1.87919 1.87845 2.07980 2.09709 2.10630 2.07204 2.10976 2.10138 1.92605 2.14015 2.21694 2.07925 2.09139 2.11254 2.00685 2.12389 2.15240 -0.20716 1.82127 -2.31125 0.49591 2.64685 -1.53271 -0.19875 -2.29034 1.88773 0.49582 -1.57900 2.60285 -3.03740 -0.00770 1.65985 -2.53201 -0.45538 -1.34615 0.74518 2.82180 0.00838 -3.12299 3.02721 -0.10416 0.00482 -3.12663 -0.00501 3.12580 -0.00002 3.13124 -0.95769 -3.05794 1.13091 1.07482 -1.02544 -3.11977 -3.09771 1.08522 -1.00912 -0.90515 2.24864 -2.96288 0.19092 1.25903 -1.87036 -0.59355 1.46940 -2.62853 -2.65603 -0.59307 1.59218 1.41803 -2.80220 -0.61695 1.10390 -1.02795 -3.05349 3.08961 0.95777 -1.06777 -0.98494 -3.11678 1.14086 -3.13298 1.01734 -0.99910 -1.01480 3.13552 1.11908 1.04110 -1.09177 -3.10820 -0.00612 3.13969 3.12345 -0.01393 -3.14087 -0.00597 0.01218 -3.13611 3.14095 -1.04496 1.04759 -1.01720 1.08008 -3.11057 1.02191 3.11918 -1.07146 -3.13130 0.01059 0.00631 -3.13499 -0.00277 3.13723 -3.13756 0.00243 -3.14056 0.00367 0.00073 -3.13822 3.13883 -0.00542 -0.00117 3.13776 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000004 0.000801 0.000150 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.191068e-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 1.758 1.7552 1.4113 1.4412 1.4271 1.4336 1.3594 1.449 1.3531 1.322 1.3202 1.3643 1.5464 1.5316 1.5239 1.5164 1.0968 1.0968 1.0899 1.5326 1.0961 1.0975 1.0912 1.0869 1.4022 1.3976 1.5302 1.0962 1.0936 1.3933 1.3906 1.0818 1.0931 1.095 1.0947 1.3894 1.0811 1.3894 1.082 1.0781 1.0792 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 39 109.0903 107.9155 121.336 109.4539 128.8391 102.5173 102.6892 106.8577 111.9906 109.5962 106.4714 111.1672 110.67 101.2901 109.1541 108.9452 116.3306 110.2672 110.324 102.905 110.3553 107.9769 111.326 113.8754 110.1141 112.7871 108.585 108.215 109.9695 109.9016 107.2085 111.4922 109.2782 107.7337 108.4101 110.3295 109.5793 123.5464 119.0077 117.4424 112.5216 109.0846 108.6593 109.8774 110.1588 106.3386 122.2042 116.3271 121.4683 122.1612 118.1373 119.7004 111.2808 111.2906 111.0665 107.7274 107.6699 107.6276 119.1655 120.1533 120.6812 118.7197 120.8804 120.3998 110.3549 122.6199 127.0221 119.133 119.8289 121.0379 114.9826 121.6905 123.3241 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 9 9 9 8 8 8 10 10 10 8 8 8 12 20 6 6 6 20 20 20 6 6 12 12 5 5 22 22 20 20 3 3 3 4 4 4 13 13 13 3 3 4 4 12 12 3 3 3 11 11 11 23 23 23 3 3 3 10 10 10 23 23 23 9 9 9 26 26 26 27 27 27 8 8 16 16 8 8 15 15 11 11 11 30 30 30 31 31 31 1 1 13 13 13 13 32 32 15 15 36 36 16 16 37 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 8 8 8 9 9 9 8 8 8 10 10 10 6 6 12 12 12 12 12 12 20 20 20 20 22 22 20 20 22 22 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 4 12 13 10 11 23 3 12 13 9 24 25 22 22 8 28 29 8 28 29 7 38 7 38 7 39 5 38 6 39 5 28 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= 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3 -0.0466268204 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 325.08539999999977 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AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;5;6;7;3;4;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nCl0Cl0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.0317,.6472,2.2973;-5.7979,.0992,-.1447;.9008,.5767,-.029;.6371,-.9968,-1.6571;2.1345,-1.9564,.5636;2.9319,-1.3722,1.4966;4.1828,-2.3694,-.1075;.243,-.6339,-.3344;1.9099,.8295,-1.0264;1.3138,.1251,-2.2391;2.1199,2.3259,-1.1536;.6955,-1.788,.5901;-1.2725,-.4319,-.2447;2.6535,2.9621,.1345;-1.9153,.1258,.8696;-2.0743,-.8325,-1.3171;2.8519,4.4737,.0031;-3.2982,.2918,.9041;-3.4564,-.6793,-1.3057;2.9033,-2.539,-.3852;-4.056,-.1118,-.1883;4.1452,-1.6506,1.0515;2.8423,.3385,-.7221;.5996,.7709,-2.7644;2.0583,-.2565,-2.9377;1.167,2.7899,-1.4334;2.8224,2.5049,-1.9776;.2187,-2.7089,.2504;.4048,-1.5849,1.6175;3.6023,2.4837,.4041;1.9563,2.7428,.9479;-1.5905,-1.2691,-2.1806;3.2319,4.9062,.9324;3.5651,4.7135,-.7924;1.9085,4.9751,-.2353;-3.7711,.73,1.7719;-4.0568,-.9932,-2.1493;2.4864,-3.0507,-1.2377;5.0301,-1.3345,1.5821; 0.3642869 0.1455001 0.1296010 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= 2.38D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 7.47D-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= 616 615 616 616 616 MxSgAt= 39 MxSgA2= 39. 1 -6.03890978e-01 2.79352732e-01 -1.00312949e+00 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 -0.003804572 0.002800300 0.014098014 0.002324834 -0.014366182 -0.001865247 -0.007928976 -0.002893838 0.011983361 0.010217458 0.005351223 -0.010769677 0.005505991 -0.009278250 -0.006195024 -0.006619086 -0.006449024 0.016931496 -0.000588022 0.014706804 -0.004227665 0.009697048 -0.007862167 0.002909381 -0.007055371 0.007279418 -0.004775072 -0.008915472 0.003608545 -0.006996882 -0.001871594 -0.000216585 -0.001489843 0.006734119 -0.004781065 0.002524984 0.000263039 0.000145023 -0.000923854 0.001009371 0.000591174 0.002297210 0.001656226 -0.001885490 -0.003634001 0.001141310 0.002550150 -0.004976436 -0.003064380 -0.000635412 0.001048563 -0.000896998 -0.003809723 0.003510742 0.001707216 -0.000417230 -0.005133317 0.008051679 -0.002304176 -0.014986006 -0.001109225 0.006189010 0.001021256 -0.007063503 0.013212133 0.010058284 0.001840893 -0.000578052 0.000841978 0.000681059 -0.001507874 0.000841293 0.000989943 0.000611734 -0.000015933 0.001017518 -0.001275796 0.000122769 -0.000595272 0.001235313 -0.001074979 -0.000648134 0.000208873 -0.001735169 -0.001811450 -0.000459144 0.000048295 0.000480524 0.001739505 0.000265664 0.001774676 -0.000942506 0.000237830 -0.000506273 0.002018545 0.000168105 -0.000904597 0.000188269 0.002226333 -0.001107602 0.001495162 -0.001586453 -0.000131383 -0.002278141 -0.000804967 -0.000072533 -0.000326260 0.000422358 0.000346626 -0.000898716 -0.000742294 -0.000465780 -0.001087927 -0.000030839 -0.000279307 0.000322375 0.000405742 0.016931496 0.005077758 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1817.24485667411 -1817.24486030920 -0.000003635086 -1817.24486027812 0.000000031073 -1817.24486035093 -0.000000072810 -1817.24486035353 -0.000000002595 -1817.24486035411 -0.000000000579 -1817.24486035425 -0.000000000146 -1817.24486035403 0.000000000224 -1817.24486035414 -0.000000000115 -1817.24486035 9 1.811393550986e+03 -8.581445582089e+03 2.800125487319e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605233232 LenY= 6604843232 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT131000.200S Thu Sep 2 05:51:55 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 0.490181 0.412081 0.282453 0.021496 0.083803 0.010641 -0.124531 -0.518039 0.372137 -0.435883 -0.705164 -0.781238 0.212522 -0.033900 -0.528047 -0.317716 -0.619828 -0.122505 -0.830788 -0.034731 0.532066 -0.048553 0.192113 0.163095 0.184391 0.157553 0.146377 0.180196 0.215122 0.142718 0.165580 0.145465 0.141208 0.131127 0.134117 0.161900 0.148194 0.144437 0.129954 -0.00000 -101.56899 -101.56536 -19.15994 -19.14987 -14.40873 -14.34374 -14.31151 -10.31429 -10.26466 -10.26092 -10.24391 -10.24180 -10.24121 -10.23597 -10.22244 -10.21810 -10.21131 -10.20758 -10.20660 -10.18083 -10.16949 -10.16192 -9.48353 -9.48026 -7.24818 -7.24500 -7.23835 -7.23797 -7.23513 -7.23442 -1.12216 -1.08794 -1.02301 -0.92670 -0.91594 -0.88961 -0.85824 -0.84717 -0.82727 -0.79230 -0.76949 -0.75392 -0.74179 -0.69977 -0.66262 -0.64267 -0.63703 -0.62691 -0.61204 -0.60311 -0.58978 -0.55993 -0.54960 -0.53811 -0.51550 -0.50401 -0.49625 -0.48500 -0.47674 -0.47251 -0.46155 -0.45649 -0.44968 -0.44356 -0.43449 -0.43162 -0.42538 -0.42265 -0.41188 -0.40094 -0.39683 -0.38929 -0.38451 -0.37659 -0.36736 -0.35135 -0.33929 -0.33835 -0.33620 -0.33485 -0.33269 -0.32238 -0.30865 -0.30221 -0.28908 -0.28567 -0.27859 -0.27222 -0.26545 -0.04849 -0.04735 -0.01597 -0.01303 -0.00401 0.00405 0.00903 0.01019 0.01641 0.01961 0.02096 0.02798 0.03012 0.03308 0.03890 0.04164 0.04798 0.04872 0.05249 0.05314 0.05980 0.06040 0.06572 0.07247 0.07380 0.07915 0.08013 0.08201 0.08580 0.09101 0.09376 0.09695 0.09967 0.10210 0.10602 0.10720 0.10915 0.11418 0.11732 0.11948 0.12603 0.12755 0.13212 0.13496 0.13632 0.14003 0.14348 0.14728 0.15186 0.15348 0.15777 0.15800 0.15881 0.16373 0.16778 0.17158 0.17344 0.17702 0.17992 0.18337 0.18455 0.18816 0.19214 0.19443 0.19636 0.19796 0.20133 0.20301 0.20826 0.21103 0.21292 0.21375 0.21714 0.22005 0.22228 0.22438 0.22963 0.23171 0.23447 0.23574 0.23930 0.24150 0.24558 0.24857 0.25202 0.25348 0.25578 0.25848 0.26048 0.26697 0.26895 0.27235 0.27431 0.28023 0.28300 0.28413 0.28611 0.28789 0.29081 0.29683 0.29932 0.30492 0.31182 0.31710 0.32153 0.32241 0.32744 0.32866 0.33433 0.34201 0.34604 0.34914 0.35375 0.35612 0.36946 0.37434 0.38014 0.38414 0.40250 0.40590 0.40668 0.41409 0.41839 0.42238 0.42778 0.43168 0.43859 0.44420 0.45120 0.45413 0.45514 0.46065 0.47168 0.47463 0.47835 0.48840 0.49775 0.50214 0.50850 0.51040 0.51795 0.52865 0.53998 0.54617 0.55198 0.56124 0.56968 0.57450 0.57865 0.58301 0.59082 0.59631 0.60109 0.60583 0.60844 0.61380 0.61835 0.62570 0.63253 0.63920 0.64339 0.65313 0.65382 0.66098 0.66575 0.67233 0.67639 0.68222 0.68499 0.68694 0.69011 0.69303 0.70086 0.70431 0.71101 0.71229 0.72250 0.72921 0.73223 0.73646 0.74618 0.74934 0.75997 0.76145 0.76365 0.76860 0.78085 0.78517 0.80108 0.80785 0.81251 0.82168 0.83091 0.83888 0.84375 0.84850 0.85375 0.85619 0.85955 0.87214 0.88134 0.88340 0.89471 0.89685 0.90170 0.90873 0.92051 0.92589 0.93300 0.94438 0.94635 0.95902 0.96050 0.96688 0.97051 0.98208 0.98629 0.99750 1.00098 1.00362 1.00703 1.02134 1.03406 1.04583 1.05473 1.05866 1.06948 1.08673 1.09698 1.10427 1.11311 1.11904 1.13250 1.14610 1.15045 1.17447 1.18325 1.18739 1.19367 1.20469 1.22851 1.24016 1.24609 1.24957 1.25917 1.28094 1.28709 1.29472 1.30613 1.31515 1.33031 1.33455 1.34269 1.35086 1.35480 1.36541 1.38048 1.39460 1.41096 1.41917 1.44601 1.45279 1.46337 1.47397 1.48905 1.49792 1.51053 1.52086 1.53354 1.53908 1.54168 1.55538 1.55896 1.56180 1.56338 1.57525 1.58226 1.58496 1.59755 1.60445 1.60690 1.62226 1.63569 1.63729 1.64164 1.65533 1.65948 1.67553 1.68171 1.68869 1.69937 1.70161 1.71235 1.71835 1.72949 1.73112 1.73759 1.74349 1.75400 1.76519 1.77127 1.78104 1.79306 1.79767 1.79998 1.80889 1.81925 1.83042 1.84972 1.85719 1.86608 1.87619 1.89467 1.90149 1.90354 1.91445 1.92850 1.93437 1.94700 1.95077 1.95836 1.97175 1.98199 2.00134 2.01503 2.02198 2.02898 2.04177 2.05291 2.06851 2.09500 2.09962 2.11297 2.12836 2.13277 2.14603 2.16826 2.17773 2.19701 2.20762 2.22590 2.23344 2.23958 2.24495 2.27111 2.27356 2.27445 2.29878 2.30613 2.30988 2.31552 2.33386 2.35558 2.36412 2.37156 2.37409 2.38433 2.40043 2.40946 2.42581 2.45372 2.46247 2.46861 2.47892 2.50134 2.50754 2.51790 2.52611 2.53980 2.54188 2.55493 2.56009 2.57911 2.58507 2.59374 2.60527 2.61300 2.61595 2.63759 2.64171 2.64967 2.66273 2.66738 2.67619 2.68806 2.68979 2.70397 2.70566 2.71916 2.72755 2.73244 2.76274 2.76519 2.77003 2.78538 2.78681 2.79519 2.80591 2.81951 2.82127 2.82525 2.84344 2.85800 2.86646 2.88045 2.89217 2.90342 2.90985 2.92114 2.93636 2.94178 2.95772 2.96928 2.98894 3.00034 3.01973 3.04743 3.06170 3.07125 3.08496 3.10545 3.11846 3.12795 3.13916 3.16454 3.17889 3.18270 3.19511 3.22026 3.22908 3.25420 3.27531 3.33668 3.37388 3.41674 3.43278 3.49240 3.51023 3.53134 3.54557 3.57630 3.66740 3.67075 3.67931 3.76254 3.79200 3.80293 3.80696 3.80997 3.82851 3.83290 3.85127 3.85483 3.88919 3.96528 3.99928 4.00814 4.05940 4.07347 4.09699 4.12566 4.13560 4.16363 4.19040 4.25847 4.28415 4.31431 4.39273 4.46533 4.65355 4.81097 4.81980 5.10046 5.21964 5.24889 5.43482 5.44107 5.51939 5.56457 5.77574 9.76721 9.83751 23.47209 23.74024 23.83706 23.85922 23.86742 23.88047 23.89145 23.91860 23.93176 23.94903 23.96870 23.97370 24.02093 24.05572 24.14149 25.82359 25.95953 26.10793 26.37588 26.58629 26.76420 35.48973 35.54493 35.68243 49.96451 50.00254 215.75781 215.84216 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 0.506691 0.426994 0.258608 -0.002261 0.100602 -0.019711 -0.120681 -0.478435 0.353316 -0.430976 -0.699382 -0.732545 0.191271 -0.024392 -0.514439 -0.305030 -0.635510 -0.143654 -0.829413 -0.064492 0.509371 -0.065463 0.199047 0.163705 0.185286 0.156479 0.150926 0.181053 0.210805 0.141926 0.167366 0.150818 0.141890 0.132170 0.134895 0.164787 0.150701 0.152493 0.135186 -0.00000 -4.69824800e-01 2.14084531e-01 -1.01298511e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.1942 0.5441 -2.5748 2.8899 -158.9358 -144.5220 -141.0492 10.9805 -0.8134 0.0853 -10.7668 3.6470 7.1198 10.9805 -0.8134 0.0853 -17.9114 -2.3522 -17.1129 -21.4008 52.3032 13.2112 -6.7980 1.9672 0.2801 -11.8365 -8047.9802 -2753.5898 -1343.3463 226.6231 124.1556 39.9522 30.2930 -23.2383 35.8998 -1882.3555 -1438.4413 -673.0710 -4.2331 5.1761 11.3421 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1817.2448604 5.549E-9 7.241E-6 6.4494423,-11.4898408,5.0403985,-3.5806458,-0.5289262,-2.0327692 C01[X(C15H17Cl2N3O2)] -0.2397698 -0.3875204 -1.0416548 -0.000000311 -0.000003483 0.000007997 0.000001004 -0.000009726 -0.000001184 0.000007089 -0.000000388 -0.000013750 -0.000002551 0.000006269 -0.000002047 0.000017632 0.000022691 -0.000007576 -0.000017596 0.000001654 0.000006053 0.000010696 -0.000001070 -0.000003444 -0.000000695 -0.000015233 0.000014029 0.000006025 -0.000004538 -0.000011403 -0.000001575 0.000003947 0.000015825 0.000002654 0.000005028 0.000006472 -0.000013449 0.000012659 0.000000002 -0.000006942 0.000013101 0.000002875 0.000000066 -0.000000062 -0.000005599 0.000002870 -0.000004476 -0.000017720 0.000001221 -0.000005816 0.000001258 0.000002582 0.000000766 0.000001469 -0.000002000 -0.000010447 0.000009984 0.000001931 -0.000008786 0.000001129 -0.000020160 -0.000005354 0.000003498 -0.000005536 0.000020829 -0.000000310 0.000015521 -0.000026472 -0.000005969 -0.000000979 0.000001826 0.000000241 -0.000000758 0.000000232 -0.000001227 -0.000002125 -0.000000785 -0.000004217 0.000000395 0.000001330 0.000000402 -0.000001654 -0.000000275 -0.000000929 0.000004529 -0.000003480 0.000004115 0.000004937 0.000001837 -0.000000291 -0.000000740 0.000000563 -0.000000338 -0.000000926 0.000001280 0.000001322 0.000001975 -0.000002329 -0.000000240 -0.000002900 0.000000587 0.000000539 -0.000000402 0.000000355 0.000001007 -0.000000482 0.000001651 0.000001083 0.000000559 0.000001483 -0.000001649 -0.000002536 0.000000883 0.000000516 0.000001571 0.000004440 -0.000001191 0.000001061 -0.000000690 -0.000000733 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:.0555,-1.4215,2.1408;1.5594,-5.4262,-1.1273;-.8661,.6975,.1885;.4006,1.1526,-1.6512;1.2467,2.5987,.6482;.6258,3.047,1.7713;.9044,4.7364,.2879;.4116,.5058,-.3792;-1.5806,1.6846,-.581;-.9565,1.4979,-1.9586;-3.0693,1.4161,-.4751;1.5226,1.1899,.4509;.69,-.9933,-.5235;-3.5974,1.557,.9567;.5556,-1.9111,.5281;1.1153,-1.4878,-1.7595;-5.0976,1.2733,1.0587;.8185,-3.2674,.3478;1.3859,-2.8364,-1.9639;1.396,3.6228,-.2234;1.23,-3.7172,-.9007;.4464,4.3297,1.507;-1.3443,2.6813,-.1888;-1.4421,.6831,-2.5095;-.9441,2.4042,-2.5638;-3.2697,.4059,-.8503;-3.5924,2.1181,-1.137;2.4685,1.0793,-.0818;1.6005,.7274,1.4314;-3.384,2.5692,1.3195;-3.0399,.8743,1.604;1.2278,-.7886,-2.5774;-5.4524,1.3787,2.0872;-5.6759,1.9623,.4342;-5.3287,.2549,.7303;.702,-3.9574,1.1718;1.7103,-3.1974,-2.9309;1.8496,3.4989,-1.1935;-.0203,4.9951,2.2171; Gaussian 16 GINC-DUBNIO PAULAPLA Optimization propiconazole_RR CONF117 gas EM64L-G16RevC.01 111 C1[X(C15H17Cl2N3O2)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 325.08539999999977 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;5;6;7;3;4;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nCl0Cl0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0555,-1.4215,2.1408;1.5594,-5.4262,-1.1273;-.8661,.6975,.1885;.4006,1.1526,-1.6513;1.2467,2.5987,.6482;.6258,3.047,1.7713;.9044,4.7364,.2879;.4116,.5058,-.3792;-1.5806,1.6846,-.581;-.9565,1.4979,-1.9586;-3.0693,1.4161,-.4751;1.5226,1.1899,.4509;.69,-.9933,-.5235;-3.5974,1.557,.9567;.5556,-1.9111,.5281;1.1153,-1.4878,-1.7595;-5.0976,1.2733,1.0587;.8185,-3.2674,.3478;1.3859,-2.8364,-1.9639;1.396,3.6228,-.2234;1.23,-3.7172,-.9007;.4464,4.3297,1.507;-1.3443,2.6813,-.1888;-1.4421,.6831,-2.5095;-.9441,2.4042,-2.5638;-3.2697,.4059,-.8503;-3.5924,2.1181,-1.137;2.4685,1.0793,-.0818;1.6005,.7274,1.4314;-3.384,2.5692,1.3195;-3.0399,.8743,1.604;1.2278,-.7886,-2.5774;-5.4524,1.3787,2.0872;-5.6759,1.9623,.4342;-5.3287,.2549,.7303;.702,-3.9574,1.1718;1.7103,-3.1974,-2.9309;1.8496,3.4989,-1.1935;-.0203,4.9951,2.2171; Optimization propiconazole_RR CONF117 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 35 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RR/gas/CONF117/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 1.758 1.7552 1.4113 1.4412 1.4271 1.4336 1.3594 1.449 1.3531 1.322 1.3202 1.3643 1.5464 1.5316 1.5239 1.5164 1.0968 1.0968 1.0899 1.5326 1.0961 1.0975 1.0912 1.0869 1.4022 1.3976 1.5302 1.0962 1.0936 1.3933 1.3906 1.0818 1.0931 1.095 1.0947 1.3894 1.0811 1.3894 1.082 1.0781 1.0792 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 39 109.0903 107.9155 121.336 109.4539 128.8391 102.5173 102.6892 106.8577 111.9906 109.5962 106.4714 111.1672 110.67 101.2901 109.1541 108.9452 116.3306 110.2672 110.324 102.905 110.3553 107.9769 111.326 113.8754 110.1141 112.7871 108.585 108.215 109.9695 109.9016 107.2085 111.4922 109.2782 107.7337 108.4101 110.3295 109.5793 123.5464 119.0077 117.4424 112.5216 109.0846 108.6593 109.8774 110.1588 106.3386 122.2042 116.3271 121.4683 122.1612 118.1373 119.7004 111.2808 111.2906 111.0665 107.7274 107.6699 107.6276 119.1655 120.1533 120.6812 118.7197 120.8804 120.3998 110.3549 122.6199 127.0221 119.133 119.8289 121.0379 114.9826 121.6905 123.3241 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 -11.8661 104.3579 -132.4221 28.4082 151.6485 -87.8228 -11.3876 -131.2294 108.1594 28.405 -90.4736 149.1284 -174.0238 -0.4306 95.1038 -145.0746 -26.0895 -77.133 42.6887 161.6737 0.4679 -178.9354 173.4395 -5.9638 0.2702 -179.1454 -0.2792 179.0913 -0.0021 179.4027 -54.8756 -175.2089 64.7932 61.582 -58.7512 -178.7491 -177.4875 62.1792 -57.8187 -51.86 128.8387 -169.7613 10.9374 72.1359 -107.1653 -34.0035 84.1956 -150.5982 -152.1753 -33.9762 91.23 81.251 -160.5499 -35.3438 63.2392 -58.9061 -174.9616 177.0136 54.8684 -61.1871 -56.441 -178.5863 65.3583 -179.5131 58.2819 -57.2506 -58.1502 179.6448 64.1123 59.6453 -62.5597 -178.0923 -0.3473 179.8917 178.9641 -0.7969 -179.9605 -0.3448 0.6957 -179.6886 179.9625 -59.8726 60.0215 -58.2816 61.8833 -178.2226 58.5509 178.7158 -61.3901 -179.4116 0.6059 0.3627 -179.6197 -0.1572 179.7519 -179.7671 0.142 -179.9412 0.2082 0.0411 -179.8095 179.8408 -0.3096 -0.0687 179.7809 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00226 0.00280 0.00330 0.00358 0.00403 0.00595 0.00812 0.00852 0.00867 0.01324 0.01747 0.01784 0.02119 0.02293 0.02406 0.02511 0.02717 0.03025 0.03324 0.03555 0.03677 0.03752 0.03774 0.03857 0.03951 0.04268 0.04384 0.04572 0.04586 0.04767 0.05078 0.05232 0.05773 0.05934 0.07003 0.07235 0.07318 0.07438 0.08281 0.09009 0.09487 0.09877 0.10115 0.10580 0.10760 0.11297 0.11481 0.11564 0.11742 0.12142 0.12231 0.12260 0.13512 0.13756 0.15353 0.15930 0.16000 0.16170 0.17417 0.18256 0.18409 0.19386 0.20246 0.20792 0.21335 0.21771 0.22030 0.23299 0.24229 0.24538 0.24900 0.25641 0.25831 0.26172 0.27957 0.28767 0.29336 0.30048 0.30429 0.31437 0.32153 0.32262 0.32598 0.32741 0.32857 0.33110 0.33387 0.33566 0.33695 0.33998 0.34142 0.34290 0.35120 0.35226 0.36012 0.36258 0.36472 0.36738 0.37064 0.37220 0.37874 0.39557 0.41204 0.42674 0.45150 0.45740 0.46336 0.50246 0.50856 0.52090 0.60072 Angle between quadratic step and forces= 72.14 degrees. 1 2 0.00022583 0.00000004 0.00000003 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 3.32222 3.31676 2.66689 2.72344 2.69681 2.70916 2.56882 2.73829 2.55690 2.49815 2.49490 2.57814 2.92232 2.89425 2.87967 2.86567 2.07269 2.07275 2.05955 2.89615 2.07141 2.07397 2.06216 2.05391 2.64974 2.64104 2.89171 2.07145 2.06660 2.63290 2.62785 2.04434 2.06574 2.06924 2.06866 2.62553 2.04293 2.62556 2.04461 2.03733 2.03943 1.90398 1.88348 2.11771 1.91033 2.24867 1.78926 1.79226 1.86502 1.95460 1.91281 1.85828 1.94023 1.93156 1.76785 1.90510 1.90145 2.03035 1.92452 1.92552 1.79603 1.92606 1.88455 1.94300 1.98750 1.92185 1.96851 1.89517 1.88871 1.91933 1.91815 1.87114 1.94591 1.90726 1.88031 1.89211 1.92561 1.91252 2.15629 2.07708 2.04976 1.96387 1.90389 1.89646 1.91772 1.92263 1.85596 2.13287 2.03029 2.12002 2.13212 2.06188 2.08917 1.94222 1.94239 1.93848 1.88020 1.87919 1.87846 2.07983 2.09707 2.10629 2.07205 2.10976 2.10137 1.92606 2.14012 2.21695 2.07926 2.09141 2.11251 2.00683 2.12390 2.15241 -0.20710 1.82139 -2.31120 0.49582 2.64677 -1.53280 -0.19875 -2.29038 1.88774 0.49576 -1.57906 2.60278 -3.03729 -0.00751 1.65987 -2.53203 -0.45535 -1.34623 0.74506 2.82174 0.00817 -3.12301 3.02709 -0.10409 0.00472 -3.12668 -0.00487 3.12573 -0.00004 3.13117 -0.95776 -3.05797 1.13085 1.07481 -1.02540 -3.11976 -3.09774 1.08523 -1.00913 -0.90513 2.24866 -2.96289 0.19089 1.25901 -1.87039 -0.59347 1.46949 -2.62843 -2.65596 -0.59300 1.59226 1.41810 -2.80212 -0.61687 1.10373 -1.02811 -3.05366 3.08947 0.95763 -1.06792 -0.98508 -3.11692 1.14072 -3.13309 1.01721 -0.99921 -1.01491 3.13539 1.11897 1.04101 -1.09187 -3.10830 -0.00606 3.13970 3.12351 -0.01391 -3.14090 -0.00602 0.01214 -3.13616 3.14094 -1.04497 1.04757 -1.01721 1.08007 -3.11057 1.02191 3.11918 -1.07146 -3.13132 0.01058 0.00633 -3.13496 -0.00274 3.13726 -3.13753 0.00248 -3.14057 0.00363 0.00072 -3.13827 3.13881 -0.00540 -0.00120 3.13777 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00002 0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -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 0.00004 0.00005 -0.00003 0.00001 0.00005 -0.00000 0.00002 -0.00002 -0.00002 -0.00004 -0.00001 0.00000 -0.00000 -0.00001 -0.00006 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00002 -0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00010 0.00001 0.00008 -0.00003 -0.00002 -0.00003 0.00002 -0.00000 -0.00004 0.00000 0.00005 -0.00003 -0.00000 0.00002 0.00002 0.00001 -0.00002 -0.00000 0.00000 0.00002 -0.00001 0.00004 -0.00004 0.00004 -0.00003 0.00002 0.00000 -0.00001 -0.00002 0.00004 0.00003 -0.00003 0.00002 0.00002 -0.00008 0.00003 0.00002 -0.00004 0.00001 -0.00000 0.00002 -0.00001 -0.00002 0.00000 0.00000 -0.00005 0.00005 0.00002 0.00001 -0.00003 0.00002 0.00001 0.00000 -0.00002 -0.00001 -0.00001 -0.00004 0.00002 0.00002 -0.00001 -0.00001 0.00002 -0.00000 0.00004 -0.00004 -0.00001 -0.00002 0.00002 0.00003 -0.00001 -0.00002 -0.00007 -0.00012 -0.00005 0.00011 0.00011 0.00011 0.00000 0.00001 -0.00002 0.00007 0.00008 0.00012 -0.00006 -0.00011 -0.00002 0.00005 -0.00005 0.00005 0.00012 0.00002 0.00013 -0.00001 0.00006 -0.00008 0.00006 0.00002 -0.00009 0.00006 0.00001 0.00005 0.00005 -0.00003 0.00004 -0.00000 -0.00008 -0.00001 -0.00000 -0.00008 -0.00000 -0.00000 -0.00001 0.00004 0.00004 0.00006 0.00005 -0.00010 -0.00011 -0.00014 -0.00009 -0.00009 -0.00013 -0.00009 -0.00009 -0.00013 0.00031 0.00031 0.00034 0.00029 0.00028 0.00031 0.00030 0.00029 0.00032 0.00023 0.00024 0.00023 0.00022 0.00023 0.00022 0.00019 0.00020 0.00019 -0.00009 -0.00005 -0.00009 -0.00004 0.00006 0.00006 0.00005 0.00006 0.00006 0.00006 0.00006 0.00005 0.00005 0.00005 0.00004 0.00004 0.00004 0.00004 0.00002 -0.00000 -0.00002 -0.00002 -0.00004 -0.00002 -0.00005 0.00001 0.00004 0.00003 0.00006 0.00000 -0.00003 0.00002 -0.00000 0.00004 0.00005 -0.00003 0.00001 0.00005 -0.00000 0.00002 -0.00002 -0.00002 -0.00004 -0.00001 0.00000 -0.00000 -0.00001 -0.00006 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00002 -0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00010 0.00001 0.00008 -0.00003 -0.00002 -0.00003 0.00002 -0.00000 -0.00004 0.00000 0.00005 -0.00003 -0.00000 0.00002 0.00002 0.00001 -0.00002 -0.00000 0.00000 0.00002 -0.00001 0.00004 -0.00004 0.00004 -0.00003 0.00002 0.00000 -0.00001 -0.00002 0.00004 0.00003 -0.00003 0.00002 0.00002 -0.00008 0.00003 0.00002 -0.00004 0.00001 -0.00000 0.00002 -0.00001 -0.00002 0.00000 0.00000 -0.00005 0.00005 0.00002 0.00001 -0.00003 0.00002 0.00001 0.00000 -0.00002 -0.00001 -0.00001 -0.00004 0.00002 0.00002 -0.00001 -0.00001 0.00002 -0.00000 0.00004 -0.00004 -0.00001 -0.00002 0.00002 0.00003 -0.00001 -0.00002 -0.00007 -0.00012 -0.00005 0.00011 0.00011 0.00011 0.00000 0.00001 -0.00002 0.00007 0.00008 0.00012 -0.00006 -0.00011 -0.00002 0.00005 -0.00005 0.00005 0.00012 0.00002 0.00013 -0.00001 0.00006 -0.00008 0.00006 0.00002 -0.00009 0.00006 0.00001 0.00005 0.00005 -0.00003 0.00004 -0.00000 -0.00008 -0.00001 -0.00000 -0.00008 -0.00000 -0.00000 -0.00001 0.00004 0.00004 0.00006 0.00005 -0.00010 -0.00011 -0.00014 -0.00009 -0.00009 -0.00013 -0.00009 -0.00009 -0.00013 0.00031 0.00031 0.00034 0.00029 0.00028 0.00031 0.00030 0.00029 0.00032 0.00023 0.00024 0.00023 0.00022 0.00023 0.00022 0.00019 0.00020 0.00019 -0.00009 -0.00005 -0.00009 -0.00004 0.00006 0.00006 0.00005 0.00006 0.00006 0.00006 0.00006 0.00005 0.00005 0.00005 0.00004 0.00004 0.00004 0.00004 0.00002 -0.00000 -0.00002 -0.00002 -0.00004 -0.00002 -0.00005 0.00001 0.00004 0.00003 0.00006 0.00000 -0.00003 0.00002 -0.00000 3.32226 3.31681 2.66686 2.72345 2.69686 2.70916 2.56884 2.73827 2.55688 2.49811 2.49488 2.57815 2.92231 2.89424 2.87961 2.86567 2.07269 2.07275 2.05956 2.89614 2.07140 2.07397 2.06217 2.05392 2.64975 2.64106 2.89172 2.07145 2.06660 2.63290 2.62786 2.04434 2.06574 2.06924 2.06866 2.62552 2.04292 2.62554 2.04460 2.03733 2.03943 1.90399 1.88346 2.11761 1.91034 2.24875 1.78924 1.79225 1.86498 1.95463 1.91281 1.85824 1.94024 1.93160 1.76782 1.90510 1.90147 2.03037 1.92453 1.92550 1.79603 1.92607 1.88457 1.94299 1.98754 1.92182 1.96854 1.89513 1.88873 1.91933 1.91814 1.87112 1.94595 1.90729 1.88027 1.89214 1.92563 1.91244 2.15632 2.07710 2.04971 1.96388 1.90388 1.89648 1.91771 1.92262 1.85596 2.13287 2.03024 2.12007 2.13213 2.06189 2.08914 1.94224 1.94239 1.93848 1.88018 1.87918 1.87845 2.07979 2.09709 2.10630 2.07204 2.10975 2.10139 1.92606 2.14016 2.21692 2.07925 2.09139 2.11253 2.00686 2.12389 2.15239 -0.20717 1.82127 -2.31125 0.49593 2.64688 -1.53269 -0.19875 -2.29037 1.88772 0.49583 -1.57898 2.60290 -3.03735 -0.00763 1.65985 -2.53198 -0.45539 -1.34618 0.74518 2.82176 0.00830 -3.12302 3.02715 -0.10417 0.00478 -3.12665 -0.00496 3.12580 -0.00002 3.13122 -0.95771 -3.05800 1.13090 1.07480 -1.02548 -3.11977 -3.09774 1.08516 -1.00913 -0.90513 2.24865 -2.96286 0.19093 1.25907 -1.87033 -0.59357 1.46939 -2.62857 -2.65605 -0.59309 1.59214 1.41801 -2.80222 -0.61699 1.10404 -1.02780 -3.05332 3.08976 0.95791 -1.06761 -0.98478 -3.11663 1.14104 -3.13286 1.01745 -0.99898 -1.01470 3.13562 1.11919 1.04120 -1.09167 -3.10811 -0.00616 3.13966 3.12342 -0.01395 -3.14085 -0.00596 0.01220 -3.13610 3.14100 -1.04491 1.04763 -1.01715 1.08012 -3.11052 1.02194 3.11922 -1.07142 -3.13128 0.01060 0.00633 -3.13498 -0.00276 3.13722 -3.13755 0.00243 -3.14056 0.00367 0.00075 -3.13821 3.13881 -0.00543 -0.00117 3.13776 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000004 0.001449 0.000226 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.182604e-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 1.758 1.7552 1.4113 1.4412 1.4271 1.4336 1.3594 1.449 1.3531 1.322 1.3202 1.3643 1.5464 1.5316 1.5239 1.5164 1.0968 1.0968 1.0899 1.5326 1.0961 1.0975 1.0912 1.0869 1.4022 1.3976 1.5302 1.0962 1.0936 1.3933 1.3906 1.0818 1.0931 1.095 1.0947 1.3894 1.0811 1.3894 1.082 1.0781 1.0792 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 39 109.0903 107.9155 121.336 109.4539 128.8391 102.5173 102.6892 106.8577 111.9906 109.5962 106.4714 111.1672 110.67 101.2901 109.1541 108.9452 116.3306 110.2672 110.324 102.905 110.3553 107.9769 111.326 113.8754 110.1141 112.7871 108.585 108.215 109.9695 109.9016 107.2085 111.4922 109.2782 107.7337 108.4101 110.3295 109.5793 123.5464 119.0077 117.4424 112.5216 109.0846 108.6593 109.8774 110.1588 106.3386 122.2042 116.3271 121.4683 122.1612 118.1373 119.7004 111.2808 111.2906 111.0665 107.7274 107.6699 107.6276 119.1655 120.1533 120.6812 118.7197 120.8804 120.3998 110.3549 122.6199 127.0221 119.133 119.8289 121.0379 114.9826 121.6905 123.3241 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -11.8661 104.3579 -132.4221 28.4082 151.6485 -87.8228 -11.3876 -131.2294 108.1594 28.405 -90.4736 149.1284 -174.0238 -0.4306 95.1038 -145.0746 -26.0895 -77.133 42.6887 161.6737 0.4679 -178.9354 173.4395 -5.9638 0.2702 -179.1454 -0.2792 179.0913 -0.0021 179.4027 -54.8756 -175.2089 64.7932 61.582 -58.7512 -178.7491 -177.4875 62.1792 -57.8187 -51.86 128.8387 -169.7613 10.9374 72.1359 -107.1653 -34.0035 84.1956 -150.5982 -152.1753 -33.9762 91.23 81.251 -160.5499 -35.3438 63.2392 -58.9061 -174.9616 177.0136 54.8684 -61.1871 -56.441 -178.5863 65.3583 -179.5131 58.2819 -57.2506 -58.1502 179.6448 64.1123 59.6453 -62.5597 -178.0923 -0.3473 179.8917 178.9641 -0.7969 -179.9605 -0.3448 0.6957 -179.6886 179.9625 -59.8726 60.0215 -58.2816 61.8833 -178.2226 58.5509 178.7158 -61.3901 -179.4116 0.6059 0.3627 -179.6197 -0.1572 179.7519 -179.7671 0.142 -179.9412 0.2082 0.0411 -179.8095 179.8408 -0.3096 -0.0687 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2152.7288643667 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 -0.0471809369 0.000000 5.383319 0.000000 3.025047 6.716679 0.000000 4.596193 6.700624 2.279546 0.000000 4.450744 8.224949 2.879244 2.845097 0.000000 4.519847 9.003804 3.201761 3.918325 1.359359 0.000000 6.486404 10.281522 4.411044 4.105756 2.194656 2.265463 0.000000 3.192476 6.088182 1.411255 1.427090 2.476513 3.335875 4.311071 0.000000 4.442169 7.792372 1.441184 2.313703 3.215579 3.501083 4.030300 2.323584 0.000000 5.133470 7.413768 2.293263 1.433624 3.586267 4.337712 4.358584 2.313129 1.523854 0.000000 4.965804 8.286609 2.410555 3.673255 4.613871 4.621615 5.234122 3.599261 1.516446 2.582961 0.000000 3.439183 6.801887 2.453057 2.383166 1.449041 2.448745 3.603594 1.546424 3.307464 3.470836 4.689803 0.000000 2.772062 4.557518 2.405662 2.441469 3.819078 4.646934 5.790805 1.531574 3.511420 3.313146 4.465465 2.531641 0.000000 4.859742 8.927549 2.964612 4.790501 4.964420 4.551782 5.551733 4.354544 2.539421 3.934134 1.532576 5.158026 5.203580 0.000000 1.758043 4.012978 2.990195 3.762967 4.564027 5.112028 6.660927 2.585606 4.326938 4.482363 5.021648 3.249217 1.402184 5.427635 0.000000 4.042307 4.013478 3.534990 2.737583 4.744884 5.768058 6.555637 2.524859 4.326724 3.639552 5.252963 3.496019 1.397579 6.233665 2.392822 0.000000 5.915012 9.694206 4.358269 6.130949 6.494275 6.034171 6.972184 5.745299 3.902262 5.128732 2.546950 6.648617 6.413869 1.530228 6.510087 7.359790 0.000000 2.684126 2.717586 4.310851 4.869022 5.889398 6.475715 8.004451 3.864093 5.580352 5.583744 6.142277 4.513797 2.438647 6.568560 1.393268 2.774129 7.491580 0.000000 4.540967 2.727069 4.710883 4.120803 6.031843 7.010258 7.915132 3.825034 5.581343 4.926756 6.336342 4.696973 2.440499 7.257072 2.784856 1.390601 8.249917 2.418957 0.000000 5.729914 9.095550 3.720865 3.021880 1.353055 2.214443 1.320244 3.272487 3.570002 3.613979 4.987189 2.527774 4.679461 5.531254 5.647592 5.343878 7.023670 6.937950 6.689657 0.000000 3.987549 1.755153 5.006922 4.996643 6.503098 7.297862 8.542922 4.333078 6.097595 5.753013 6.709413 5.098293 2.802396 7.387227 2.399639 2.391858 8.293545 1.389369 1.389384 7.373094 0.000000 5.799271 10.166465 4.081010 4.480026 2.091507 1.321965 1.364293 4.263959 3.932590 4.690194 4.977716 3.483088 5.702370 4.933880 6.318085 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6.209580 6.489433 7.719520 5.194418 5.868996 8.790375 7.727109 2.481943 9.870465 9.617802 8.652708 4.292595 0.000000 6.208615 8.930034 4.139211 2.795364 2.136770 3.239200 2.149290 3.418957 3.928467 3.530346 5.389762 2.853462 4.687569 6.169637 5.822882 5.072101 7.634786 7.015780 6.398777 1.078110 7.248535 3.154705 3.446607 4.527168 3.298635 5.990951 5.614758 2.733770 3.825353 5.879674 6.214662 4.547981 8.281152 7.851395 8.108797 7.906159 6.919384 0.000000 6.417493 11.058197 4.827015 5.468593 3.131956 2.100303 2.154942 5.203911 4.606860 5.526591 5.417809 4.469789 6.623893 5.119020 7.132990 7.689636 6.401012 8.512728 8.988331 3.137650 9.337434 1.079218 3.590954 6.553967 5.515701 6.405287 5.682138 5.178127 4.632243 4.243262 5.145337 7.615471 6.527020 6.660491 7.270416 9.042161 9.829200 4.167434 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 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0.3642869 0.1455001 0.1296010 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= 2.38D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 7.47D-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= 616 615 616 616 616 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1817.24486035412 -1817.24486035 1 1.811393550359e+03 -8.581445582436e+03 2.800125488293e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605233232 LenY= 6604843232 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 12050 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 6606028800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 800000000 NMat= 117 IRICut= 292 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 117 NMatS0= 117 NMatT0= 0 NMatD0= 117 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 77.77% of shell-pairs survive, threshold= 0.20 IRatSp=78. 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= 2.60D+02 5.93D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 4.54D-14 1.00D-09 XBig12= 5.41D+01 8.85D-01. 117 vectors produced by pass 2 Test12= 4.54D-14 1.00D-09 XBig12= 4.95D-01 4.92D-02. 117 vectors produced by pass 3 Test12= 4.54D-14 1.00D-09 XBig12= 2.80D-03 3.36D-03. 117 vectors produced by pass 4 Test12= 4.54D-14 1.00D-09 XBig12= 8.17D-06 2.34D-04. 108 vectors produced by pass 5 Test12= 4.54D-14 1.00D-09 XBig12= 1.74D-08 1.21D-05. 47 vectors produced by pass 6 Test12= 4.54D-14 1.00D-09 XBig12= 2.54D-11 3.49D-07. 3 vectors produced by pass 7 Test12= 4.54D-14 1.00D-09 XBig12= 3.37D-14 1.76D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 743 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 224.03 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 288.846 -1.682 182.585 8.343 19.057 200.649 393.585 -5.161 261.990 10.770 47.563 338.516 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT119179.700S Thu Sep 2 07:57:25 2021 -101.56899 -101.56536 -19.15994 -19.14987 -14.40873 -14.34374 -14.31151 -10.31429 -10.26466 -10.26092 -10.24391 -10.24180 -10.24121 -10.23597 -10.22244 -10.21810 -10.21131 -10.20758 -10.20660 -10.18083 -10.16949 -10.16192 -9.48353 -9.48026 -7.24818 -7.24500 -7.23835 -7.23797 -7.23513 -7.23442 -1.12216 -1.08794 -1.02301 -0.92670 -0.91594 -0.88961 -0.85824 -0.84717 -0.82727 -0.79230 -0.76949 -0.75392 -0.74179 -0.69977 -0.66262 -0.64267 -0.63703 -0.62691 -0.61204 -0.60311 -0.58978 -0.55993 -0.54960 -0.53811 -0.51550 -0.50401 -0.49625 -0.48500 -0.47674 -0.47251 -0.46155 -0.45649 -0.44968 -0.44356 -0.43449 -0.43162 -0.42538 -0.42265 -0.41188 -0.40094 -0.39683 -0.38929 -0.38451 -0.37659 -0.36736 -0.35135 -0.33929 -0.33835 -0.33620 -0.33485 -0.33269 -0.32238 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23.93176 23.94903 23.96870 23.97370 24.02093 24.05572 24.14149 25.82359 25.95953 26.10793 26.37588 26.58629 26.76420 35.48973 35.54493 35.68243 49.96451 50.00254 215.75781 215.84216 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 0.506691 0.426994 0.258608 -0.002261 0.100603 -0.019711 -0.120681 -0.478435 0.353316 -0.430976 -0.699382 -0.732545 0.191271 -0.024392 -0.514439 -0.305030 -0.635510 -0.143654 -0.829414 -0.064492 0.509371 -0.065463 0.199047 0.163705 0.185286 0.156479 0.150926 0.181053 0.210805 0.141926 0.167366 0.150818 0.141890 0.132170 0.134895 0.164787 0.150701 0.152493 0.135186 -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 0.506691 0.426994 0.258608 -0.002261 0.100603 -0.019711 -0.120681 -0.478435 0.552363 -0.081985 -0.391976 -0.340687 0.191271 0.284899 -0.514439 -0.154212 -0.226556 0.021133 -0.678712 0.088001 0.509371 0.069723 -0.00000 -4.69824076e-01 2.14084302e-01 -1.01298488e+00 2.88845529e+02 -1.68165455e+00 1.82584684e+02 8.34267420e+00 1.90566115e+01 2.00649471e+02 -3.8973 0.0015 0.0017 0.0022 1.6515 1.9506 25.9560 35.8189 45.8630 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 25.9503 35.8185 45.8619 50.2288 65.6659 74.2216 84.2676 104.6426 107.4010 151.7710 159.5289 171.4101 196.3082 201.1342 245.2244 253.9667 258.8725 297.6956 330.9258 331.0961 374.5017 379.4270 403.2986 408.6729 461.4113 490.0432 505.4797 528.2998 575.8642 629.7605 659.0932 679.8569 681.3298 693.3586 723.2800 753.4205 758.8923 805.9413 816.1683 843.4483 857.9170 861.3386 888.3684 897.3078 905.5037 905.9779 925.1214 972.2971 981.8041 988.3549 1017.4508 1019.4099 1030.9145 1041.0242 1058.3919 1071.6451 1083.1329 1114.9146 1121.7302 1145.0573 1156.4713 1157.8472 1170.1442 1182.6668 1210.4201 1224.7877 1233.2871 1248.9212 1275.9294 1287.1796 1297.2763 1304.2812 1307.5517 1340.8140 1342.3746 1356.3919 1376.2276 1386.4882 1393.7986 1400.0246 1408.4629 1417.5121 1438.0641 1452.5681 1475.4509 1477.3691 1495.5959 1496.9771 1501.9708 1509.1728 1510.2516 1538.5955 1591.4849 1622.5919 3004.6744 3008.9282 3014.9766 3019.3872 3021.0069 3046.7068 3061.4080 3081.5750 3084.2873 3086.6934 3112.5817 3162.5838 3197.1045 3210.7801 3214.0416 3246.1420 3259.8429 6.8924 5.9049 6.1195 5.7348 3.1189 3.0010 2.6288 4.8421 3.8348 4.9767 5.6309 6.4051 3.0537 13.0618 4.4806 1.9070 2.3219 5.1476 5.1343 6.3658 4.6273 3.0018 6.2161 3.0241 3.6237 3.0149 4.7158 5.0640 4.3969 4.0853 3.5986 5.6563 4.4435 3.8231 5.2148 4.6135 1.1738 6.4733 5.2772 1.4476 1.4598 1.8828 1.4204 1.4011 1.7181 2.0791 3.1285 6.0050 2.7965 1.6471 3.0478 2.5168 3.4845 3.3594 3.2511 2.9079 3.1984 2.4906 2.9312 2.3839 2.8786 2.0836 1.6960 2.1590 1.7197 1.7001 1.7008 2.1285 1.3056 1.4389 1.2790 3.1050 6.1336 1.2873 1.4839 1.5772 1.2495 2.0034 2.0526 1.4793 2.6537 1.2729 1.5763 2.2600 1.3877 1.0901 2.4986 1.0472 1.0389 1.0914 1.0930 4.0469 7.5931 6.2969 1.0618 1.0683 1.0379 1.0689 1.0815 1.0928 1.1007 1.0650 1.1028 1.0998 1.0990 1.1011 1.0886 1.0943 1.0930 1.0971 1.0998 0.0027 0.0045 0.0076 0.0085 0.0079 0.0097 0.0110 0.0312 0.0261 0.0675 0.0844 0.1109 0.0693 0.3113 0.1588 0.0725 0.0917 0.2688 0.3313 0.4112 0.3824 0.2546 0.5957 0.2976 0.4545 0.4266 0.7099 0.8327 0.8591 0.9546 0.9210 1.5404 1.2153 1.0829 1.6073 1.5430 0.3983 2.4773 2.0712 0.6067 0.6330 0.8230 0.6605 0.6647 0.8300 1.0055 1.5775 3.3448 1.5883 0.9480 1.8589 1.5410 2.1819 2.1450 2.1457 1.9676 2.2108 1.8240 2.1731 1.8416 2.2683 1.6457 1.3682 1.7792 1.4845 1.5026 1.5241 1.9561 1.2523 1.4047 1.2682 3.1121 6.1786 1.3635 1.5755 1.7096 1.3943 2.2691 2.3493 1.7083 3.1016 1.5069 1.9206 2.8095 1.7799 1.4018 3.2929 1.3826 1.3808 1.4646 1.4688 5.6445 11.3312 9.7677 5.6481 5.6988 5.5585 5.7414 5.8152 5.9764 6.0778 5.9583 6.1811 6.1738 6.2732 6.4885 6.5556 6.6468 6.6522 6.8113 6.8860 0.1707 0.3616 0.3479 1.3415 1.9494 0.3115 0.0930 0.4651 1.9938 0.2934 1.1430 0.0598 0.6565 1.0967 0.7931 1.3721 0.9992 1.0712 0.5985 2.2733 0.9223 0.9030 4.0540 0.0769 6.1408 9.2912 21.7687 5.6050 2.9648 10.2600 4.2737 10.3917 20.1861 16.8245 0.5234 6.1478 2.1323 58.6806 18.3673 21.8324 19.3334 16.8675 13.1842 5.7866 9.1274 4.4473 21.3743 1.6922 35.3665 9.7140 40.7386 5.1204 47.4744 45.9707 30.5232 36.8725 19.2398 37.9046 46.1002 13.8501 82.2269 33.4221 15.9378 58.8043 13.7790 7.3114 36.6392 59.5334 3.9806 10.4039 0.5483 35.2524 6.0589 0.5995 1.0390 0.4776 5.6373 5.9915 3.8353 3.1264 26.8352 3.4708 1.8059 36.3364 5.3867 2.2617 63.9507 2.1273 8.2459 2.7072 8.3611 66.3643 22.1026 74.1267 1.9313 35.9848 39.0749 7.5579 40.7954 30.9231 0.4049 13.3557 60.4020 35.9012 23.9194 0.0227 0.0766 1.8312 0.6824 2.6185 1.2334 0.04 -0.15 0.06 0.06 0.23 -0.06 0.01 -0.08 0.02 0.02 -0.08 0.02 0.05 -0.03 0.02 0.03 -0.01 0.02 0.07 0.05 0.02 0.02 -0.08 0.02 -0.04 -0.02 -0.02 -0.05 -0.06 -0.00 -0.15 -0.01 -0.04 0.04 -0.08 0.02 0.02 -0.07 0.03 -0.17 0.05 -0.06 0.03 -0.07 0.03 0.02 0.00 0.00 -0.32 0.07 -0.08 0.04 0.02 0.01 0.03 0.08 -0.02 0.07 0.00 0.01 0.04 0.10 -0.02 0.04 0.03 0.02 -0.00 0.04 -0.05 -0.09 -0.09 0.01 -0.05 -0.03 -0.02 -0.18 -0.08 -0.03 -0.17 0.03 -0.06 0.07 -0.09 0.01 0.04 -0.09 0.02 -0.12 0.14 -0.08 -0.13 -0.01 -0.04 0.01 -0.00 0.00 -0.33 0.11 -0.09 -0.36 0.13 -0.10 -0.37 -0.02 -0.05 0.05 0.02 0.01 0.03 0.14 -0.04 0.09 -0.00 0.01 0.03 0.06 0.03 0.00 -0.15 0.03 -0.02 0.04 0.03 -0.03 -0.02 -0.05 -0.05 -0.02 -0.05 -0.00 0.06 0.01 -0.09 0.11 0.06 0.06 0.24 0.10 -0.03 -0.03 -0.04 -0.03 -0.04 -0.05 -0.06 -0.01 -0.05 0.03 -0.05 -0.03 -0.01 -0.03 -0.06 -0.03 -0.03 -0.02 0.12 -0.11 -0.04 -0.02 -0.07 0.01 -0.04 0.04 -0.04 0.24 -0.12 -0.03 -0.01 -0.05 0.03 -0.04 0.06 -0.02 0.09 0.14 0.04 -0.03 0.01 0.01 -0.05 0.22 0.11 -0.04 -0.07 -0.07 -0.07 0.00 -0.02 -0.08 -0.00 -0.07 0.04 0.00 0.02 -0.00 -0.06 -0.06 0.06 -0.05 -0.12 -0.07 -0.09 -0.06 0.09 -0.19 -0.08 0.14 -0.06 -0.02 -0.05 0.07 -0.06 0.31 -0.16 -0.03 0.24 -0.17 -0.05 0.28 -0.04 0.01 -0.00 -0.09 0.05 -0.05 0.11 -0.03 0.17 0.12 0.01 -0.10 0.28 0.15 -0.12 -0.12 0.13 -0.02 -0.00 -0.11 -0.04 0.07 0.05 0.00 0.01 0.10 0.03 0.03 0.02 0.12 0.08 -0.09 -0.04 -0.07 -0.12 -0.00 0.04 0.09 -0.00 0.02 0.07 0.03 -0.02 0.08 0.02 0.01 -0.01 0.03 0.07 0.12 -0.01 0.00 0.06 0.07 0.08 -0.06 -0.06 -0.06 0.07 0.03 0.06 0.01 0.18 0.05 -0.19 -0.06 -0.06 0.02 0.03 0.05 -0.04 -0.07 -0.06 -0.00 -0.02 -0.01 -0.03 0.08 0.01 -0.17 -0.02 0.03 0.12 0.05 -0.04 0.03 0.05 -0.06 0.12 0.03 0.02 -0.02 0.01 -0.05 -0.04 -0.01 0.06 0.19 0.10 0.12 0.12 0.04 0.03 -0.03 0.06 0.19 -0.04 0.06 0.10 0.01 0.21 0.10 -0.23 0.19 -0.07 -0.21 0.21 0.10 -0.23 -0.10 -0.11 0.02 0.07 0.10 -0.08 -0.15 -0.11 0.07 0.13 0.03 -0.27 0.02 -0.10 0.03 -0.00 -0.09 0.08 0.03 0.05 -0.03 0.02 0.06 -0.04 -0.05 -0.01 -0.00 -0.08 -0.12 0.10 -0.02 -0.11 0.14 0.01 0.06 -0.05 0.04 0.05 -0.02 0.07 0.04 -0.03 0.02 0.05 -0.06 -0.04 0.03 -0.06 0.01 0.09 -0.05 0.01 0.12 -0.10 0.01 -0.02 0.00 0.01 0.18 -0.09 -0.03 0.12 -0.18 0.01 -0.07 0.04 0.01 0.15 -0.06 -0.01 -0.00 0.03 0.01 0.01 0.01 -0.07 -0.18 0.18 0.04 0.06 0.00 0.10 0.05 -0.06 0.08 0.02 0.00 0.01 0.02 -0.08 0.01 0.03 -0.07 -0.05 0.05 -0.11 -0.08 -0.01 -0.07 0.02 0.16 -0.07 0.01 0.15 -0.08 0.02 0.27 -0.13 -0.04 0.18 -0.20 -0.04 0.09 -0.20 -0.05 0.08 -0.20 0.01 -0.16 0.09 0.01 0.22 -0.08 0.02 0.07 -0.04 -0.09 -0.27 0.27 0.02 -0.03 -0.01 -0.01 -0.01 0.05 -0.02 0.02 -0.05 0.00 -0.01 -0.02 -0.02 0.02 0.01 -0.01 0.15 -0.08 -0.03 -0.03 0.02 -0.01 0.01 -0.03 0.07 -0.06 0.02 0.15 -0.09 -0.00 0.12 -0.07 -0.01 -0.02 0.03 -0.00 -0.00 0.03 -0.03 -0.11 -0.02 0.06 0.01 -0.01 -0.01 -0.01 0.07 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Gaussian 16 2-Sep-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C15H17Cl2N3O2)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 325.08539999999977 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oldchk=/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RR/gas/CONF117/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read ou 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction propiconazole_RR CONF117 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 35 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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2.766524 6.172723 3.601849 3.351949 7.654110 4.669111 4.477371 2.764074 5.021010 4.144765 4.137103 4.619876 4.422928 5.828492 6.239213 0.000000 2.740089 6.664468 2.762204 3.335136 2.059240 2.538928 4.226599 2.177296 3.883949 4.315541 5.090746 1.086884 2.758801 5.285038 2.978097 3.914592 6.730657 4.212350 4.926900 3.341205 5.032897 3.783486 3.887717 4.978877 5.024788 5.387764 5.957912 1.779624 0.000000 5.331991 9.713402 3.335006 5.015479 4.679196 4.063358 4.914407 4.642188 2.765313 4.217433 2.156140 5.170281 5.717136 1.096166 6.018299 6.795825 2.164215 7.257473 7.921655 5.132217 8.107822 4.219825 2.539279 4.689263 4.589157 3.066055 2.506214 6.199677 5.315076 0.000000 3.891019 8.264990 2.600063 4.744595 4.718252 4.264444 5.674957 3.997749 2.749691 4.174000 2.148765 4.716545 4.682578 1.093596 4.673740 5.844549 2.165864 5.798190 6.788720 5.529140 6.751850 4.909556 3.058492 4.417073 4.909584 2.509187 3.060312 5.764278 4.645905 1.752709 0.000000 4.902643 4.870291 3.773955 2.304423 4.677460 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7.248535 3.154705 3.446607 4.527168 3.298635 5.990951 5.614758 2.733770 3.825353 5.879674 6.214662 4.547981 8.281152 7.851395 8.108797 7.906159 6.919384 0.000000 6.417493 11.058197 4.827015 5.468593 3.131956 2.100303 2.154942 5.203911 4.606860 5.526591 5.417809 4.469789 6.623893 5.119020 7.132990 7.689636 6.401012 8.512728 8.988331 3.137650 9.337434 1.079218 3.590954 6.553967 5.515701 6.405287 5.682138 5.178127 4.632243 4.243262 5.145337 7.615471 6.527020 6.660491 7.270416 9.042161 9.829200 4.167434 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:-1.0317,.6472,2.2973;-5.7979,.0992,-.1447;.9008,.5767,-.029;.6371,-.9968,-1.6571;2.1345,-1.9564,.5636;2.9319,-1.3722,1.4966;4.1828,-2.3694,-.1075;.243,-.6339,-.3344;1.9099,.8295,-1.0264;1.3138,.1251,-2.2391;2.1199,2.3259,-1.1536;.6955,-1.788,.5901;-1.2725,-.4319,-.2447;2.6535,2.9621,.1345;-1.9153,.1258,.8696;-2.0743,-.8325,-1.3171;2.8519,4.4737,.0031;-3.2982,.2918,.9041;-3.4564,-.6793,-1.3057;2.9033,-2.539,-.3852;-4.056,-.1118,-.1883;4.1452,-1.6506,1.0515;2.8423,.3385,-.7221;.5996,.7709,-2.7644;2.0583,-.2565,-2.9377;1.167,2.7899,-1.4334;2.8224,2.5049,-1.9776;.2187,-2.7089,.2504;.4048,-1.5849,1.6175;3.6023,2.4837,.4041;1.9563,2.7428,.9479;-1.5905,-1.2691,-2.1806;3.2319,4.9062,.9324;3.5651,4.7135,-.7924;1.9085,4.9751,-.2353;-3.7711,.73,1.7719;-4.0568,-.9932,-2.1493;2.4864,-3.0507,-1.2377;5.0301,-1.3345,1.5821; 0.3642869 0.1455001 0.1296010 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= 2.38D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 7.47D-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= 616 615 616 616 616 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1817.24486035409 -1817.24486035 1 1.811393550515e+03 -8.581445578908e+03 2.800125484609e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605233232 LenY= 6604843232 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 Cl Cl O O N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.506691 0.426994 0.258608 -0.002261 0.100603 -0.019711 -0.120681 -0.478435 0.353316 -0.430976 -0.699382 -0.732545 0.191271 -0.024392 -0.514440 -0.305030 -0.635510 -0.143654 -0.829413 -0.064492 0.509372 -0.065463 0.199047 0.163705 0.185286 0.156479 0.150926 0.181053 0.210805 0.141926 0.167366 0.150818 0.141890 0.132170 0.134895 0.164787 0.150701 0.152493 0.135186 -0.00000 -1.1942 0.5441 -2.5748 2.8899 -158.9357 -144.5220 -141.0492 10.9806 -0.8134 0.0853 -10.7668 3.6469 7.1198 10.9806 -0.8134 0.0853 -17.9115 -2.3522 -17.1129 -21.4008 52.3032 13.2112 -6.7980 1.9672 0.2801 -11.8365 -8047.9801 -2753.5898 -1343.3463 226.6232 124.1557 39.9522 30.2930 -23.2383 35.8999 -1882.3556 -1438.4413 -673.0710 -4.2331 5.1761 11.3421 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DUBNIO PAULAPLA 2021-09-02T00:00:00.000 0 Wavefunction propiconazole_RR CONF117 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1817.2448604 RMSD=7.546e-09 Dipole=-0.2397696,-0.3875214,-1.0416551 Quadrupole=6.4494394,-11.4898406,5.0404011,-3.5806511,-0.528928,-2.0327625 PG=C01 [X(C15H17Cl2N3O2)] 0 0.0554596399 -1.4215108728 2.1408037097 0 1.5593933103 -5.426200093 -1.1273411883 0 -0.8661217691 0.6974629632 0.1884846153 0 0.4005774011 1.1526318871 -1.6512496845 0 1.2466733313 2.5987242612 0.6482095753 0 0.6257609613 3.0469638967 1.7713323646 0 0.9043798566 4.7363675207 0.2878873571 0 0.4116285364 0.5058219101 -0.3792034896 0 -1.5805590167 1.6845887949 -0.5810431386 0 -0.9564658278 1.4979123335 -1.9586466186 0 -3.0692901721 1.4161478069 -0.4750784741 0 1.5226176964 1.1899476864 0.4509186529 0 0.6900386308 -0.9933100752 -0.5234560967 0 -3.5974079367 1.5570106788 0.9567166189 0 0.5556404506 -1.9110856957 0.5280879774 0 1.1153290782 -1.4877786633 -1.7595210049 0 -5.0976410838 1.2732741243 1.0586529709 0 0.8184974927 -3.2673988064 0.3477608264 0 1.3858662708 -2.8364136911 -1.9638825968 0 1.3960418522 3.6228414985 -0.2233579611 0 1.229995765 -3.7171940244 -0.9007177702 0 0.4463891026 4.3297496525 1.5069865986 0 -1.3443047386 2.6812536178 -0.1887983089 0 -1.4420632613 0.6831313403 -2.5094694988 0 -0.9441322765 2.4042337021 -2.5638280111 0 -3.269695418 0.4059193652 -0.8503131638 0 -3.592419327 2.1180865498 -1.1369846982 0 2.4685398296 1.0792577254 -0.0818126528 0 1.6004796907 0.7273725189 1.4313666306 0 -3.3840283152 2.5691631659 1.3194786783 0 -3.039890471 0.874293361 1.6040371372 0 1.2277919653 -0.7886095832 -2.5773511844 0 -5.4523729873 1.3787333433 2.0872460319 0 -5.6759176789 1.9622763916 0.4342434797 0 -5.3287030049 0.2548894807 0.7302531587 0 0.7020392968 -3.9573673696 1.1718349429 0 1.7102702644 -3.1973999033 -2.9308827303 0 1.8496155866 3.4988710612 -1.1935244583 0 -0.0203229277 4.9950810059 2.2170755501 Gaussian 16 2-Sep-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C15H17Cl2N3O2)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=checkguess=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:.0555,-1.4215,2.1408;1.5594,-5.4262,-1.1273;-.8661,.6975,.1885;.4006,1.1526,-1.6513;1.2467,2.5987,.6482;.6258,3.047,1.7713;.9044,4.7364,.2879;.4116,.5058,-.3792;-1.5806,1.6846,-.581;-.9565,1.4979,-1.9586;-3.0693,1.4161,-.4751;1.5226,1.1899,.4509;.69,-.9933,-.5235;-3.5974,1.557,.9567;.5556,-1.9111,.5281;1.1153,-1.4878,-1.7595;-5.0976,1.2733,1.0587;.8185,-3.2674,.3478;1.3859,-2.8364,-1.9639;1.396,3.6228,-.2234;1.23,-3.7172,-.9007;.4464,4.3297,1.507;-1.3443,2.6813,-.1888;-1.4421,.6831,-2.5095;-.9441,2.4042,-2.5638;-3.2697,.4059,-.8503;-3.5924,2.1181,-1.137;2.4685,1.0793,-.0818;1.6005,.7274,1.4314;-3.384,2.5692,1.3195;-3.0399,.8743,1.604;1.2278,-.7886,-2.5774;-5.4524,1.3787,2.0872;-5.6759,1.9623,.4342;-5.3287,.2549,.7303;.702,-3.9574,1.1718;1.7103,-3.1974,-2.9309;1.8496,3.4989,-1.1935;-.0203,4.9951,2.2171; oldchk=/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RR/gas/CONF117/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum propiconazole_RR CONF117 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 35 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2152.7288643667 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 -0.0471809369 0.000000 5.383319 0.000000 3.025047 6.716679 0.000000 4.596193 6.700624 2.279546 0.000000 4.450744 8.224949 2.879244 2.845097 0.000000 4.519847 9.003804 3.201761 3.918325 1.359359 0.000000 6.486404 10.281522 4.411044 4.105756 2.194656 2.265463 0.000000 3.192476 6.088182 1.411255 1.427090 2.476513 3.335875 4.311071 0.000000 4.442169 7.792372 1.441184 2.313703 3.215579 3.501083 4.030300 2.323584 0.000000 5.133470 7.413768 2.293263 1.433624 3.586267 4.337712 4.358584 2.313129 1.523854 0.000000 4.965804 8.286609 2.410555 3.673255 4.613871 4.621615 5.234122 3.599261 1.516446 2.582961 0.000000 3.439183 6.801887 2.453057 2.383166 1.449041 2.448745 3.603594 1.546424 3.307464 3.470836 4.689803 0.000000 2.772062 4.557518 2.405662 2.441469 3.819078 4.646934 5.790805 1.531574 3.511420 3.313146 4.465465 2.531641 0.000000 4.859742 8.927549 2.964612 4.790501 4.964420 4.551782 5.551733 4.354544 2.539421 3.934134 1.532576 5.158026 5.203580 0.000000 1.758043 4.012978 2.990195 3.762967 4.564027 5.112028 6.660927 2.585606 4.326938 4.482363 5.021648 3.249217 1.402184 5.427635 0.000000 4.042307 4.013478 3.534990 2.737583 4.744884 5.768058 6.555637 2.524859 4.326724 3.639552 5.252963 3.496019 1.397579 6.233665 2.392822 0.000000 5.915012 9.694206 4.358269 6.130949 6.494275 6.034171 6.972184 5.745299 3.902262 5.128732 2.546950 6.648617 6.413869 1.530228 6.510087 7.359790 0.000000 2.684126 2.717586 4.310851 4.869022 5.889398 6.475715 8.004451 3.864093 5.580352 5.583744 6.142277 4.513797 2.438647 6.568560 1.393268 2.774129 7.491580 0.000000 4.540967 2.727069 4.710883 4.120803 6.031843 7.010258 7.915132 3.825034 5.581343 4.926756 6.336342 4.696973 2.440499 7.257072 2.784856 1.390601 8.249917 2.418957 0.000000 5.729914 9.095550 3.720865 3.021880 1.353055 2.214443 1.320244 3.272487 3.570002 3.613979 4.987189 2.527774 4.679461 5.531254 5.647592 5.343878 7.023670 6.937950 6.689657 0.000000 3.987549 1.755153 5.006922 4.996643 6.503098 7.297862 8.542922 4.333078 6.097595 5.753013 6.709413 5.098293 2.802396 7.387227 2.399639 2.391858 8.293545 1.389369 1.389384 7.373094 0.000000 5.799271 10.166465 4.081010 4.480026 2.091507 1.321965 1.364293 4.263959 3.932590 4.690194 4.977716 3.483088 5.702370 4.933880 6.318085 6.705310 6.346599 7.694084 8.017696 2.096581 8.435898 0.000000 4.921287 8.662744 2.075193 2.742273 2.724071 2.803037 3.083392 2.802153 1.096819 2.164042 2.158246 3.294310 4.213427 2.766333 5.021285 5.088988 4.198342 6.352328 6.406981 2.897806 6.933541 2.966447 0.000000 5.319505 6.945715 2.758781 2.086216 4.568341 5.309319 5.455247 2.829425 2.177367 1.096849 2.706276 4.220201 3.361631 4.174161 4.466267 3.437372 5.142277 5.374066 4.547752 4.682205 5.393593 5.744214 3.063913 0.000000 6.145654 8.345468 3.239503 2.051231 3.892896 4.655242 4.121665 3.196035 2.203262 1.089869 3.139345 4.080201 4.286833 4.489086 5.516452 4.476165 5.626106 6.614501 5.766560 3.526928 6.705568 4.713034 2.424385 1.792508 0.000000 4.831453 7.576969 2.634628 3.830141 5.239423 5.387274 6.121371 3.712691 2.135576 2.787810 1.096141 5.027342 4.212383 2.167432 4.679925 4.862221 2.781698 5.625119 5.781610 5.701821 6.103264 5.895981 3.053175 2.483925 3.512497 0.000000 6.048113 9.135509 3.347796 4.140120 5.180227 5.207126 5.395077 4.382468 2.131800 2.829840 1.097498 5.435668 5.328851 2.167583 6.017732 5.962609 2.792888 7.117873 7.072069 5.289967 7.573771 5.309803 2.504043 2.926917 3.021785 1.765743 0.000000 4.125145 6.651365 3.367313 2.597111 2.081987 3.271368 3.994712 2.155958 4.124422 3.927905 5.561988 1.091249 2.766524 6.172723 3.601849 3.351949 7.654110 4.669111 4.477371 2.764074 5.021010 4.144765 4.137103 4.619876 4.422928 5.828492 6.239213 0.000000 2.740089 6.664468 2.762204 3.335136 2.059240 2.538928 4.226599 2.177296 3.883949 4.315541 5.090746 1.086884 2.758801 5.285038 2.978097 3.914592 6.730657 4.212350 4.926900 3.341205 5.032897 3.783486 3.887717 4.978877 5.024788 5.387764 5.957912 1.779624 0.000000 5.331991 9.713402 3.335006 5.015479 4.679196 4.063358 4.914407 4.642188 2.765313 4.217433 2.156140 5.170281 5.717136 1.096166 6.018299 6.795825 2.164215 7.257473 7.921655 5.132217 8.107822 4.219825 2.539279 4.689263 4.589157 3.066055 2.506214 6.199677 5.315076 0.000000 3.891019 8.264990 2.600063 4.744595 4.718252 4.264444 5.674957 3.997749 2.749691 4.174000 2.148765 4.716545 4.682578 1.093596 4.673740 5.844549 2.165864 5.798190 6.788720 5.529140 6.751850 4.909556 3.058492 4.417073 4.909584 2.509187 3.060312 5.764278 4.645905 1.752709 0.000000 4.902643 4.870291 3.773955 2.304423 4.677460 5.829675 6.232139 2.678344 4.241320 3.222105 5.267392 3.629329 2.132971 6.424494 3.369791 1.081819 7.581754 3.855930 2.143556 5.003048 3.374568 6.594695 4.935668 3.049386 3.861565 4.963562 5.810161 3.355011 4.301967 6.908604 6.201804 0.000000 6.179034 10.286183 5.010302 6.948705 6.959628 6.310825 7.410783 6.421204 4.712139 6.049515 3.499427 7.166847 7.083190 2.179627 7.024963 8.133217 1.093142 7.996010 8.996701 7.568071 8.919106 6.621223 4.873722 6.139726 6.558077 3.786780 3.794962 8.217990 7.113169 2.506918 2.511578 8.430922 0.000000 6.871030 10.458387 4.979386 6.475230 6.955078 6.532649 7.142641 6.311987 4.228461 5.311759 2.814184 7.239867 7.083649 2.181151 7.337851 7.926949 1.094996 8.338730 8.868327 7.294006 9.040473 6.651191 4.434860 5.312926 5.619035 3.140420 2.614192 8.208424 7.447496 2.530753 3.082331 8.018621 1.767176 0.000000 5.812846 9.119830 4.517080 6.269143 6.981108 6.658466 7.689646 5.851946 4.220441 5.281264 2.811813 6.920474 6.273360 2.178116 6.273581 7.124705 1.094689 7.095131 7.867653 7.581205 7.839263 7.110520 4.754716 5.077909 5.890256 2.600098 3.157968 7.882641 6.980571 3.079742 2.527018 7.417329 1.766281 1.767300 0.000000 2.790615 2.859849 5.009347 5.845749 6.599481 7.030354 8.740900 4.733933 6.333601 6.504662 6.768302 5.261931 3.414644 6.995705 2.150142 3.855194 7.810807 1.081072 3.399541 7.738719 2.152184 8.297831 7.078851 6.299477 7.558772 6.237149 7.790004 5.482677 4.777169 7.701516 6.126482 4.936987 8.196874 8.732958 7.369393 0.000000 5.622649 2.871076 5.615889 4.719696 6.827875 7.891709 8.599686 4.680960 6.339173 5.486591 7.082372 5.542618 3.419735 8.117222 3.866814 2.156119 9.069233 3.398479 1.081960 7.344734 2.149981 8.828933 7.169939 5.017302 6.209580 6.489433 7.719520 5.194418 5.868996 8.790375 7.727109 2.481943 9.870465 9.617802 8.652708 4.292595 0.000000 6.208615 8.930034 4.139211 2.795364 2.136770 3.239200 2.149290 3.418957 3.928467 3.530346 5.389762 2.853462 4.687569 6.169637 5.822882 5.072101 7.634786 7.015780 6.398777 1.078110 7.248535 3.154705 3.446607 4.527168 3.298635 5.990951 5.614758 2.733770 3.825353 5.879674 6.214662 4.547981 8.281152 7.851395 8.108797 7.906159 6.919384 0.000000 6.417493 11.058197 4.827015 5.468593 3.131956 2.100303 2.154942 5.203911 4.606860 5.526591 5.417809 4.469789 6.623893 5.119020 7.132990 7.689636 6.401012 8.512728 8.988331 3.137650 9.337434 1.079218 3.590954 6.553967 5.515701 6.405287 5.682138 5.178127 4.632243 4.243262 5.145337 7.615471 6.527020 6.660491 7.270416 9.042161 9.829200 4.167434 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:-1.0317,.6472,2.2973;-5.7979,.0992,-.1447;.9008,.5767,-.029;.6371,-.9968,-1.6571;2.1345,-1.9564,.5636;2.9319,-1.3722,1.4966;4.1828,-2.3694,-.1075;.243,-.6339,-.3344;1.9099,.8295,-1.0264;1.3138,.1251,-2.2391;2.1199,2.3259,-1.1536;.6955,-1.788,.5901;-1.2725,-.4319,-.2447;2.6535,2.9621,.1345;-1.9153,.1258,.8696;-2.0743,-.8325,-1.3171;2.8519,4.4737,.0031;-3.2982,.2918,.9041;-3.4564,-.6793,-1.3057;2.9033,-2.539,-.3852;-4.056,-.1118,-.1883;4.1452,-1.6506,1.0515;2.8423,.3385,-.7221;.5996,.7709,-2.7644;2.0583,-.2565,-2.9377;1.167,2.7899,-1.4334;2.8224,2.5049,-1.9776;.2187,-2.7089,.2504;.4048,-1.5849,1.6175;3.6023,2.4837,.4041;1.9563,2.7428,.9479;-1.5905,-1.2691,-2.1806;3.2319,4.9062,.9324;3.5651,4.7135,-.7924;1.9085,4.9751,-.2353;-3.7711,.73,1.7719;-4.0568,-.9932,-2.1493;2.4864,-3.0507,-1.2377;5.0301,-1.3345,1.5821; 0.3642869 0.1455001 0.1296010 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= 2.38D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 7.47D-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= 616 615 616 616 616 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1817.24486035409 -1817.24486035 1 1.811393550515e+03 -8.581445578908e+03 2.800125484609e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605233232 LenY= 6604843232 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.9683 249.55 0.0052 0.000 87 90 0.39230 87 91 -0.13509 89 90 0.18884 89 91 0.52520 -1817.06228046 2 Singlet-A 5.4054 229.37 0.0433 0.000 85 90 -0.16862 86 90 -0.13844 88 90 0.57248 89 90 -0.32504 3 Singlet-A 5.4924 225.74 0.0541 0.000 87 90 -0.11642 87 91 -0.28776 88 90 0.26638 88 91 0.30015 89 90 0.42063 89 91 -0.21000 4 Singlet-A 5.4998 225.43 0.0304 0.000 85 91 -0.15335 86 91 -0.12183 88 90 -0.15982 88 91 0.58198 89 90 -0.27296 5 Singlet-A 5.8219 212.96 0.0023 0.000 83 90 0.12450 85 90 0.35655 86 90 0.51915 87 90 0.11228 88 90 0.23182 6 Singlet-A 5.8434 212.18 0.0010 0.000 89 92 0.52114 89 93 -0.42805 89 94 0.10518 7 Singlet-A 5.8866 210.62 0.0081 0.000 83 91 0.11794 85 90 -0.11052 85 91 0.37648 86 91 0.48529 87 91 0.16600 88 91 0.21654 8 Singlet-A 5.9149 209.61 0.0019 0.000 85 90 0.44658 85 91 0.15518 85 92 -0.17057 85 93 -0.13591 86 90 -0.29014 86 92 0.25802 86 93 0.19839 9 Singlet-A 6.0644 204.45 0.3786 0.000 84 90 0.32875 86 91 -0.14904 87 90 -0.12708 87 91 0.46524 89 90 0.22380 89 91 0.13641 89 93 -0.13666 10 Singlet-A 6.0908 203.56 0.0023 0.000 85 90 -0.16440 85 91 0.50187 86 90 0.14448 86 91 -0.42784 PT65101.300S Thu Sep 2 09:06:43 2021 -101.56899 -101.56536 -19.15994 -19.14987 -14.40873 -14.34374 -14.31151 -10.31429 -10.26466 -10.26092 -10.24391 -10.24180 -10.24121 -10.23597 -10.22244 -10.21810 -10.21131 -10.20758 -10.20660 -10.18083 -10.16949 -10.16192 -9.48353 -9.48026 -7.24818 -7.24500 -7.23835 -7.23797 -7.23513 -7.23442 -1.12216 -1.08794 -1.02301 -0.92670 -0.91594 -0.88961 -0.85824 -0.84717 -0.82727 -0.79230 -0.76949 -0.75392 -0.74179 -0.69977 -0.66262 -0.64267 -0.63703 -0.62691 -0.61204 -0.60311 -0.58978 -0.55993 -0.54960 -0.53811 -0.51550 -0.50401 -0.49625 -0.48501 -0.47674 -0.47251 -0.46155 -0.45649 -0.44968 -0.44356 -0.43449 -0.43162 -0.42538 -0.42265 -0.41188 -0.40094 -0.39683 -0.38929 -0.38451 -0.37659 -0.36736 -0.35135 -0.33929 -0.33835 -0.33620 -0.33485 -0.33269 -0.32238 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0.38014 0.38414 0.40250 0.40590 0.40668 0.41409 0.41839 0.42238 0.42778 0.43168 0.43859 0.44420 0.45120 0.45413 0.45514 0.46065 0.47168 0.47463 0.47835 0.48840 0.49775 0.50214 0.50850 0.51040 0.51795 0.52865 0.53998 0.54617 0.55198 0.56124 0.56968 0.57450 0.57865 0.58301 0.59082 0.59631 0.60109 0.60583 0.60844 0.61380 0.61835 0.62570 0.63253 0.63920 0.64339 0.65313 0.65382 0.66098 0.66575 0.67233 0.67639 0.68222 0.68499 0.68694 0.69011 0.69303 0.70086 0.70431 0.71101 0.71229 0.72250 0.72921 0.73223 0.73646 0.74618 0.74934 0.75997 0.76145 0.76365 0.76860 0.78085 0.78517 0.80108 0.80785 0.81251 0.82168 0.83091 0.83888 0.84375 0.84850 0.85375 0.85619 0.85955 0.87214 0.88134 0.88340 0.89471 0.89685 0.90170 0.90873 0.92051 0.92589 0.93300 0.94438 0.94635 0.95902 0.96050 0.96688 0.97051 0.98208 0.98629 0.99750 1.00098 1.00362 1.00703 1.02134 1.03406 1.04583 1.05473 1.05866 1.06948 1.08673 1.09698 1.10427 1.11311 1.11904 1.13250 1.14610 1.15045 1.17447 1.18325 1.18739 1.19367 1.20469 1.22851 1.24016 1.24609 1.24957 1.25917 1.28094 1.28709 1.29472 1.30613 1.31515 1.33031 1.33455 1.34269 1.35086 1.35480 1.36541 1.38048 1.39460 1.41096 1.41917 1.44601 1.45279 1.46337 1.47397 1.48905 1.49792 1.51053 1.52086 1.53354 1.53908 1.54168 1.55538 1.55896 1.56180 1.56338 1.57525 1.58226 1.58496 1.59755 1.60445 1.60690 1.62226 1.63569 1.63729 1.64164 1.65533 1.65948 1.67553 1.68171 1.68869 1.69937 1.70161 1.71235 1.71835 1.72949 1.73112 1.73759 1.74349 1.75400 1.76519 1.77127 1.78104 1.79306 1.79767 1.79998 1.80889 1.81925 1.83042 1.84972 1.85719 1.86608 1.87619 1.89467 1.90149 1.90354 1.91445 1.92850 1.93437 1.94700 1.95077 1.95836 1.97175 1.98199 2.00134 2.01503 2.02198 2.02898 2.04177 2.05291 2.06851 2.09500 2.09962 2.11297 2.12836 2.13277 2.14603 2.16826 2.17773 2.19701 2.20762 2.22590 2.23344 2.23958 2.24495 2.27111 2.27356 2.27445 2.29878 2.30613 2.30988 2.31552 2.33386 2.35558 2.36412 2.37156 2.37409 2.38433 2.40043 2.40946 2.42581 2.45372 2.46247 2.46861 2.47892 2.50134 2.50754 2.51790 2.52611 2.53980 2.54188 2.55493 2.56009 2.57911 2.58507 2.59374 2.60527 2.61300 2.61595 2.63759 2.64171 2.64967 2.66273 2.66738 2.67619 2.68806 2.68979 2.70397 2.70566 2.71916 2.72755 2.73244 2.76274 2.76519 2.77003 2.78538 2.78681 2.79519 2.80591 2.81951 2.82127 2.82525 2.84344 2.85800 2.86646 2.88045 2.89217 2.90342 2.90985 2.92114 2.93636 2.94178 2.95772 2.96928 2.98894 3.00034 3.01973 3.04743 3.06170 3.07125 3.08496 3.10545 3.11846 3.12795 3.13916 3.16454 3.17889 3.18270 3.19511 3.22026 3.22908 3.25420 3.27531 3.33668 3.37388 3.41674 3.43278 3.49240 3.51023 3.53134 3.54557 3.57630 3.66740 3.67075 3.67931 3.76254 3.79200 3.80293 3.80696 3.80997 3.82851 3.83290 3.85127 3.85483 3.88919 3.96528 3.99928 4.00814 4.05940 4.07347 4.09699 4.12566 4.13560 4.16363 4.19040 4.25847 4.28415 4.31431 4.39273 4.46533 4.65355 4.81097 4.81980 5.10046 5.21964 5.24889 5.43482 5.44107 5.51939 5.56457 5.77574 9.76721 9.83751 23.47209 23.74024 23.83706 23.85922 23.86742 23.88047 23.89145 23.91860 23.93176 23.94903 23.96870 23.97370 24.02093 24.05572 24.14149 25.82359 25.95953 26.10793 26.37588 26.58629 26.76420 35.48973 35.54493 35.68243 49.96451 50.00254 215.75781 215.84216 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 0.506691 0.426994 0.258608 -0.002261 0.100603 -0.019711 -0.120681 -0.478435 0.353316 -0.430976 -0.699382 -0.732545 0.191271 -0.024392 -0.514440 -0.305030 -0.635510 -0.143654 -0.829413 -0.064492 0.509372 -0.065463 0.199047 0.163705 0.185286 0.156479 0.150926 0.181053 0.210805 0.141926 0.167366 0.150818 0.141890 0.132170 0.134895 0.164787 0.150701 0.152493 0.135186 -0.00000 -1.1942 0.5441 -2.5748 2.8899 -158.9357 -144.5220 -141.0492 10.9806 -0.8134 0.0853 -10.7668 3.6469 7.1198 10.9806 -0.8134 0.0853 -17.9115 -2.3522 -17.1129 -21.4008 52.3032 13.2112 -6.7980 1.9672 0.2801 -11.8365 -8047.9801 -2753.5898 -1343.3463 226.6232 124.1557 39.9522 30.2930 -23.2383 35.8999 -1882.3556 -1438.4413 -673.0710 -4.2331 5.1761 11.3421 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DUBNIO PAULAPLA 2021-09-02T00:00:00.000 0 Electronic spectrum propiconazole_RR CONF117 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1817.2448604 RMSD=7.316e-09 PG=C01 [X(C15H17Cl2N3O2)] 0 0.0554596399 -1.4215108728 2.1408037097 0 1.5593933103 -5.426200093 -1.1273411883 0 -0.8661217691 0.6974629632 0.1884846153 0 0.4005774011 1.1526318871 -1.6512496845 0 1.2466733313 2.5987242612 0.6482095753 0 0.6257609613 3.0469638967 1.7713323646 0 0.9043798566 4.7363675207 0.2878873571 0 0.4116285364 0.5058219101 -0.3792034896 0 -1.5805590167 1.6845887949 -0.5810431386 0 -0.9564658278 1.4979123335 -1.9586466186 0 -3.0692901721 1.4161478069 -0.4750784741 0 1.5226176964 1.1899476864 0.4509186529 0 0.6900386308 -0.9933100752 -0.5234560967 0 -3.5974079367 1.5570106788 0.9567166189 0 0.5556404506 -1.9110856957 0.5280879774 0 1.1153290782 -1.4877786633 -1.7595210049 0 -5.0976410838 1.2732741243 1.0586529709 0 0.8184974927 -3.2673988064 0.3477608264 0 1.3858662708 -2.8364136911 -1.9638825968 0 1.3960418522 3.6228414985 -0.2233579611 0 1.229995765 -3.7171940244 -0.9007177702 0 0.4463891026 4.3297496525 1.5069865986 0 -1.3443047386 2.6812536178 -0.1887983089 0 -1.4420632613 0.6831313403 -2.5094694988 0 -0.9441322765 2.4042337021 -2.5638280111 0 -3.269695418 0.4059193652 -0.8503131638 0 -3.592419327 2.1180865498 -1.1369846982 0 2.4685398296 1.0792577254 -0.0818126528 0 1.6004796907 0.7273725189 1.4313666306 0 -3.3840283152 2.5691631659 1.3194786783 0 -3.039890471 0.874293361 1.6040371372 0 1.2277919653 -0.7886095832 -2.5773511844 0 -5.4523729873 1.3787333433 2.0872460319 0 -5.6759176789 1.9622763916 0.4342434797 0 -5.3287030049 0.2548894807 0.7302531587 0 0.7020392968 -3.9573673696 1.1718349429 0 1.7102702644 -3.1973999033 -2.9308827303 0 1.8496155866 3.4988710612 -1.1935244583 0 -0.0203229277 4.9950810059 2.2170755501 Gaussian 16 2-Sep-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C15H17Cl2N3O2)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=checkguess=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:.0555,-1.4215,2.1408;1.5594,-5.4262,-1.1273;-.8661,.6975,.1885;.4006,1.1526,-1.6513;1.2467,2.5987,.6482;.6258,3.047,1.7713;.9044,4.7364,.2879;.4116,.5058,-.3792;-1.5806,1.6846,-.581;-.9565,1.4979,-1.9586;-3.0693,1.4161,-.4751;1.5226,1.1899,.4509;.69,-.9933,-.5235;-3.5974,1.557,.9567;.5556,-1.9111,.5281;1.1153,-1.4878,-1.7595;-5.0976,1.2733,1.0587;.8185,-3.2674,.3478;1.3859,-2.8364,-1.9639;1.396,3.6228,-.2234;1.23,-3.7172,-.9007;.4464,4.3297,1.507;-1.3443,2.6813,-.1888;-1.4421,.6831,-2.5095;-.9441,2.4042,-2.5638;-3.2697,.4059,-.8503;-3.5924,2.1181,-1.137;2.4685,1.0793,-.0818;1.6005,.7274,1.4314;-3.384,2.5692,1.3195;-3.0399,.8743,1.604;1.2278,-.7886,-2.5774;-5.4524,1.3787,2.0872;-5.6759,1.9623,.4342;-5.3287,.2549,.7303;.702,-3.9574,1.1718;1.7103,-3.1974,-2.9309;1.8496,3.4989,-1.1935;-.0203,4.9951,2.2171; oldchk=/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RR/gas/CONF117/ #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point propiconazole_RR CONF117 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 35 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1159 A 1027 A 1027 1497 1159 89 89 2152.7288643667 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 -0.0471809369 0.000000 5.383319 0.000000 3.025047 6.716679 0.000000 4.596193 6.700624 2.279546 0.000000 4.450744 8.224949 2.879244 2.845097 0.000000 4.519847 9.003804 3.201761 3.918325 1.359359 0.000000 6.486404 10.281522 4.411044 4.105756 2.194656 2.265463 0.000000 3.192476 6.088182 1.411255 1.427090 2.476513 3.335875 4.311071 0.000000 4.442169 7.792372 1.441184 2.313703 3.215579 3.501083 4.030300 2.323584 0.000000 5.133470 7.413768 2.293263 1.433624 3.586267 4.337712 4.358584 2.313129 1.523854 0.000000 4.965804 8.286609 2.410555 3.673255 4.613871 4.621615 5.234122 3.599261 1.516446 2.582961 0.000000 3.439183 6.801887 2.453057 2.383166 1.449041 2.448745 3.603594 1.546424 3.307464 3.470836 4.689803 0.000000 2.772062 4.557518 2.405662 2.441469 3.819078 4.646934 5.790805 1.531574 3.511420 3.313146 4.465465 2.531641 0.000000 4.859742 8.927549 2.964612 4.790501 4.964420 4.551782 5.551733 4.354544 2.539421 3.934134 1.532576 5.158026 5.203580 0.000000 1.758043 4.012978 2.990195 3.762967 4.564027 5.112028 6.660927 2.585606 4.326938 4.482363 5.021648 3.249217 1.402184 5.427635 0.000000 4.042307 4.013478 3.534990 2.737583 4.744884 5.768058 6.555637 2.524859 4.326724 3.639552 5.252963 3.496019 1.397579 6.233665 2.392822 0.000000 5.915012 9.694206 4.358269 6.130949 6.494275 6.034171 6.972184 5.745299 3.902262 5.128732 2.546950 6.648617 6.413869 1.530228 6.510087 7.359790 0.000000 2.684126 2.717586 4.310851 4.869022 5.889398 6.475715 8.004451 3.864093 5.580352 5.583744 6.142277 4.513797 2.438647 6.568560 1.393268 2.774129 7.491580 0.000000 4.540967 2.727069 4.710883 4.120803 6.031843 7.010258 7.915132 3.825034 5.581343 4.926756 6.336342 4.696973 2.440499 7.257072 2.784856 1.390601 8.249917 2.418957 0.000000 5.729914 9.095550 3.720865 3.021880 1.353055 2.214443 1.320244 3.272487 3.570002 3.613979 4.987189 2.527774 4.679461 5.531254 5.647592 5.343878 7.023670 6.937950 6.689657 0.000000 3.987549 1.755153 5.006922 4.996643 6.503098 7.297862 8.542922 4.333078 6.097595 5.753013 6.709413 5.098293 2.802396 7.387227 2.399639 2.391858 8.293545 1.389369 1.389384 7.373094 0.000000 5.799271 10.166465 4.081010 4.480026 2.091507 1.321965 1.364293 4.263959 3.932590 4.690194 4.977716 3.483088 5.702370 4.933880 6.318085 6.705310 6.346599 7.694084 8.017696 2.096581 8.435898 0.000000 4.921287 8.662744 2.075193 2.742273 2.724071 2.803037 3.083392 2.802153 1.096819 2.164042 2.158246 3.294310 4.213427 2.766333 5.021285 5.088988 4.198342 6.352328 6.406981 2.897806 6.933541 2.966447 0.000000 5.319505 6.945715 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1.078110 7.248535 3.154705 3.446607 4.527168 3.298635 5.990951 5.614758 2.733770 3.825353 5.879674 6.214662 4.547981 8.281152 7.851395 8.108797 7.906159 6.919384 0.000000 6.417493 11.058197 4.827015 5.468593 3.131956 2.100303 2.154942 5.203911 4.606860 5.526591 5.417809 4.469789 6.623893 5.119020 7.132990 7.689636 6.401012 8.512728 8.988331 3.137650 9.337434 1.079218 3.590954 6.553967 5.515701 6.405287 5.682138 5.178127 4.632243 4.243262 5.145337 7.615471 6.527020 6.660491 7.270416 9.042161 9.829200 4.167434 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:-1.0317,.6472,2.2973;-5.7979,.0992,-.1447;.9008,.5767,-.029;.6371,-.9968,-1.6571;2.1345,-1.9564,.5636;2.9319,-1.3722,1.4966;4.1828,-2.3694,-.1075;.243,-.6339,-.3344;1.9099,.8295,-1.0264;1.3138,.1251,-2.2391;2.1199,2.3259,-1.1536;.6955,-1.788,.5901;-1.2725,-.4319,-.2447;2.6535,2.9621,.1345;-1.9153,.1258,.8696;-2.0743,-.8325,-1.3171;2.8519,4.4737,.0031;-3.2982,.2918,.9041;-3.4564,-.6793,-1.3057;2.9033,-2.539,-.3852;-4.056,-.1118,-.1883;4.1452,-1.6506,1.0515;2.8423,.3385,-.7221;.5996,.7709,-2.7644;2.0583,-.2565,-2.9377;1.167,2.7899,-1.4334;2.8224,2.5049,-1.9776;.2187,-2.7089,.2504;.4048,-1.5849,1.6175;3.6023,2.4837,.4041;1.9563,2.7428,.9479;-1.5905,-1.2691,-2.1806;3.2319,4.9062,.9324;3.5651,4.7135,-.7924;1.9085,4.9751,-.2353;-3.7711,.73,1.7719;-4.0568,-.9932,-2.1493;2.4864,-3.0507,-1.2377;5.0301,-1.3345,1.5821; 0.3642869 0.1455001 0.1296010 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= 1.05D-06 NBF= 1027 NBsUse= 1024 1.00D-06 EigRej= 4.72D-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= 1129 1127 1127 1127 1129 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1817.24930932227 -1817.31668335005 -0.067374027777 -1817.31644395251 0.000239397537 -1817.31721359861 -0.000769646096 -1817.31724159282 -0.000027994212 -1817.31724872582 -0.000007132995 -1817.31724986341 -0.000001137588 -1817.31724993835 -0.000000074940 -1817.31724995034 -0.000000011992 -1817.31724995165 -0.000000001314 -1817.31724995192 -0.000000000267 -1817.31724995158 0.000000000337 -1817.31724995 12 1.811068817917e+03 -8.581583877083e+03 2.800516125784e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6603313144 LenY= 6601968704 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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1.67292 1.67838 1.68099 1.68983 1.70399 1.70881 1.71187 1.73277 1.73704 1.74352 1.74991 1.75330 1.76289 1.76687 1.77548 1.78662 1.78879 1.81073 1.81215 1.82810 1.83207 1.83935 1.85091 1.85475 1.86807 1.87555 1.88374 1.89155 1.89861 1.91015 1.91543 1.92831 1.93211 1.93564 1.93649 1.95002 1.95534 1.97161 1.97536 1.98638 1.99661 2.00267 2.01656 2.01976 2.03960 2.04290 2.05189 2.05902 2.06443 2.07500 2.08439 2.09086 2.09606 2.10112 2.10949 2.11956 2.13609 2.14034 2.14631 2.15741 2.16612 2.16895 2.18050 2.18268 2.18384 2.19680 2.20190 2.20493 2.20773 2.21767 2.23246 2.23804 2.24497 2.25370 2.25659 2.26398 2.26692 2.28411 2.29410 2.31518 2.32240 2.32541 2.33545 2.34196 2.34881 2.36188 2.36858 2.38129 2.38999 2.40474 2.41128 2.42087 2.43470 2.44124 2.45339 2.46144 2.46744 2.48159 2.49789 2.50793 2.52404 2.53024 2.54063 2.55554 2.56730 2.58375 2.59011 2.60947 2.63541 2.64772 2.65870 2.66598 2.68212 2.69180 2.70555 2.72840 2.73085 2.73780 2.74846 2.76533 2.77356 2.78588 2.78801 2.79170 2.80393 2.80930 2.81900 2.83185 2.84183 2.84552 2.85644 2.86199 2.86887 2.87758 2.88448 2.88910 2.90510 2.91008 2.91755 2.92398 2.92994 2.93376 2.94592 2.95054 2.95377 2.96050 2.96583 2.96834 2.98920 2.99250 2.99525 3.00532 3.01471 3.01932 3.03372 3.04617 3.05734 3.07461 3.08054 3.09681 3.09850 3.10208 3.11015 3.11932 3.12547 3.13013 3.14753 3.15442 3.16397 3.16953 3.17469 3.17722 3.18822 3.19231 3.19737 3.20980 3.21596 3.21755 3.23122 3.23168 3.24003 3.24944 3.25152 3.26255 3.26645 3.27599 3.28249 3.29054 3.30165 3.30385 3.30995 3.32017 3.32540 3.32700 3.34143 3.34329 3.35030 3.35548 3.36977 3.37882 3.38835 3.39205 3.39783 3.40722 3.41154 3.42270 3.42579 3.43910 3.44665 3.46437 3.47475 3.48580 3.49881 3.50134 3.51879 3.52561 3.54267 3.55581 3.56095 3.58199 3.59053 3.59727 3.60466 3.61836 3.62559 3.63220 3.63741 3.65344 3.65724 3.66718 3.67562 3.68218 3.69427 3.69631 3.70340 3.72706 3.73325 3.75903 3.76270 3.78518 3.78820 3.80168 3.81478 3.82555 3.83184 3.85192 3.86985 3.87305 3.88313 3.89385 3.90090 3.91609 3.92675 3.93767 3.95113 3.97262 3.97710 3.99665 4.00126 4.01817 4.02562 4.04095 4.05803 4.06668 4.07661 4.09069 4.09365 4.10612 4.11860 4.13243 4.14870 4.15466 4.17823 4.18036 4.19133 4.19979 4.20560 4.20718 4.21979 4.22890 4.23827 4.24923 4.25796 4.26289 4.29173 4.29751 4.30787 4.30897 4.31483 4.33103 4.33599 4.34125 4.34517 4.35441 4.36441 4.36878 4.38031 4.39511 4.40622 4.41906 4.42826 4.43399 4.43910 4.45129 4.46133 4.46712 4.47406 4.48713 4.49924 4.50213 4.50724 4.52468 4.52840 4.53662 4.55471 4.55740 4.55904 4.57494 4.59005 4.60110 4.60692 4.61164 4.62861 4.65068 4.65150 4.67021 4.67644 4.69213 4.69510 4.71506 4.72781 4.74707 4.75456 4.77089 4.78773 4.81807 4.83080 4.86058 4.86803 4.87300 4.90006 4.90795 4.92226 4.93433 4.95553 4.97473 4.98909 5.01108 5.03265 5.06050 5.11706 5.12371 5.13203 5.14718 5.19514 5.19915 5.23514 5.23906 5.25166 5.26157 5.27779 5.28565 5.29182 5.31850 5.34655 5.39843 5.41003 5.42727 5.45024 5.46208 5.47053 5.49351 5.51187 5.54025 5.55275 5.56350 5.58649 5.58990 5.61941 5.66273 5.68223 5.71914 5.73331 5.75127 5.76333 5.78530 5.79845 5.80301 5.80616 5.82709 5.84617 5.85955 5.87047 5.87284 5.88278 5.89953 5.91959 5.96391 5.97755 5.98768 6.05687 6.08050 6.10289 6.14988 6.18431 6.20967 6.24992 6.42858 6.47479 6.50956 6.54692 6.57992 6.67522 6.73404 7.08341 7.10693 7.14239 7.16832 7.17565 7.18565 7.19322 7.19798 7.24312 7.25685 7.26419 7.27208 7.28740 7.29099 7.32545 7.34162 7.36384 7.36935 7.37246 7.38322 7.40853 7.41343 7.42240 7.43127 7.43715 7.44228 7.46507 7.49988 7.51756 7.57768 7.58609 7.60767 7.60986 7.62031 7.66843 7.70237 7.72652 7.74422 7.78992 7.79901 7.83252 7.83884 7.85297 7.88842 7.89418 7.89858 7.93260 7.95657 7.95907 7.96618 7.98636 8.00585 8.03301 8.05813 8.07579 8.12680 8.14951 8.19925 8.24414 8.25585 8.27197 8.29576 8.31568 8.32663 8.38751 8.40653 8.42656 8.45490 8.51966 8.63259 8.69484 8.77093 8.79253 8.88550 9.34911 10.02742 10.10638 10.20234 10.45187 10.51099 10.53900 10.56670 10.58680 10.67278 10.70919 10.79623 10.91567 10.98850 11.09069 11.28935 11.48872 12.28895 14.50972 14.51805 14.56176 14.61624 14.63432 14.68678 14.91239 14.97153 15.04575 15.30623 23.97543 24.26638 24.39035 24.41190 24.44779 24.50257 24.51701 24.58345 24.90494 24.93352 24.99237 25.14811 25.32142 25.38051 25.75935 26.02617 26.24708 27.09658 27.32251 28.09715 28.47072 36.17852 36.22836 36.33723 50.35841 50.37969 216.03271 216.13441 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 -0.494519 -0.292762 -0.479370 -0.694599 -0.254476 -0.565035 -0.881696 0.794420 0.328841 -0.146817 -0.662646 -0.125666 0.344978 -0.166205 0.765885 -0.083207 -0.594945 -1.018620 -0.720311 0.464028 1.205865 0.419321 0.189135 0.166202 0.170981 0.169006 0.149734 0.178489 0.190551 0.157929 0.181040 0.170169 0.139833 0.145624 0.149311 0.154493 0.152023 0.210071 0.182945 -0.00000 -1.1775 0.5205 -2.5031 2.8148 -158.5177 -143.9606 -140.8393 10.7425 -0.7551 0.1712 -10.7451 3.8119 6.9332 10.7425 -0.7551 0.1712 -17.0526 -3.1826 -16.4581 -21.3514 50.9926 13.1446 -6.7648 1.5066 0.2094 -11.2077 -8028.5951 -2748.8987 -1343.7025 220.8649 121.6709 36.7192 30.1526 -22.9020 35.3554 -1873.8486 -1436.7945 -672.0196 -4.6741 4.1460 9.9636 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DUBNIO PAULAPLA 2021-09-02T00:00:00.000 0 Single Point propiconazole_RR CONF117 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1817.31725 RMSD=7.894e-09 Dipole=-0.2280108,-0.3817884,-1.0142011 Quadrupole=6.4296782,-11.3630503,4.9333721,-3.3938909,-0.6019035,-2.0129744 PG=C01 [X(C15H17Cl2N3O2)] 0 0.0554596399 -1.4215108728 2.1408037097 0 1.5593933103 -5.426200093 -1.1273411883 0 -0.8661217691 0.6974629632 0.1884846153 0 0.4005774011 1.1526318871 -1.6512496845 0 1.2466733313 2.5987242612 0.6482095753 0 0.6257609613 3.0469638967 1.7713323646 0 0.9043798566 4.7363675207 0.2878873571 0 0.4116285364 0.5058219101 -0.3792034896 0 -1.5805590167 1.6845887949 -0.5810431386 0 -0.9564658278 1.4979123335 -1.9586466186 0 -3.0692901721 1.4161478069 -0.4750784741 0 1.5226176964 1.1899476864 0.4509186529 0 0.6900386308 -0.9933100752 -0.5234560967 0 -3.5974079367 1.5570106788 0.9567166189 0 0.5556404506 -1.9110856957 0.5280879774 0 1.1153290782 -1.4877786633 -1.7595210049 0 -5.0976410838 1.2732741243 1.0586529709 0 0.8184974927 -3.2673988064 0.3477608264 0 1.3858662708 -2.8364136911 -1.9638825968 0 1.3960418522 3.6228414985 -0.2233579611 0 1.229995765 -3.7171940244 -0.9007177702 0 0.4463891026 4.3297496525 1.5069865986 0 -1.3443047386 2.6812536178 -0.1887983089 0 -1.4420632613 0.6831313403 -2.5094694988 0 -0.9441322765 2.4042337021 -2.5638280111 0 -3.269695418 0.4059193652 -0.8503131638 0 -3.592419327 2.1180865498 -1.1369846982 0 2.4685398296 1.0792577254 -0.0818126528 0 1.6004796907 0.7273725189 1.4313666306 0 -3.3840283152 2.5691631659 1.3194786783 0 -3.039890471 0.874293361 1.6040371372 0 1.2277919653 -0.7886095832 -2.5773511844 0 -5.4523729873 1.3787333433 2.0872460319 0 -5.6759176789 1.9622763916 0.4342434797 0 -5.3287030049 0.2548894807 0.7302531587 0 0.7020392968 -3.9573673696 1.1718349429 0 1.7102702644 -3.1973999033 -2.9308827303 0 1.8496155866 3.4988710612 -1.1935244583 0 -0.0203229277 4.9950810059 2.2170755501