Gaussian 16 GINC-DEPAZ22 PAULAPLA Optimization prochloraz CONF18 gas EM64L-G16RevC.01 9-Dec-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 39 39 97 97 626 (5D, 7F) 6-311+G(d,p) 111 111 C1[X(C15H16Cl3N3O2)] C1[X(C15H16Cl3N3O2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 360.5383999999998 0 1 AuxInfo=1/0/N:14,11,20,9,16,10,12,21,22,17,23,18,19,15,13,3,1,2,8,6,7,5,4/E:(8,9)(12,13)(17,18)/CRV:3.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.2,22.1/rA:39ClClClOO1NNN2CCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;s6;s6;s9;s4s10;s5s6s7;s11;s4;s7;s7s8;s1s15;s2s15;s8s16;s18;s19;s3s21s22;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2940657/Gau-9517.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2940657/" chk=/home/paulapla/almacen/ADAMA/censo_results/prochloraz/gas/CONF18/opt-b3lyp- #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 prochloraz CONF18 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 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 34.9688527 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 3 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 -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 1 2 3 4 4 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 14 14 14 15 15 16 16 17 18 19 20 21 21 22 22 18 19 23 12 15 13 9 10 13 13 16 17 17 20 11 24 25 12 26 27 14 28 29 30 31 32 33 34 18 19 20 35 36 21 22 37 23 38 23 39 1.7227 1.7201 1.7233 1.4262 1.3402 1.2068 1.4636 1.4575 1.3632 1.4115 1.3802 1.3683 1.2942 1.3701 1.5263 1.0873 1.0906 1.5188 1.0901 1.0951 1.5218 1.0935 1.0932 1.0886 1.0899 1.0907 1.0916 1.0896 1.3966 1.3964 1.3572 1.0757 1.0784 1.384 1.3857 1.0782 1.385 1.0805 1.3829 1.0803 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 9 9 10 13 13 16 17 6 6 6 11 11 24 6 6 6 12 12 26 9 9 9 14 14 28 4 4 4 10 10 30 5 5 6 11 11 11 32 32 33 4 4 18 7 7 20 7 7 8 1 1 15 2 2 15 8 8 16 18 18 23 19 19 23 3 3 21 4 6 6 6 7 7 7 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 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 15 10 13 13 16 17 17 20 11 24 25 24 25 25 12 26 27 26 27 27 14 28 29 28 29 29 10 30 31 30 31 31 6 7 7 32 33 34 33 34 34 18 19 19 20 35 35 8 36 36 15 21 21 15 22 22 16 37 37 23 38 38 23 39 39 21 22 22 120.56 115.4802 122.3384 115.7402 129.1815 124.0166 106.4171 105.68 113.6459 109.6163 107.9252 108.8344 110.0795 106.4957 114.447 107.4279 111.2944 108.8642 107.4695 107.0827 113.7876 110.4819 106.8534 109.9384 109.7874 105.6295 114.0778 111.6216 104.253 111.2042 107.9021 107.2468 124.5489 119.7868 115.6247 112.1947 111.5142 110.8093 107.8017 106.8774 107.3977 119.0561 123.7322 117.0034 105.2407 122.6978 132.0126 111.8858 121.7962 126.3158 118.6658 119.0333 122.2877 119.8377 118.3508 121.766 110.7598 121.6764 127.559 118.7566 120.3125 120.9307 119.2397 119.9643 120.7955 119.5167 119.5823 120.9006 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 15 12 12 10 10 10 13 13 13 9 9 9 13 13 13 9 9 10 10 16 16 17 17 13 13 17 17 13 13 16 16 20 20 17 17 6 6 6 24 24 24 25 25 25 6 6 6 26 26 26 27 27 27 9 9 9 28 28 28 29 29 29 4 4 19 19 4 4 18 18 7 7 35 35 1 1 15 15 2 2 15 15 18 18 38 38 19 19 39 39 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 12 12 12 15 15 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 17 17 20 20 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 10 30 31 18 19 11 24 25 11 24 25 12 26 27 12 26 27 5 7 5 7 5 6 5 6 20 35 20 35 8 36 8 36 7 36 16 37 14 28 29 14 28 29 14 28 29 4 30 31 4 30 31 4 30 31 32 33 34 32 33 34 32 33 34 1 21 1 21 2 22 2 22 8 37 8 37 23 38 23 38 23 39 23 39 3 22 3 22 3 21 3 21 68.5384 -58.5657 -174.0169 -116.1462 69.2632 63.724 -174.2579 -58.6567 -86.8635 35.1546 150.7558 141.3596 20.3643 -96.5592 -66.0685 172.9363 56.0128 141.8383 -40.4667 -8.6789 169.0161 142.8632 -34.9494 -29.0205 153.167 -173.7829 3.9546 -0.7903 176.9473 174.7785 -5.729 1.3296 -179.1779 -1.268 179.2673 0.7366 -178.5171 60.1573 -64.0692 -178.504 -62.2932 173.4803 59.0455 -178.6594 57.114 -57.3208 -70.7324 56.5873 173.9435 49.4668 176.7864 -65.8573 165.1227 -67.5577 49.7986 -66.8917 54.1554 173.7353 57.6274 178.6744 -61.7457 173.4182 -65.5347 54.0452 2.0771 -176.5896 177.0289 -1.6377 -0.397 177.1084 -175.0902 2.4152 0.0583 179.257 -177.379 1.8197 -178.8715 1.2757 -0.2096 179.9376 176.2055 -3.5316 -1.3356 178.9272 -178.3941 1.3804 1.4577 -178.7678 179.1454 -0.629 -1.1197 179.1059 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 649 A 626 A 1007 649 2573.2541103950 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= 626 RedAO= T EigKep= 1.15D-06 NBF= 626 NBsUse= 624 1.00D-06 EigRej= 8.99D-07 NBFU= 624 Berny optimization. local minimum Step number 17 out of a maximum of 210 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00290 0.00397 0.00440 0.00490 0.01032 0.01123 0.01571 0.01729 0.01888 0.02136 0.02222 0.02232 0.02268 0.02295 0.02299 0.02307 0.02336 0.02391 0.02449 0.02501 0.02608 0.02670 0.02972 0.03532 0.03844 0.04237 0.04830 0.05071 0.05310 0.05480 0.05556 0.05578 0.05622 0.05783 0.07492 0.08522 0.09460 0.09736 0.10464 0.11906 0.12351 0.12978 0.13179 0.14758 0.15537 0.15917 0.15997 0.16000 0.16002 0.16010 0.16023 0.16026 0.20488 0.21704 0.22535 0.22597 0.23175 0.23380 0.23521 0.23647 0.24521 0.24709 0.24934 0.24967 0.25005 0.25354 0.27923 0.29632 0.29888 0.30146 0.30502 0.33243 0.33486 0.33776 0.34069 0.34230 0.34451 0.34499 0.34588 0.34635 0.34749 0.34833 0.34893 0.34975 0.35420 0.35922 0.35950 0.36088 0.36202 0.36236 0.36539 0.37320 0.39629 0.41291 0.42628 0.43607 0.44223 0.45276 0.45928 0.47454 0.48329 0.48636 0.49610 0.51659 0.51786 0.53380 0.56640 0.60196 0.66853 1.01407 1.30425 -3.60112528e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 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 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 3.31106 3.30480 3.31268 2.73625 2.56258 2.29825 2.79572 2.78340 2.59089 2.69426 2.63326 2.61020 2.46664 2.61760 2.90098 2.05454 2.06158 2.88133 2.05931 2.07052 2.89326 2.06927 2.07046 2.05525 2.05972 2.06618 2.06783 2.06448 2.65470 2.65609 2.57713 2.03040 2.03741 2.62662 2.62911 2.03852 2.62701 2.04250 2.62382 2.04230 2.08777 2.02203 2.13862 2.01279 2.26144 2.15958 1.85577 1.84357 1.97599 1.90031 1.87865 1.90338 1.92921 1.87335 1.98159 1.87359 1.92832 1.89968 1.88459 1.89435 1.97795 1.91995 1.86812 1.92040 1.92122 1.85133 1.97674 1.93472 1.80912 1.94097 1.90155 1.89436 2.17092 2.08972 2.02164 1.94675 1.93977 1.93649 1.88072 1.87520 1.88200 2.08079 2.15942 2.03907 1.83954 2.13009 2.31245 1.95214 2.11261 2.21844 2.07856 2.06903 2.13556 2.09659 2.05929 2.12703 1.93345 2.12066 2.22898 2.07003 2.10106 2.11208 2.07759 2.09591 2.10968 2.08309 2.08420 2.11587 1.19853 -0.99726 -3.02662 -2.01385 1.22569 1.09289 -3.07014 -1.04468 -1.53903 0.58112 2.60658 2.47653 0.37617 -1.68651 -1.13750 3.04533 0.98265 2.48953 -0.69820 -0.14486 2.95060 2.49710 -0.60065 -0.50608 2.67936 -3.03558 0.06134 -0.01384 3.08308 3.05458 -0.08977 0.02404 -3.12031 -0.02339 3.12117 0.01411 -3.11365 1.06814 -1.08979 -3.09371 -1.05028 3.07498 1.07105 -3.10585 1.01940 -0.98452 -1.27136 0.92108 3.00838 0.81418 3.00663 -1.18926 2.86742 -1.22332 0.86398 -1.11314 0.98609 3.08004 1.04454 -3.13942 -1.04547 3.07876 -1.10520 0.98875 0.04104 -3.09150 3.09136 -0.04118 -0.01743 3.09838 -3.06324 0.05257 0.00029 3.12697 -3.08994 0.03674 -3.12883 0.01678 0.00376 -3.13381 3.08990 -0.04930 -0.02644 3.11754 -3.11035 0.02477 0.02720 -3.12087 3.12138 -0.01373 -0.02262 3.12546 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 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-0.00004 -0.00003 -0.00003 -0.00002 -0.00002 -0.00002 -0.00002 0.00002 0.00003 -0.00000 -0.00000 0.00001 -0.00002 0.00000 0.00002 -0.00002 -0.00002 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00002 -0.00001 -0.00001 -0.00001 -0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00002 -0.00002 -0.00016 -0.00005 -0.00005 0.00005 0.00001 0.00003 0.00000 0.00002 0.00002 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00003 -0.00002 0.00000 -0.00002 0.00000 3.31106 3.30480 3.31267 2.73622 2.56256 2.29825 2.79573 2.78340 2.59090 2.69424 2.63327 2.61021 2.46661 2.61761 2.90097 2.05454 2.06158 2.88134 2.05930 2.07051 2.89325 2.06927 2.07046 2.05526 2.05972 2.06618 2.06782 2.06448 2.65470 2.65607 2.57712 2.03040 2.03741 2.62662 2.62912 2.03852 2.62701 2.04249 2.62382 2.04229 2.08779 2.02202 2.13858 2.01279 2.26146 2.15957 1.85576 1.84358 1.97599 1.90030 1.87867 1.90336 1.92921 1.87335 1.98158 1.87359 1.92834 1.89966 1.88460 1.89436 1.97795 1.91996 1.86812 1.92039 1.92122 1.85132 1.97675 1.93473 1.80913 1.94096 1.90156 1.89433 2.17091 2.08973 2.02163 1.94676 1.93977 1.93649 1.88073 1.87519 1.88199 2.08080 2.15942 2.03907 1.83955 2.13010 2.31243 1.95214 2.11261 2.21843 2.07856 2.06903 2.13556 2.09658 2.05929 2.12704 1.93344 2.12067 2.22899 2.07003 2.10107 2.11209 2.07758 2.09592 2.10968 2.08309 2.08420 2.11588 1.19864 -0.99715 -3.02649 -2.01386 1.22566 1.09279 -3.07027 -1.04479 -1.53901 0.58111 2.60659 2.47661 0.37628 -1.68642 -1.13754 3.04532 0.98262 2.48935 -0.69847 -0.14492 2.95045 2.49727 -0.60039 -0.50586 2.67966 -3.03540 0.06143 -0.01370 3.08313 3.05447 -0.08987 0.02396 -3.12037 -0.02341 3.12113 0.01422 -3.11363 1.06809 -1.08983 -3.09376 -1.05031 3.07495 1.07103 -3.10588 1.01938 -0.98454 -1.27134 0.92112 3.00838 0.81418 3.00664 -1.18928 2.86742 -1.22330 0.86396 -1.11316 0.98609 3.08003 1.04453 -3.13941 -1.04547 3.07874 -1.10520 0.98874 0.04103 -3.09151 3.09137 -0.04117 -0.01744 3.09837 -3.06326 0.05255 0.00014 3.12692 -3.08999 0.03679 -3.12882 0.01681 0.00376 -3.13379 3.08992 -0.04929 -0.02642 3.11756 -3.11033 0.02476 0.02720 -3.12090 3.12136 -0.01372 -0.02264 3.12546 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000002 0.001055 0.000233 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.359728e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 3 4 4 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 14 14 14 15 15 16 16 17 18 19 20 21 21 22 22 18 19 23 12 15 13 9 10 13 13 16 17 17 20 11 24 25 12 26 27 14 28 29 30 31 32 33 34 18 19 20 35 36 21 22 37 23 38 23 39 1.7521 1.7488 1.753 1.448 1.3561 1.2162 1.4794 1.4729 1.371 1.4257 1.3935 1.3813 1.3053 1.3852 1.5351 1.0872 1.0909 1.5247 1.0897 1.0957 1.531 1.095 1.0956 1.0876 1.09 1.0934 1.0942 1.0925 1.4048 1.4055 1.3638 1.0744 1.0782 1.3899 1.3913 1.0787 1.3902 1.0808 1.3885 1.0807 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 9 9 10 13 13 16 17 6 6 6 11 11 24 6 6 6 12 12 26 9 9 9 14 14 28 4 4 4 10 10 30 5 5 6 11 11 11 32 32 33 4 4 18 7 7 20 7 7 8 1 1 15 2 2 15 8 8 16 18 18 23 19 19 23 3 3 21 4 6 6 6 7 7 7 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 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 15 10 13 13 16 17 17 20 11 24 25 24 25 25 12 26 27 26 27 27 14 28 29 28 29 29 10 30 31 30 31 31 6 7 7 32 33 34 33 34 34 18 19 19 20 35 35 8 36 36 15 21 21 15 22 22 16 37 37 23 38 38 23 39 39 21 22 22 119.6204 115.8538 122.5338 115.3246 129.571 123.735 106.3276 105.6287 113.2157 108.8795 107.6387 109.0558 110.5357 107.3348 113.5366 107.3488 110.4848 108.8435 107.9792 108.5385 113.3281 110.0048 107.0352 110.0309 110.0775 106.0731 113.259 110.8512 103.655 111.2094 108.951 108.5388 124.3843 119.7323 115.8312 111.5408 111.1407 110.9527 107.7573 107.441 107.8306 119.2204 123.7259 116.8301 105.3979 122.0452 132.4935 111.8491 121.0437 127.107 119.0927 118.547 122.3584 120.1255 117.9886 121.8701 110.7785 121.5051 127.7109 118.6041 120.3821 121.0134 119.0372 120.087 120.8757 119.3525 119.416 121.2305 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 15 12 12 10 10 10 13 13 13 9 9 9 13 13 13 9 9 10 10 16 16 17 17 13 13 17 17 13 13 16 16 20 20 17 17 6 6 6 24 24 24 25 25 25 6 6 6 26 26 26 27 27 27 9 9 9 28 28 28 29 29 29 4 4 19 19 4 4 18 18 7 7 35 35 1 1 15 15 2 2 15 15 18 18 38 38 19 19 39 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 12 12 12 15 15 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 17 17 20 20 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 10 30 31 18 19 11 24 25 11 24 25 12 26 27 12 26 27 5 7 5 7 5 6 5 6 20 35 20 35 8 36 8 36 7 36 16 37 14 28 29 14 28 29 14 28 29 4 30 31 4 30 31 4 30 31 32 33 34 32 33 34 32 33 34 1 21 1 21 2 22 2 22 8 37 8 37 23 38 23 38 23 39 23 39 3 22 3 22 3 21 3 68.6707 -57.1387 -173.4123 -115.3852 70.2268 62.618 -175.9063 -59.8556 -88.1802 33.2955 149.3462 141.8948 21.553 -96.6299 -65.1738 174.4845 56.3015 142.6397 -40.0038 -8.2997 169.0568 143.0733 -34.4145 -28.9963 153.516 -173.926 3.5144 -0.7927 176.6476 175.0147 -5.1434 1.3774 -178.7807 -1.3401 178.8297 0.8083 -178.3988 61.1998 -62.4403 -177.2567 -60.1767 176.1832 61.3668 -177.9524 58.4075 -56.4089 -72.8436 52.7742 172.3677 46.6493 172.2672 -68.1394 164.2913 -70.0909 49.5026 -63.7783 56.4988 176.4732 59.8475 -179.8754 -59.901 176.3998 -63.3231 56.6512 2.3514 -177.1301 177.1219 -2.3596 -0.9988 177.5239 -175.5105 3.0123 0.0168 179.1623 -177.0404 2.105 -179.2685 0.9616 0.2156 -179.5542 177.0383 -2.8248 -1.5147 178.6221 -178.2097 1.4192 1.5586 -178.8125 178.8421 -0.7866 -1.2959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0579877158 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 360.5383999999998 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2.985444 2.804791 3.429188 4.951273 2.864986 3.298436 2.183768 4.613621 2.748065 1.093377 5.868491 4.506253 3.857192 6.175969 6.357670 5.276198 6.857436 7.011262 7.225934 3.218921 3.859606 3.771762 2.825832 2.523180 3.084151 4.679158 5.147427 0.000000 6.538162 7.449515 7.941242 6.504682 4.008811 3.397690 3.330705 4.309739 2.803512 4.386221 2.179433 5.730638 3.353437 1.094246 6.365360 4.022761 3.593476 6.365978 6.771289 4.531902 6.724008 7.099621 7.061618 2.598606 3.796920 4.692363 4.263648 3.081143 2.540850 5.806909 6.447797 1.767097 0.000000 6.922486 8.339462 9.323589 6.926218 4.730772 4.076935 4.762321 5.994738 3.506824 4.537428 2.175742 6.005208 4.322624 1.092476 7.098627 5.575070 5.123997 7.124529 7.741138 6.238983 7.726063 8.292433 8.268887 3.777609 4.328546 4.644918 4.116208 2.514304 2.495110 6.258233 6.466541 1.762104 1.767194 0.000000 4.384916 4.483872 3.550853 4.370548 3.969041 2.861503 2.164474 3.318960 2.893361 4.153757 4.319617 4.541166 2.878614 4.812216 3.354270 1.074442 3.244699 3.178588 3.227915 2.234698 2.875657 2.913793 2.707086 2.284313 3.096204 4.520401 4.955089 5.050416 4.705173 4.473030 5.622152 4.888019 4.472666 5.874481 0.000000 7.676383 5.732320 7.313525 6.427676 2.695117 4.009501 2.146214 2.136409 4.609292 5.051664 5.042154 5.590736 2.743194 4.185861 6.107762 3.245885 1.078152 6.687459 5.750288 3.199391 6.897307 5.967324 6.534447 4.226142 5.596223 5.949094 4.981296 5.737687 5.788547 4.980487 6.422792 3.653923 3.679980 4.999233 4.220993 0.000000 7.058001 6.165953 4.201062 6.958384 5.455020 5.175436 3.248868 2.155016 5.104003 6.585680 6.180413 6.981928 4.621209 6.147735 5.899528 2.196187 3.166994 5.791695 5.319626 1.078739 5.113366 4.549449 4.424478 4.152002 5.546587 7.093617 7.169220 7.130140 6.409236 6.637975 8.065088 6.267843 5.368668 7.100781 2.750237 4.186321 0.000000 2.839557 5.612095 2.870272 4.529962 6.646232 4.861174 5.454280 6.669848 4.555820 5.478109 5.920794 5.548778 5.618209 7.071449 3.423198 4.485697 6.651844 2.149375 3.865484 5.411093 1.080842 3.402848 2.156171 4.422542 3.810166 5.226306 6.547507 6.293883 5.964831 5.960240 6.386515 7.339692 7.019852 7.993841 3.418730 7.584845 5.443501 0.000000 5.608320 2.820966 2.867533 4.578732 5.383161 5.166417 4.520653 5.181782 5.882651 5.842613 7.375241 5.220544 4.907945 7.851313 3.418713 3.846558 5.234224 3.856570 2.147361 4.328472 3.402122 1.080737 2.153126 5.623653 5.855889 6.354966 6.697470 7.831925 7.936563 4.805384 6.136174 7.590838 7.645213 8.942262 3.472004 6.020036 4.462335 4.299143 0.000000 C15H16Cl3N3O2 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 0 360.5383999999998 AuxInfo=1/0/N:14,11,20,9,16,10,12,21,22,17,23,18,19,15,13,3,1,2,8,6,7,5,4/E:(8,9)(12,13)(17,18)/CRV:3.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.2,22.1/rA:39ClClClOO1NNN2CCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;s6;s6;s9;s4s10;s5s6s7;s11;s4;s7;s7s8;s1s15;s2s15;s8s16;s18;s19;s3s21s22;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2343515 0.1912598 0.1623093 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= 645 645 645 645 645 MxSgAt= 39 MxSgA2= 39. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 649 A 626 A 626 1007 649 97 97 2575.3333876790 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 -0.0596930913 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 649 A 626 A 626 1007 649 97 97 2431.5830616223 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 -0.0503603925 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 649 A 626 A 626 1007 649 97 97 2536.1198444382 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 -0.0556311210 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 649 A 626 A 626 1007 649 97 97 2561.3281181343 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 -0.0583134769 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 649 A 626 A 626 1007 649 97 97 2559.1065777169 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 -0.0582179104 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 649 A 626 A 626 1007 649 97 97 2557.9854577935 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 -0.0581418002 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 649 A 626 A 626 1007 649 97 97 2550.1938737537 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 -0.0576788666 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 649 A 626 A 626 1007 649 97 97 2555.5824068104 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 -0.0579371364 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 649 A 626 A 626 1007 649 97 97 2557.3184749830 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 -0.0580624290 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 649 A 626 A 626 1007 649 97 97 2556.0235586502 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 -0.0579768058 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 649 A 626 A 626 1007 649 97 97 2558.7219489297 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 -0.0581655838 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 649 A 626 A 626 1007 649 97 97 2556.8961440300 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 -0.0580342660 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 649 A 626 A 626 1007 649 97 97 2556.8773006134 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 -0.0580420237 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 649 A 626 A 626 1007 649 97 97 2556.9946666806 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 -0.0580502067 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 649 A 626 A 626 1007 649 97 97 2557.0455728780 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 -0.0580551800 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 649 A 626 A 626 1007 649 97 97 2557.0947401018 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 -0.0580578047 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= 626 RedAO= T EigKep= 1.25D-06 NBF= 626 NBsUse= 624 1.00D-06 EigRej= 9.96D-07 NBFU= 624 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= 645 645 645 645 645 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -2276.28184828849 -2276.46256645762 -0.180718169138 -2276.80915264245 -0.346586184824 -2276.84511527361 -0.035962631162 -2276.88179693646 -0.036681662850 -2276.88298530548 -0.001188369024 -2276.88313261940 -0.000147313920 -2276.88313956724 -0.000006947836 -2276.88314092933 -0.000001362092 -2276.88314114284 -0.000000213512 -2276.88314115322 -0.000000010378 -2276.88314115485 -0.000000001623 -2276.88314115488 -0.000000000036 -2276.88314115461 0.000000000276 -2276.88314115484 -0.000000000236 -2276.88314115514 -0.000000000293 -2276.88314115468 0.000000000457 -2276.88314115 17 2.270630861620e+03 -1.051444920378e+04 3.393739078330e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245867807 LenY= 4245445957 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. -2.97139258e-01 -1.37524028e+00 -1.02694748e+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 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 -0.005328845 -0.009877635 -0.009035443 0.001954601 -0.000348091 0.014395206 0.004677367 0.011952053 -0.006167686 0.003208933 -0.011799651 0.000111706 -0.000890077 -0.004808321 0.015555353 0.002574359 -0.000405064 -0.001471134 0.000180968 -0.003744789 -0.000795811 -0.003335378 0.014671530 0.002483590 0.000468900 0.002366807 -0.008872855 -0.002284567 -0.008720031 -0.000548520 -0.002064749 -0.002581214 -0.002405822 -0.006361525 -0.002523025 0.009631833 -0.000336127 -0.000044775 -0.004871238 -0.003146207 0.001316225 0.002320295 0.000632169 0.006140891 -0.002158713 0.007663851 -0.002425816 -0.009512111 -0.009909768 -0.002374502 0.012777069 0.002646058 0.003895477 0.001227220 0.001026021 0.001870239 -0.004626957 0.006850520 0.006987621 -0.008864191 -0.000231269 0.000639930 -0.005056743 0.001649494 0.003933593 0.002853738 -0.002335018 -0.005335907 0.002784351 -0.000088913 0.000350597 0.000952633 0.000889143 -0.000522764 -0.000254127 0.001253835 0.000297935 -0.000580212 -0.000915876 0.001321217 0.001249415 0.000586913 -0.001214884 0.000595029 -0.000433075 0.000336303 -0.001805573 0.000081667 0.001635932 -0.001052804 0.000692408 -0.001004924 -0.000235786 0.001615316 -0.000180267 0.001539181 0.000567710 0.001872570 -0.000246992 -0.002056772 -0.000716320 -0.000446647 -0.000451732 -0.000217125 0.001042309 0.000417938 -0.001549200 0.000001324 0.000362789 0.000427147 -0.000344222 -0.000075305 0.000043570 -0.000400051 0.000244244 0.000334668 0.000233385 0.015555353 0.004601549 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2276.88686306028 -2276.88686518127 -0.000002120993 -2276.88686516191 0.000000019368 -2276.88686521760 -0.000000055695 -2276.88686522033 -0.000000002725 -2276.88686522051 -0.000000000189 -2276.88686522091 -0.000000000392 -2276.88686522069 0.000000000219 -2276.88686522050 0.000000000184 -2276.88686522 9 2.269958702054e+03 -1.048161269207e+04 3.377730442495e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245867807 LenY= 4245445957 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) PT193501.900S Thu Dec 9 16:06:26 2021 -2.70369445e-01 -1.38098761e+00 -1.04048125e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -2276.8868652 6.778E-9 4.171E-6 4.795816,-5.3475911,0.551775,9.6641343,4.2825812,-4.4978408 C01 [X(C15H16Cl3N3O2)] -0.4799849 -1.2630642 -1.1122549 0.000001529 0.000000410 0.000000250 -0.000000938 -0.000002026 0.000001008 -0.000000641 0.000000936 0.000001564 -0.000001786 0.000008232 0.000000526 -0.000001878 -0.000000400 -0.000003780 0.000009297 0.000004724 -0.000003835 0.000001796 -0.000008572 0.000002200 -0.000007083 -0.000012511 0.000004533 -0.000008538 -0.000003641 -0.000000757 -0.000003834 -0.000005795 0.000005169 0.000006782 0.000003657 0.000002188 0.000003357 -0.000002350 -0.000012127 -0.000005652 0.000005200 0.000008636 0.000003684 0.000002615 -0.000002019 0.000001498 -0.000006649 0.000008927 -0.000008089 0.000002863 -0.000005117 0.000003392 0.000009495 -0.000003784 0.000001168 0.000005166 -0.000000897 -0.000005918 -0.000009452 -0.000005387 0.000010395 -0.000000590 0.000000808 0.000000404 -0.000001867 -0.000006840 0.000003478 0.000011419 0.000001042 0.000001644 -0.000002844 0.000004605 0.000001617 0.000000931 -0.000000558 -0.000000675 0.000000251 -0.000000269 0.000000884 0.000000528 -0.000000201 0.000002794 0.000001140 -0.000002521 -0.000000677 0.000000282 -0.000001354 -0.000000468 -0.000000545 -0.000001356 -0.000000649 -0.000000096 0.000003867 0.000001782 0.000001251 0.000003139 -0.000001717 -0.000001948 -0.000000392 -0.000001042 -0.000001906 -0.000000908 -0.000000424 -0.000001263 0.000000047 -0.000001994 0.000002096 0.000000053 -0.000002199 0.000000181 0.000000375 -0.000000567 0.000000980 0.000001346 -0.000000542 0.000001401 0.000002082 -0.000000187 -0.000001303 -0.000000263 360.5383999999998 AuxInfo=1/0/N:14,11,20,9,16,10,12,21,22,17,23,18,19,15,13,3,1,2,8,6,7,5,4/E:(8,9)(12,13)(17,18)/CRV:3.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.2,22.1/rA:39ClClClOO1NNN2CCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;s6;s6;s9;s4s10;s5s6s7;s11;s4;s7;s7s8;s1s15;s2s15;s8s16;s18;s19;s3s21s22;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-DEPAZ22 PAULAPLA Optimization prochloraz CONF18 gas EM64L-G16RevC.01 111 C1[X(C15H16Cl3N3O2)] 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 0 360.5383999999998 AuxInfo=1/0/N:14,11,20,9,16,10,12,21,22,17,23,18,19,15,13,3,1,2,8,6,7,5,4/E:(8,9)(12,13)(17,18)/CRV:3.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.2,22.1/rA:39ClClClOO1NNN2CCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;s6;s6;s9;s4s10;s5s6s7;s11;s4;s7;s7s8;s1s15;s2s15;s8s16;s18;s19;s3s21s22;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization prochloraz CONF18 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 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 34.9688527 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 3 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 14.2400000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/paulapla/almacen/ADAMA/censo_results/prochloraz/gas/CONF18/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 1 2 3 4 4 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 14 14 14 15 15 16 16 17 18 19 20 21 21 22 22 18 19 23 12 15 13 9 10 13 13 16 17 17 20 11 24 25 12 26 27 14 28 29 30 31 32 33 34 18 19 20 35 36 21 22 37 23 38 23 39 1.7521 1.7488 1.753 1.448 1.3561 1.2162 1.4794 1.4729 1.371 1.4257 1.3935 1.3813 1.3053 1.3852 1.5351 1.0872 1.0909 1.5247 1.0897 1.0957 1.531 1.095 1.0956 1.0876 1.09 1.0934 1.0942 1.0925 1.4048 1.4055 1.3638 1.0744 1.0782 1.3899 1.3913 1.0787 1.3902 1.0808 1.3885 1.0807 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 12 9 9 10 13 13 16 17 6 6 6 11 11 24 6 6 6 12 12 26 9 9 9 14 14 28 4 4 4 10 10 30 5 5 6 11 11 11 32 32 33 4 4 18 7 7 20 7 7 8 1 1 15 2 2 15 8 8 16 18 18 23 19 19 23 3 3 21 4 6 6 6 7 7 7 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 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 15 10 13 13 16 17 17 20 11 24 25 24 25 25 12 26 27 26 27 27 14 28 29 28 29 29 10 30 31 30 31 31 6 7 7 32 33 34 33 34 34 18 19 19 20 35 35 8 36 36 15 21 21 15 22 22 16 37 37 23 38 38 23 39 39 21 22 22 119.6204 115.8538 122.5338 115.3246 129.571 123.735 106.3276 105.6287 113.2157 108.8795 107.6387 109.0558 110.5357 107.3348 113.5366 107.3488 110.4848 108.8435 107.9792 108.5385 113.3281 110.0048 107.0352 110.0309 110.0775 106.0731 113.259 110.8512 103.655 111.2094 108.951 108.5388 124.3843 119.7323 115.8312 111.5408 111.1407 110.9527 107.7573 107.441 107.8306 119.2204 123.7259 116.8301 105.3979 122.0452 132.4935 111.8491 121.0437 127.107 119.0927 118.547 122.3584 120.1255 117.9886 121.8701 110.7785 121.5051 127.7109 118.6041 120.3821 121.0134 119.0372 120.087 120.8757 119.3525 119.416 121.2305 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 15 15 15 12 12 10 10 10 13 13 13 9 9 9 13 13 13 9 9 10 10 16 16 17 17 13 13 17 17 13 13 16 16 20 20 17 17 6 6 6 24 24 24 25 25 25 6 6 6 26 26 26 27 27 27 9 9 9 28 28 28 29 29 29 4 4 19 19 4 4 18 18 7 7 35 35 1 1 15 15 2 2 15 15 18 18 38 38 19 19 39 39 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 12 12 12 15 15 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 17 17 20 20 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 10 30 31 18 19 11 24 25 11 24 25 12 26 27 12 26 27 5 7 5 7 5 6 5 6 20 35 20 35 8 36 8 36 7 36 16 37 14 28 29 14 28 29 14 28 29 4 30 31 4 30 31 4 30 31 32 33 34 32 33 34 32 33 34 1 21 1 21 2 22 2 22 8 37 8 37 23 38 23 38 23 39 23 39 3 22 3 22 3 21 3 21 68.6707 -57.1387 -173.4123 -115.3852 70.2268 62.618 -175.9063 -59.8556 -88.1802 33.2955 149.3462 141.8948 21.553 -96.6299 -65.1738 174.4845 56.3015 142.6397 -40.0038 -8.2997 169.0568 143.0733 -34.4145 -28.9963 153.516 -173.926 3.5144 -0.7927 176.6476 175.0147 -5.1434 1.3774 -178.7807 -1.3401 178.8297 0.8083 -178.3988 61.1998 -62.4403 -177.2567 -60.1767 176.1832 61.3668 -177.9524 58.4075 -56.4089 -72.8436 52.7742 172.3677 46.6493 172.2672 -68.1394 164.2913 -70.0909 49.5026 -63.7783 56.4988 176.4732 59.8475 -179.8754 -59.901 176.3998 -63.3231 56.6512 2.3514 -177.1301 177.1219 -2.3596 -0.9988 177.5239 -175.5105 3.0123 0.0168 179.1623 -177.0404 2.105 -179.2685 0.9616 0.2156 -179.5542 177.0383 -2.8248 -1.5147 178.6221 -178.2097 1.4192 1.5586 -178.8125 178.8421 -0.7866 -1.2959 179.0755 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00254 0.00303 0.00378 0.00404 0.00499 0.00522 0.00611 0.00891 0.01128 0.01329 0.01691 0.01740 0.01961 0.02069 0.02251 0.02287 0.02532 0.02682 0.02722 0.02981 0.03139 0.03592 0.03623 0.03907 0.04326 0.04446 0.04564 0.04632 0.04750 0.04945 0.05234 0.05449 0.05677 0.05928 0.07128 0.07535 0.08318 0.08659 0.09833 0.09980 0.10198 0.10587 0.10746 0.11339 0.11429 0.11895 0.12192 0.12973 0.13421 0.14216 0.14280 0.15944 0.15962 0.16079 0.16116 0.16259 0.18433 0.19231 0.20083 0.20517 0.21865 0.22277 0.22394 0.23138 0.23339 0.24024 0.24504 0.25278 0.25515 0.26104 0.26505 0.27565 0.28175 0.29446 0.29713 0.30966 0.32040 0.32427 0.32658 0.32961 0.33190 0.33330 0.33522 0.33983 0.34195 0.34260 0.34744 0.35005 0.35867 0.36111 0.36486 0.36575 0.36864 0.37173 0.37502 0.37876 0.38759 0.39289 0.39917 0.42816 0.43425 0.45780 0.46265 0.46661 0.46989 0.49927 0.52503 0.53487 0.58248 0.81730 1.12934 Angle between quadratic step and forces= 73.54 degrees. 1 2 0.00039634 0.00000007 0.00000002 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 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 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 3.31106 3.30480 3.31268 2.73625 2.56258 2.29825 2.79572 2.78340 2.59089 2.69426 2.63326 2.61020 2.46664 2.61760 2.90098 2.05454 2.06158 2.88133 2.05931 2.07052 2.89326 2.06927 2.07046 2.05525 2.05972 2.06618 2.06783 2.06448 2.65470 2.65609 2.57713 2.03040 2.03741 2.62662 2.62911 2.03852 2.62701 2.04250 2.62382 2.04230 2.08777 2.02203 2.13862 2.01279 2.26144 2.15958 1.85577 1.84357 1.97599 1.90031 1.87865 1.90338 1.92921 1.87335 1.98159 1.87359 1.92832 1.89968 1.88459 1.89435 1.97795 1.91995 1.86812 1.92040 1.92122 1.85133 1.97674 1.93472 1.80912 1.94097 1.90155 1.89436 2.17092 2.08972 2.02164 1.94675 1.93977 1.93649 1.88072 1.87520 1.88200 2.08079 2.15942 2.03907 1.83954 2.13009 2.31245 1.95214 2.11261 2.21844 2.07856 2.06903 2.13556 2.09659 2.05929 2.12703 1.93345 2.12066 2.22898 2.07003 2.10106 2.11208 2.07759 2.09591 2.10968 2.08309 2.08420 2.11587 1.19853 -0.99726 -3.02662 -2.01385 1.22569 1.09289 -3.07014 -1.04468 -1.53903 0.58112 2.60658 2.47653 0.37617 -1.68651 -1.13750 3.04533 0.98265 2.48953 -0.69820 -0.14486 2.95060 2.49710 -0.60065 -0.50608 2.67936 -3.03558 0.06134 -0.01384 3.08308 3.05458 -0.08977 0.02404 -3.12031 -0.02339 3.12117 0.01411 -3.11365 1.06814 -1.08979 -3.09371 -1.05028 3.07498 1.07105 -3.10585 1.01940 -0.98452 -1.27136 0.92108 3.00838 0.81418 3.00663 -1.18926 2.86742 -1.22332 0.86398 -1.11314 0.98609 3.08004 1.04454 -3.13942 -1.04547 3.07876 -1.10520 0.98875 0.04104 -3.09150 3.09136 -0.04118 -0.01743 3.09838 -3.06324 0.05257 0.00029 3.12697 -3.08994 0.03674 -3.12883 0.01678 0.00376 -3.13381 3.08990 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0.00004 -0.00005 0.00001 0.00002 -0.00003 0.00001 0.00001 -0.00001 0.00002 -0.00002 -0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00000 0.00002 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00029 0.00030 0.00034 -0.00008 -0.00010 0.00001 0.00004 0.00002 0.00029 0.00032 0.00030 0.00018 0.00021 0.00019 -0.00009 -0.00006 -0.00009 -0.00034 -0.00041 -0.00006 -0.00013 0.00020 0.00027 0.00039 0.00046 0.00022 0.00016 0.00006 -0.00000 -0.00018 -0.00019 -0.00003 -0.00005 -0.00001 0.00001 0.00005 -0.00000 0.00002 0.00001 0.00003 -0.00000 -0.00001 0.00001 0.00001 0.00000 0.00002 0.00007 0.00008 0.00002 0.00003 0.00004 -0.00001 0.00006 0.00007 0.00002 -0.00004 0.00000 -0.00001 -0.00003 0.00001 0.00001 -0.00006 -0.00002 -0.00002 -0.00003 -0.00001 -0.00001 0.00001 0.00007 0.00004 0.00005 0.00002 -0.00007 -0.00001 0.00000 0.00006 -0.00001 0.00004 -0.00002 0.00002 -0.00006 -0.00002 -0.00003 0.00001 0.00005 0.00002 -0.00000 -0.00003 -0.00002 0.00001 -0.00006 -0.00003 -0.00000 0.00001 0.00000 -0.00003 -0.00002 -0.00001 0.00002 0.00002 0.00004 -0.00003 0.00002 0.00002 -0.00003 0.00002 -0.00003 0.00001 -0.00000 -0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00002 -0.00001 -0.00000 0.00000 -0.00001 0.00002 -0.00000 0.00001 -0.00000 -0.00001 -0.00001 0.00001 -0.00003 -0.00007 -0.00003 -0.00000 -0.00000 -0.00002 0.00001 0.00002 -0.00001 -0.00002 0.00002 -0.00001 -0.00001 -0.00004 -0.00001 0.00002 0.00000 0.00002 0.00001 0.00003 -0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00000 0.00002 0.00002 -0.00002 0.00004 -0.00005 0.00001 0.00002 -0.00003 0.00001 0.00001 -0.00001 0.00002 -0.00002 -0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00000 0.00002 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00029 0.00030 0.00034 -0.00008 -0.00010 0.00001 0.00004 0.00002 0.00029 0.00032 0.00030 0.00018 0.00021 0.00019 -0.00009 -0.00006 -0.00009 -0.00034 -0.00041 -0.00006 -0.00013 0.00020 0.00027 0.00039 0.00046 0.00022 0.00016 0.00006 -0.00000 -0.00018 -0.00019 -0.00003 -0.00005 -0.00001 0.00001 0.00005 -0.00000 0.00002 0.00001 0.00003 -0.00000 -0.00001 0.00001 0.00001 0.00000 0.00002 0.00007 0.00008 0.00002 0.00003 0.00004 -0.00001 0.00006 0.00007 0.00002 -0.00004 0.00000 -0.00001 -0.00003 0.00001 0.00001 -0.00006 -0.00002 -0.00002 -0.00003 -0.00001 -0.00001 0.00001 0.00007 0.00004 0.00005 0.00002 -0.00007 -0.00001 0.00000 0.00006 -0.00001 0.00004 -0.00002 0.00002 -0.00006 -0.00002 -0.00003 0.00001 0.00005 0.00002 -0.00000 -0.00003 -0.00002 0.00001 -0.00006 -0.00003 3.31106 3.30482 3.31268 2.73623 2.56256 2.29825 2.79574 2.78342 2.59092 2.69423 2.63328 2.61022 2.46660 2.61762 2.90095 2.05454 2.06158 2.88132 2.05931 2.07051 2.89325 2.06927 2.07047 2.05527 2.05972 2.06618 2.06782 2.06448 2.65471 2.65607 2.57711 2.03040 2.03741 2.62662 2.62913 2.03852 2.62702 2.04249 2.62381 2.04229 2.08778 2.02200 2.13854 2.01277 2.26144 2.15958 1.85575 1.84358 1.97601 1.90030 1.87863 1.90340 1.92921 1.87333 1.98154 1.87358 1.92834 1.89968 1.88461 1.89437 1.97798 1.91994 1.86812 1.92039 1.92121 1.85131 1.97674 1.93474 1.80914 1.94095 1.90159 1.89431 2.17092 2.08974 2.02161 1.94676 1.93978 1.93648 1.88074 1.87517 1.88199 2.08080 2.15943 2.03906 1.83955 2.13009 2.31243 1.95214 2.11261 2.21843 2.07855 2.06904 2.13557 2.09658 2.05928 2.12705 1.93344 2.12066 2.22899 2.07002 2.10107 2.11209 2.07757 2.09592 2.10969 2.08309 2.08420 2.11588 1.19882 -0.99696 -3.02628 -2.01394 1.22559 1.09290 -3.07010 -1.04466 -1.53875 0.58144 2.60688 2.47671 0.37638 -1.68632 -1.13759 3.04526 0.98256 2.48920 -0.69861 -0.14492 2.95046 2.49730 -0.60037 -0.50569 2.67982 -3.03537 0.06149 -0.01378 3.08308 3.05441 -0.08996 0.02401 -3.12036 -0.02340 3.12117 0.01416 -3.11365 1.06816 -1.08977 -3.09368 -1.05028 3.07497 1.07106 -3.10585 1.01940 -0.98450 -1.27129 0.92116 3.00841 0.81422 3.00667 -1.18927 2.86749 -1.22325 0.86400 -1.11318 0.98609 3.08003 1.04451 -3.13940 -1.04546 3.07870 -1.10521 0.98873 0.04101 -3.09151 3.09135 -0.04118 -0.01736 3.09841 -3.06318 0.05259 0.00023 3.12696 -3.08994 0.03680 -3.12883 0.01682 0.00374 -3.13379 3.08984 -0.04933 -0.02646 3.11755 -3.11030 0.02479 0.02720 -3.12090 3.12136 -0.01372 -0.02268 3.12543 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000002 0.001267 0.000396 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.548402e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 3 4 4 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 14 14 14 15 15 16 16 17 18 19 20 21 21 22 22 18 19 23 12 15 13 9 10 13 13 16 17 17 20 11 24 25 12 26 27 14 28 29 30 31 32 33 34 18 19 20 35 36 21 22 37 23 38 23 39 1.7521 1.7488 1.753 1.448 1.3561 1.2162 1.4794 1.4729 1.371 1.4257 1.3935 1.3813 1.3053 1.3852 1.5351 1.0872 1.0909 1.5247 1.0897 1.0957 1.531 1.095 1.0956 1.0876 1.09 1.0934 1.0942 1.0925 1.4048 1.4055 1.3638 1.0744 1.0782 1.3899 1.3913 1.0787 1.3902 1.0808 1.3885 1.0807 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 9 9 10 13 13 16 17 6 6 6 11 11 24 6 6 6 12 12 26 9 9 9 14 14 28 4 4 4 10 10 30 5 5 6 11 11 11 32 32 33 4 4 18 7 7 20 7 7 8 1 1 15 2 2 15 8 8 16 18 18 23 19 19 23 3 3 21 4 6 6 6 7 7 7 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 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 15 10 13 13 16 17 17 20 11 24 25 24 25 25 12 26 27 26 27 27 14 28 29 28 29 29 10 30 31 30 31 31 6 7 7 32 33 34 33 34 34 18 19 19 20 35 35 8 36 36 15 21 21 15 22 22 16 37 37 23 38 38 23 39 39 21 22 22 119.6204 115.8538 122.5338 115.3246 129.571 123.735 106.3276 105.6287 113.2157 108.8795 107.6387 109.0558 110.5357 107.3348 113.5366 107.3488 110.4848 108.8435 107.9792 108.5385 113.3281 110.0048 107.0352 110.0309 110.0775 106.0731 113.259 110.8512 103.655 111.2094 108.951 108.5388 124.3843 119.7323 115.8312 111.5408 111.1407 110.9527 107.7573 107.441 107.8306 119.2204 123.7259 116.8301 105.3979 122.0452 132.4935 111.8491 121.0437 127.107 119.0927 118.547 122.3584 120.1255 117.9886 121.8701 110.7785 121.5051 127.7109 118.6041 120.3821 121.0134 119.0372 120.087 120.8757 119.3525 119.416 121.2305 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 15 12 12 10 10 10 13 13 13 9 9 9 13 13 13 9 9 10 10 16 16 17 17 13 13 17 17 13 13 16 16 20 20 17 17 6 6 6 24 24 24 25 25 25 6 6 6 26 26 26 27 27 27 9 9 9 28 28 28 29 29 29 4 4 19 19 4 4 18 18 7 7 35 35 1 1 15 15 2 2 15 15 18 18 38 38 19 19 39 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 12 12 12 15 15 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 17 17 20 20 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 10 30 31 18 19 11 24 25 11 24 25 12 26 27 12 26 27 5 7 5 7 5 6 5 6 20 35 20 35 8 36 8 36 7 36 16 37 14 28 29 14 28 29 14 28 29 4 30 31 4 30 31 4 30 31 32 33 34 32 33 34 32 33 34 1 21 1 21 2 22 2 22 8 37 8 37 23 38 23 38 23 39 23 39 3 22 3 22 3 21 3 68.6707 -57.1387 -173.4123 -115.3852 70.2268 62.618 -175.9063 -59.8556 -88.1802 33.2955 149.3462 141.8948 21.553 -96.6299 -65.1738 174.4845 56.3015 142.6397 -40.0038 -8.2997 169.0568 143.0733 -34.4145 -28.9963 153.516 -173.926 3.5144 -0.7927 176.6476 175.0147 -5.1434 1.3774 -178.7807 -1.3401 178.8297 0.8083 -178.3988 61.1998 -62.4403 -177.2567 -60.1767 176.1832 61.3668 -177.9524 58.4075 -56.4089 -72.8436 52.7742 172.3677 46.6493 172.2672 -68.1394 164.2913 -70.0909 49.5026 -63.7783 56.4988 176.4732 59.8475 -179.8754 -59.901 176.3998 -63.3231 56.6512 2.3514 -177.1301 177.1219 -2.3596 -0.9988 177.5239 -175.5105 3.0123 0.0168 179.1623 -177.0404 2.105 -179.2685 0.9616 0.2156 -179.5542 177.0383 -2.8248 -1.5147 178.6221 -178.2097 1.4192 1.5586 -178.8125 178.8421 -0.7866 -1.2959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 649 A 626 A 626 1007 649 97 97 2557.0947401018 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 -0.0580578047 0.000000 5.458449 0.000000 5.415171 5.402789 0.000000 2.939865 3.060550 5.914647 0.000000 5.917620 4.058000 7.072181 4.110909 0.000000 3.891879 4.431814 6.046439 3.121057 2.289581 0.000000 5.639878 4.546990 5.505739 4.759504 2.287303 2.369797 0.000000 7.536114 5.932729 5.876546 6.819617 4.089959 4.570713 2.225675 0.000000 3.744256 5.680540 6.071255 4.088177 3.563082 1.479432 2.919375 4.808187 0.000000 3.757640 4.463488 6.963865 2.482950 2.712963 1.472914 3.694685 5.915685 2.501736 0.000000 4.773590 6.943945 7.555308 5.171193 4.142638 2.517117 3.884881 5.589716 1.535133 3.076211 0.000000 3.890368 3.320198 6.789068 1.447962 3.023708 2.507576 4.253750 6.402819 3.753887 1.524734 4.570362 0.000000 5.091198 4.136833 6.179176 3.821561 1.216183 1.371038 1.425743 3.578414 2.500030 2.403501 3.344566 3.025675 0.000000 6.145336 7.322795 8.290972 6.039857 3.824610 3.067059 3.703744 5.089610 2.561678 3.733179 1.531045 5.170764 3.283973 0.000000 2.727098 2.738853 4.560111 1.356057 4.229164 3.084704 4.224286 6.085766 3.876703 3.090418 5.231242 2.424134 3.672973 6.113694 0.000000 5.319742 4.699513 4.265336 4.957362 3.548122 2.993733 1.393462 2.262487 3.150324 4.389862 4.377751 4.851135 2.550626 4.515582 4.078187 0.000000 7.017552 5.356093 6.294350 6.021356 2.851362 3.628385 1.381260 1.305287 4.097765 4.866207 4.782110 5.398152 2.475471 4.191509 5.505937 2.220768 0.000000 1.752139 4.018821 4.005943 2.381657 5.107621 3.433116 4.610056 6.356006 3.672000 3.662479 5.061809 3.466208 4.282546 6.172674 1.404805 4.140307 5.946315 0.000000 4.013940 1.748827 4.009919 2.435351 4.213796 3.688044 4.027016 5.547307 4.618086 3.974292 6.045826 3.176455 3.782446 6.691946 1.405542 3.783525 5.114649 2.394034 0.000000 6.606072 5.555875 4.574175 6.252946 4.401382 4.261950 2.193338 1.385175 4.330113 5.671371 5.374945 6.114886 3.592521 5.254767 5.324512 1.363758 2.143984 5.375560 4.815708 0.000000 2.707321 4.531701 2.719297 3.668096 5.807125 4.216691 4.783406 6.126056 4.226131 4.797149 5.692895 4.690252 4.865659 6.741998 2.448582 3.926295 6.006635 1.389949 2.784711 4.946820 0.000000 4.527642 2.697720 2.718769 3.701395 5.017870 4.417600 4.201763 5.255808 5.067012 5.034075 6.581642 4.472921 4.413419 7.213342 2.444614 3.526291 5.158908 2.775849 1.391266 4.307681 2.421135 0.000000 3.997927 3.991406 1.752992 4.161872 5.742524 4.629296 4.566290 5.558723 4.874999 5.361920 6.405020 5.077714 4.898417 7.219924 2.807568 3.590036 5.606936 2.390528 2.395557 4.372564 1.390153 1.388467 0.000000 4.308054 5.878862 5.565723 4.751665 3.822634 2.100400 2.487392 4.026125 1.087214 3.413756 2.151395 4.514798 2.646527 2.797761 4.261092 2.420284 3.548481 3.958853 4.747631 3.449881 4.161831 4.912692 4.622951 0.000000 2.775367 5.773552 5.760462 3.794749 4.361398 2.087339 3.731887 5.599756 1.090941 2.732681 2.172960 3.808951 3.312627 3.501725 3.538877 3.670419 5.000250 3.016614 4.496207 4.907762 3.615691 4.921389 4.526092 1.754704 0.000000 3.101172 5.170377 7.122389 2.635295 3.767757 2.077075 4.444220 6.646435 2.499347 1.089738 2.932470 2.141415 3.296799 3.955446 3.282505 4.933523 5.683029 3.506818 4.432803 6.257355 4.707448 5.433704 5.529416 3.541000 2.353879 0.000000 4.769556 5.097321 7.956250 3.384205 2.612856 2.121209 4.060361 6.199011 3.065782 1.095674 3.162225 2.134632 2.673043 3.469159 4.116553 5.003438 5.024706 4.757678 4.882945 6.183097 5.875386 5.970428 6.383703 3.967188 3.509387 1.774056 0.000000 4.646212 7.073305 8.160158 4.961623 4.390418 2.797754 4.617383 6.492949 2.169287 2.790425 1.095011 4.293129 3.784031 2.166021 5.287587 5.198801 5.575533 5.193225 6.261924 6.293296 6.037595 6.978717 6.861350 3.058378 2.501253 2.424671 2.727238 0.000000 4.994857 7.787737 7.730958 5.925370 5.169253 3.426595 4.590516 6.065067 2.131327 4.036314 1.095642 5.498241 4.280300 2.167085 5.873082 4.839763 5.438516 5.459026 6.725851 5.737149 5.933765 7.118029 6.740381 2.451643 2.443181 3.709184 4.205917 1.750374 0.000000 4.730520 2.645080 6.741393 2.097743 2.428253 2.734399 3.882787 5.886603 4.165747 2.169686 5.036616 1.087594 2.724331 5.373130 2.720118 4.600198 4.864917 3.959001 2.966944 5.740695 5.003890 4.247119 5.097836 4.749289 4.419043 3.052496 2.546735 4.913487 6.023798 0.000000 4.399277 3.967706 7.761095 2.007423 3.755284 3.425091 5.260282 7.406789 4.579964 2.142952 5.168619 1.089955 3.954923 5.757739 3.261158 5.927814 6.342880 4.261448 4.054838 7.183062 5.567111 5.405826 6.024706 5.441330 4.582181 2.512074 2.380782 4.682855 6.097206 1.767673 0.000000 6.298232 6.745259 8.410570 5.670544 2.985444 2.804791 3.429188 4.951273 2.864986 3.298436 2.183768 4.613621 2.748065 1.093377 5.868491 4.506253 3.857192 6.175969 6.357670 5.276198 6.857436 7.011262 7.225934 3.218921 3.859606 3.771762 2.825832 2.523180 3.084151 4.679158 5.147427 0.000000 6.538162 7.449515 7.941242 6.504682 4.008811 3.397690 3.330705 4.309739 2.803512 4.386221 2.179433 5.730638 3.353437 1.094246 6.365360 4.022761 3.593476 6.365978 6.771289 4.531902 6.724008 7.099621 7.061618 2.598606 3.796920 4.692363 4.263648 3.081143 2.540850 5.806909 6.447797 1.767097 0.000000 6.922486 8.339462 9.323589 6.926218 4.730772 4.076935 4.762321 5.994738 3.506824 4.537428 2.175742 6.005208 4.322624 1.092476 7.098627 5.575070 5.123997 7.124529 7.741138 6.238983 7.726063 8.292433 8.268887 3.777609 4.328546 4.644918 4.116208 2.514304 2.495110 6.258233 6.466541 1.762104 1.767194 0.000000 4.384916 4.483872 3.550853 4.370548 3.969041 2.861503 2.164474 3.318960 2.893361 4.153757 4.319617 4.541166 2.878614 4.812216 3.354270 1.074442 3.244699 3.178588 3.227915 2.234698 2.875657 2.913793 2.707086 2.284313 3.096204 4.520401 4.955089 5.050416 4.705173 4.473030 5.622152 4.888019 4.472666 5.874481 0.000000 7.676383 5.732320 7.313525 6.427676 2.695117 4.009501 2.146214 2.136409 4.609292 5.051664 5.042154 5.590736 2.743194 4.185861 6.107762 3.245885 1.078152 6.687459 5.750288 3.199391 6.897307 5.967324 6.534447 4.226142 5.596223 5.949094 4.981296 5.737687 5.788547 4.980487 6.422792 3.653923 3.679980 4.999233 4.220993 0.000000 7.058001 6.165953 4.201062 6.958384 5.455020 5.175436 3.248868 2.155016 5.104003 6.585680 6.180413 6.981928 4.621209 6.147735 5.899528 2.196187 3.166994 5.791695 5.319626 1.078739 5.113366 4.549449 4.424478 4.152002 5.546587 7.093617 7.169220 7.130140 6.409236 6.637975 8.065088 6.267843 5.368668 7.100781 2.750237 4.186321 0.000000 2.839557 5.612095 2.870272 4.529962 6.646232 4.861174 5.454280 6.669848 4.555820 5.478109 5.920794 5.548778 5.618209 7.071449 3.423198 4.485697 6.651844 2.149375 3.865484 5.411093 1.080842 3.402848 2.156171 4.422542 3.810166 5.226306 6.547507 6.293883 5.964831 5.960240 6.386515 7.339692 7.019852 7.993841 3.418730 7.584845 5.443501 0.000000 5.608320 2.820966 2.867533 4.578732 5.383161 5.166417 4.520653 5.181782 5.882651 5.842613 7.375241 5.220544 4.907945 7.851313 3.418713 3.846558 5.234224 3.856570 2.147361 4.328472 3.402122 1.080737 2.153126 5.623653 5.855889 6.354966 6.697470 7.831925 7.936563 4.805384 6.136174 7.590838 7.645213 8.942262 3.472004 6.020036 4.462335 4.299143 0.000000 C15H16Cl3N3O2 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 0 360.5383999999998 AuxInfo=1/0/N:14,11,20,9,16,10,12,21,22,17,23,18,19,15,13,3,1,2,8,6,7,5,4/E:(8,9)(12,13)(17,18)/CRV:3.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.2,22.1/rA:39ClClClOO1NNN2CCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;s6;s6;s9;s4s10;s5s6s7;s11;s4;s7;s7s8;s1s15;s2s15;s8s16;s18;s19;s3s21s22;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2343515 0.1912598 0.1623093 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= 626 RedAO= T EigKep= 1.25D-06 NBF= 626 NBsUse= 624 1.00D-06 EigRej= 9.96D-07 NBFU= 624 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= 645 645 645 645 645 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -2276.88686522083 -2276.88686522 1 2.269958702774e+03 -1.048161269116e+04 3.377730440865e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245867807 LenY= 4245445957 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. 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. 12043 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 4246732800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 820000000 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 81.27% of shell-pairs survive, threshold= 0.20 IRatSp=81. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 5.11D-14 1.00D-09 XBig12= 2.52D+02 4.27D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 5.11D-14 1.00D-09 XBig12= 6.36D+01 1.27D+00. 117 vectors produced by pass 2 Test12= 5.11D-14 1.00D-09 XBig12= 6.66D-01 5.41D-02. 117 vectors produced by pass 3 Test12= 5.11D-14 1.00D-09 XBig12= 4.22D-03 4.12D-03. 117 vectors produced by pass 4 Test12= 5.11D-14 1.00D-09 XBig12= 1.38D-05 3.91D-04. 111 vectors produced by pass 5 Test12= 5.11D-14 1.00D-09 XBig12= 2.59D-08 1.22D-05. 55 vectors produced by pass 6 Test12= 5.11D-14 1.00D-09 XBig12= 3.75D-11 3.53D-07. 3 vectors produced by pass 7 Test12= 5.11D-14 1.00D-09 XBig12= 5.04D-14 1.67D-08. InvSVY: IOpt=1 It= 1 EMax= 3.02D-14 Solved reduced A of dimension 754 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 232.75 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 216.513 27.013 253.562 -18.491 1.571 228.170 302.517 48.712 400.340 -48.908 5.159 387.375 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT110398.300S Thu Dec 9 17:38:04 2021 -2.70369099e-01 -1.38098704e+00 -1.04048237e+00 2.16513490e+02 2.70130297e+01 2.53562478e+02 -1.84913137e+01 1.57114848e+00 2.28169710e+02 -4.5139 -2.5726 -0.0020 -0.0014 0.0010 2.3423 13.3674 28.9373 36.5889 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 13.3418 28.9371 36.5889 40.7533 54.5428 77.5938 85.0384 90.1968 127.4272 132.3884 142.8340 164.8215 189.7714 196.7809 203.5571 210.9245 234.9185 248.7114 269.5809 290.1474 319.4336 331.9330 353.5215 373.9263 392.0037 419.4544 430.9437 438.3210 485.4882 521.7144 531.8552 553.8087 581.8123 590.7103 628.3559 662.0886 673.6308 684.9052 750.5326 759.9153 770.2585 800.9262 811.6282 828.0598 842.6653 863.4222 865.8753 874.8450 885.2550 888.3839 906.6563 915.4048 929.8629 992.3932 1021.5257 1039.9180 1053.3760 1082.6159 1096.1201 1102.7731 1107.8699 1123.3129 1146.0739 1149.1170 1194.5253 1222.4027 1227.3351 1266.8151 1270.5136 1279.6868 1287.2563 1301.2026 1311.0664 1314.8985 1336.1624 1368.5950 1384.3664 1392.9156 1407.9453 1409.5176 1413.4130 1427.0902 1440.9058 1469.0687 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#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 0 360.5383999999998 AuxInfo=1/0/N:14,11,20,9,16,10,12,21,22,17,23,18,19,15,13,3,1,2,8,6,7,5,4/E:(8,9)(12,13)(17,18)/CRV:3.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.2,22.1/rA:39ClClClOO1NNN2CCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;s6;s6;s9;s4s10;s5s6s7;s11;s4;s7;s7s8;s1s15;s2s15;s8s16;s18;s19;s3s21s22;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/prochloraz/gas/CONF18/opt-b3l #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 prochloraz CONF18 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 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 34.9688527 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 3 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 14.2400000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 649 A 626 A 626 1007 649 97 97 2557.0947401018 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 -0.0580578047 0.000000 5.458449 0.000000 5.415171 5.402789 0.000000 2.939865 3.060550 5.914647 0.000000 5.917620 4.058000 7.072181 4.110909 0.000000 3.891879 4.431814 6.046439 3.121057 2.289581 0.000000 5.639878 4.546990 5.505739 4.759504 2.287303 2.369797 0.000000 7.536114 5.932729 5.876546 6.819617 4.089959 4.570713 2.225675 0.000000 3.744256 5.680540 6.071255 4.088177 3.563082 1.479432 2.919375 4.808187 0.000000 3.757640 4.463488 6.963865 2.482950 2.712963 1.472914 3.694685 5.915685 2.501736 0.000000 4.773590 6.943945 7.555308 5.171193 4.142638 2.517117 3.884881 5.589716 1.535133 3.076211 0.000000 3.890368 3.320198 6.789068 1.447962 3.023708 2.507576 4.253750 6.402819 3.753887 1.524734 4.570362 0.000000 5.091198 4.136833 6.179176 3.821561 1.216183 1.371038 1.425743 3.578414 2.500030 2.403501 3.344566 3.025675 0.000000 6.145336 7.322795 8.290972 6.039857 3.824610 3.067059 3.703744 5.089610 2.561678 3.733179 1.531045 5.170764 3.283973 0.000000 2.727098 2.738853 4.560111 1.356057 4.229164 3.084704 4.224286 6.085766 3.876703 3.090418 5.231242 2.424134 3.672973 6.113694 0.000000 5.319742 4.699513 4.265336 4.957362 3.548122 2.993733 1.393462 2.262487 3.150324 4.389862 4.377751 4.851135 2.550626 4.515582 4.078187 0.000000 7.017552 5.356093 6.294350 6.021356 2.851362 3.628385 1.381260 1.305287 4.097765 4.866207 4.782110 5.398152 2.475471 4.191509 5.505937 2.220768 0.000000 1.752139 4.018821 4.005943 2.381657 5.107621 3.433116 4.610056 6.356006 3.672000 3.662479 5.061809 3.466208 4.282546 6.172674 1.404805 4.140307 5.946315 0.000000 4.013940 1.748827 4.009919 2.435351 4.213796 3.688044 4.027016 5.547307 4.618086 3.974292 6.045826 3.176455 3.782446 6.691946 1.405542 3.783525 5.114649 2.394034 0.000000 6.606072 5.555875 4.574175 6.252946 4.401382 4.261950 2.193338 1.385175 4.330113 5.671371 5.374945 6.114886 3.592521 5.254767 5.324512 1.363758 2.143984 5.375560 4.815708 0.000000 2.707321 4.531701 2.719297 3.668096 5.807125 4.216691 4.783406 6.126056 4.226131 4.797149 5.692895 4.690252 4.865659 6.741998 2.448582 3.926295 6.006635 1.389949 2.784711 4.946820 0.000000 4.527642 2.697720 2.718769 3.701395 5.017870 4.417600 4.201763 5.255808 5.067012 5.034075 6.581642 4.472921 4.413419 7.213342 2.444614 3.526291 5.158908 2.775849 1.391266 4.307681 2.421135 0.000000 3.997927 3.991406 1.752992 4.161872 5.742524 4.629296 4.566290 5.558723 4.874999 5.361920 6.405020 5.077714 4.898417 7.219924 2.807568 3.590036 5.606936 2.390528 2.395557 4.372564 1.390153 1.388467 0.000000 4.308054 5.878862 5.565723 4.751665 3.822634 2.100400 2.487392 4.026125 1.087214 3.413756 2.151395 4.514798 2.646527 2.797761 4.261092 2.420284 3.548481 3.958853 4.747631 3.449881 4.161831 4.912692 4.622951 0.000000 2.775367 5.773552 5.760462 3.794749 4.361398 2.087339 3.731887 5.599756 1.090941 2.732681 2.172960 3.808951 3.312627 3.501725 3.538877 3.670419 5.000250 3.016614 4.496207 4.907762 3.615691 4.921389 4.526092 1.754704 0.000000 3.101172 5.170377 7.122389 2.635295 3.767757 2.077075 4.444220 6.646435 2.499347 1.089738 2.932470 2.141415 3.296799 3.955446 3.282505 4.933523 5.683029 3.506818 4.432803 6.257355 4.707448 5.433704 5.529416 3.541000 2.353879 0.000000 4.769556 5.097321 7.956250 3.384205 2.612856 2.121209 4.060361 6.199011 3.065782 1.095674 3.162225 2.134632 2.673043 3.469159 4.116553 5.003438 5.024706 4.757678 4.882945 6.183097 5.875386 5.970428 6.383703 3.967188 3.509387 1.774056 0.000000 4.646212 7.073305 8.160158 4.961623 4.390418 2.797754 4.617383 6.492949 2.169287 2.790425 1.095011 4.293129 3.784031 2.166021 5.287587 5.198801 5.575533 5.193225 6.261924 6.293296 6.037595 6.978717 6.861350 3.058378 2.501253 2.424671 2.727238 0.000000 4.994857 7.787737 7.730958 5.925370 5.169253 3.426595 4.590516 6.065067 2.131327 4.036314 1.095642 5.498241 4.280300 2.167085 5.873082 4.839763 5.438516 5.459026 6.725851 5.737149 5.933765 7.118029 6.740381 2.451643 2.443181 3.709184 4.205917 1.750374 0.000000 4.730520 2.645080 6.741393 2.097743 2.428253 2.734399 3.882787 5.886603 4.165747 2.169686 5.036616 1.087594 2.724331 5.373130 2.720118 4.600198 4.864917 3.959001 2.966944 5.740695 5.003890 4.247119 5.097836 4.749289 4.419043 3.052496 2.546735 4.913487 6.023798 0.000000 4.399277 3.967706 7.761095 2.007423 3.755284 3.425091 5.260282 7.406789 4.579964 2.142952 5.168619 1.089955 3.954923 5.757739 3.261158 5.927814 6.342880 4.261448 4.054838 7.183062 5.567111 5.405826 6.024706 5.441330 4.582181 2.512074 2.380782 4.682855 6.097206 1.767673 0.000000 6.298232 6.745259 8.410570 5.670544 2.985444 2.804791 3.429188 4.951273 2.864986 3.298436 2.183768 4.613621 2.748065 1.093377 5.868491 4.506253 3.857192 6.175969 6.357670 5.276198 6.857436 7.011262 7.225934 3.218921 3.859606 3.771762 2.825832 2.523180 3.084151 4.679158 5.147427 0.000000 6.538162 7.449515 7.941242 6.504682 4.008811 3.397690 3.330705 4.309739 2.803512 4.386221 2.179433 5.730638 3.353437 1.094246 6.365360 4.022761 3.593476 6.365978 6.771289 4.531902 6.724008 7.099621 7.061618 2.598606 3.796920 4.692363 4.263648 3.081143 2.540850 5.806909 6.447797 1.767097 0.000000 6.922486 8.339462 9.323589 6.926218 4.730772 4.076935 4.762321 5.994738 3.506824 4.537428 2.175742 6.005208 4.322624 1.092476 7.098627 5.575070 5.123997 7.124529 7.741138 6.238983 7.726063 8.292433 8.268887 3.777609 4.328546 4.644918 4.116208 2.514304 2.495110 6.258233 6.466541 1.762104 1.767194 0.000000 4.384916 4.483872 3.550853 4.370548 3.969041 2.861503 2.164474 3.318960 2.893361 4.153757 4.319617 4.541166 2.878614 4.812216 3.354270 1.074442 3.244699 3.178588 3.227915 2.234698 2.875657 2.913793 2.707086 2.284313 3.096204 4.520401 4.955089 5.050416 4.705173 4.473030 5.622152 4.888019 4.472666 5.874481 0.000000 7.676383 5.732320 7.313525 6.427676 2.695117 4.009501 2.146214 2.136409 4.609292 5.051664 5.042154 5.590736 2.743194 4.185861 6.107762 3.245885 1.078152 6.687459 5.750288 3.199391 6.897307 5.967324 6.534447 4.226142 5.596223 5.949094 4.981296 5.737687 5.788547 4.980487 6.422792 3.653923 3.679980 4.999233 4.220993 0.000000 7.058001 6.165953 4.201062 6.958384 5.455020 5.175436 3.248868 2.155016 5.104003 6.585680 6.180413 6.981928 4.621209 6.147735 5.899528 2.196187 3.166994 5.791695 5.319626 1.078739 5.113366 4.549449 4.424478 4.152002 5.546587 7.093617 7.169220 7.130140 6.409236 6.637975 8.065088 6.267843 5.368668 7.100781 2.750237 4.186321 0.000000 2.839557 5.612095 2.870272 4.529962 6.646232 4.861174 5.454280 6.669848 4.555820 5.478109 5.920794 5.548778 5.618209 7.071449 3.423198 4.485697 6.651844 2.149375 3.865484 5.411093 1.080842 3.402848 2.156171 4.422542 3.810166 5.226306 6.547507 6.293883 5.964831 5.960240 6.386515 7.339692 7.019852 7.993841 3.418730 7.584845 5.443501 0.000000 5.608320 2.820966 2.867533 4.578732 5.383161 5.166417 4.520653 5.181782 5.882651 5.842613 7.375241 5.220544 4.907945 7.851313 3.418713 3.846558 5.234224 3.856570 2.147361 4.328472 3.402122 1.080737 2.153126 5.623653 5.855889 6.354966 6.697470 7.831925 7.936563 4.805384 6.136174 7.590838 7.645213 8.942262 3.472004 6.020036 4.462335 4.299143 0.000000 C15H16Cl3N3O2 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 0 360.5383999999998 AuxInfo=1/0/N:14,11,20,9,16,10,12,21,22,17,23,18,19,15,13,3,1,2,8,6,7,5,4/E:(8,9)(12,13)(17,18)/CRV:3.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.2,22.1/rA:39ClClClOO1NNN2CCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;s6;s6;s9;s4s10;s5s6s7;s11;s4;s7;s7s8;s1s15;s2s15;s8s16;s18;s19;s3s21s22;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2343515 0.1912598 0.1623093 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= 626 RedAO= T EigKep= 1.25D-06 NBF= 626 NBsUse= 624 1.00D-06 EigRej= 9.96D-07 NBFU= 624 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= 645 645 645 645 645 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -2276.88686522062 -2276.88686522075 -0.000000000136 -2276.88686522071 0.000000000043 -2276.88686522 3 2.269958702368e+03 -1.048161269195e+04 3.377730442068e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245867807 LenY= 4245445957 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. PT2369.900S Thu Dec 9 17:40:03 2021 GINC-DEPAZ22 PAULAPLA 09-Dec-2021 0 Wavefunction prochloraz CONF18 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2276.8868652 RMSD=5.893e-10 Dipole=-0.4799849,-1.2630639,-1.1122552 Quadrupole=4.7958154,-5.3475897,0.5517743,9.6641341,4.2825813,-4.4978397 PG=C01 [X(C15H16Cl3N3O2)] 0 0.6992954817 -2.4922785249 -2.3500173716 0 2.1683998095 -0.4291911093 2.4852766207 0 2.8894731349 2.4498206827 -2.0293082901 0 0.965863558 -2.4985251357 0.5777308621 0 -1.8836176909 -0.2103341607 2.460338242 0 -1.6478720631 -0.8214759895 0.2664580988 0 -1.6575971707 1.4585206696 0.9125681456 0 -1.9135529663 3.6583498308 1.1336321224 0 -2.2665244138 -0.605703812 -1.0599773578 0 -1.4997156174 -2.2257872084 0.6853063973 0 -3.7107932698 -1.1190487481 -1.144813279 0 -0.2012851408 -2.5039235463 1.4346601696 0 -1.7575618532 0.0866603427 1.2877321588 0 -4.6590485757 -0.4266401473 -0.1622244279 0 1.3840749586 -1.3343315511 0.0221752319 0 -0.8855478022 2.0522819002 -0.0839871576 0 -2.2371981673 2.4920635906 1.6223083446 0 1.3453324979 -1.1880881544 -1.3744592904 0 1.9684132172 -0.2861013689 0.7538242775 0 -1.0606828889 3.3954543526 0.0742883847 0 1.811898898 -0.0468247209 -2.0161692278 0 2.4300894039 0.8722186098 0.1367574596 0 2.3388989695 0.9822838554 -1.2443333318 0 -2.2540293306 0.4578586638 -1.2851720601 0 -1.6396207203 -1.1024333517 -1.8018699045 0 -1.5240580269 -2.8379689645 -0.2158984368 0 -2.3333178891 -2.5232784621 1.3311449682 0 -3.7331322604 -2.2024481086 -0.9873491176 0 -4.049839317 -0.9550010253 -2.1736803328 0 -0.0729472071 -1.8168378873 2.2679086702 0 -0.2289676159 -3.5210822205 1.8253302501 0 -4.3789086017 -0.6277219768 0.8753502867 0 -4.652513968 0.6581749672 -0.3054290769 0 -5.6853043876 -0.7757914382 -0.2978568281 0 -0.2778705877 1.4736801763 -0.7550863245 0 -2.8747167719 2.2959175778 2.4693668046 0 -0.6151068028 4.1913675296 -0.5016120068 0 1.760054606 0.0348412756 -3.0926741698 0 2.8544182397 1.6698075941 0.729875599 Gaussian 16 9-Dec-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C15H16Cl3N3O2)] 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 0 360.5383999999998 AuxInfo=1/0/N:14,11,20,9,16,10,12,21,22,17,23,18,19,15,13,3,1,2,8,6,7,5,4/E:(8,9)(12,13)(17,18)/CRV:3.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.2,22.1/rA:39ClClClOO1NNN2CCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;s6;s6;s9;s4s10;s5s6s7;s11;s4;s7;s7s8;s1s15;s2s15;s8s16;s18;s19;s3s21s22;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/prochloraz/gas/CONF18/opt-b3l #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 prochloraz CONF18 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 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 34.9688527 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 3 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 14.2400000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 649 A 626 A 626 1007 649 97 97 2557.0947401018 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 -0.0580578047 0.000000 5.458449 0.000000 5.415171 5.402789 0.000000 2.939865 3.060550 5.914647 0.000000 5.917620 4.058000 7.072181 4.110909 0.000000 3.891879 4.431814 6.046439 3.121057 2.289581 0.000000 5.639878 4.546990 5.505739 4.759504 2.287303 2.369797 0.000000 7.536114 5.932729 5.876546 6.819617 4.089959 4.570713 2.225675 0.000000 3.744256 5.680540 6.071255 4.088177 3.563082 1.479432 2.919375 4.808187 0.000000 3.757640 4.463488 6.963865 2.482950 2.712963 1.472914 3.694685 5.915685 2.501736 0.000000 4.773590 6.943945 7.555308 5.171193 4.142638 2.517117 3.884881 5.589716 1.535133 3.076211 0.000000 3.890368 3.320198 6.789068 1.447962 3.023708 2.507576 4.253750 6.402819 3.753887 1.524734 4.570362 0.000000 5.091198 4.136833 6.179176 3.821561 1.216183 1.371038 1.425743 3.578414 2.500030 2.403501 3.344566 3.025675 0.000000 6.145336 7.322795 8.290972 6.039857 3.824610 3.067059 3.703744 5.089610 2.561678 3.733179 1.531045 5.170764 3.283973 0.000000 2.727098 2.738853 4.560111 1.356057 4.229164 3.084704 4.224286 6.085766 3.876703 3.090418 5.231242 2.424134 3.672973 6.113694 0.000000 5.319742 4.699513 4.265336 4.957362 3.548122 2.993733 1.393462 2.262487 3.150324 4.389862 4.377751 4.851135 2.550626 4.515582 4.078187 0.000000 7.017552 5.356093 6.294350 6.021356 2.851362 3.628385 1.381260 1.305287 4.097765 4.866207 4.782110 5.398152 2.475471 4.191509 5.505937 2.220768 0.000000 1.752139 4.018821 4.005943 2.381657 5.107621 3.433116 4.610056 6.356006 3.672000 3.662479 5.061809 3.466208 4.282546 6.172674 1.404805 4.140307 5.946315 0.000000 4.013940 1.748827 4.009919 2.435351 4.213796 3.688044 4.027016 5.547307 4.618086 3.974292 6.045826 3.176455 3.782446 6.691946 1.405542 3.783525 5.114649 2.394034 0.000000 6.606072 5.555875 4.574175 6.252946 4.401382 4.261950 2.193338 1.385175 4.330113 5.671371 5.374945 6.114886 3.592521 5.254767 5.324512 1.363758 2.143984 5.375560 4.815708 0.000000 2.707321 4.531701 2.719297 3.668096 5.807125 4.216691 4.783406 6.126056 4.226131 4.797149 5.692895 4.690252 4.865659 6.741998 2.448582 3.926295 6.006635 1.389949 2.784711 4.946820 0.000000 4.527642 2.697720 2.718769 3.701395 5.017870 4.417600 4.201763 5.255808 5.067012 5.034075 6.581642 4.472921 4.413419 7.213342 2.444614 3.526291 5.158908 2.775849 1.391266 4.307681 2.421135 0.000000 3.997927 3.991406 1.752992 4.161872 5.742524 4.629296 4.566290 5.558723 4.874999 5.361920 6.405020 5.077714 4.898417 7.219924 2.807568 3.590036 5.606936 2.390528 2.395557 4.372564 1.390153 1.388467 0.000000 4.308054 5.878862 5.565723 4.751665 3.822634 2.100400 2.487392 4.026125 1.087214 3.413756 2.151395 4.514798 2.646527 2.797761 4.261092 2.420284 3.548481 3.958853 4.747631 3.449881 4.161831 4.912692 4.622951 0.000000 2.775367 5.773552 5.760462 3.794749 4.361398 2.087339 3.731887 5.599756 1.090941 2.732681 2.172960 3.808951 3.312627 3.501725 3.538877 3.670419 5.000250 3.016614 4.496207 4.907762 3.615691 4.921389 4.526092 1.754704 0.000000 3.101172 5.170377 7.122389 2.635295 3.767757 2.077075 4.444220 6.646435 2.499347 1.089738 2.932470 2.141415 3.296799 3.955446 3.282505 4.933523 5.683029 3.506818 4.432803 6.257355 4.707448 5.433704 5.529416 3.541000 2.353879 0.000000 4.769556 5.097321 7.956250 3.384205 2.612856 2.121209 4.060361 6.199011 3.065782 1.095674 3.162225 2.134632 2.673043 3.469159 4.116553 5.003438 5.024706 4.757678 4.882945 6.183097 5.875386 5.970428 6.383703 3.967188 3.509387 1.774056 0.000000 4.646212 7.073305 8.160158 4.961623 4.390418 2.797754 4.617383 6.492949 2.169287 2.790425 1.095011 4.293129 3.784031 2.166021 5.287587 5.198801 5.575533 5.193225 6.261924 6.293296 6.037595 6.978717 6.861350 3.058378 2.501253 2.424671 2.727238 0.000000 4.994857 7.787737 7.730958 5.925370 5.169253 3.426595 4.590516 6.065067 2.131327 4.036314 1.095642 5.498241 4.280300 2.167085 5.873082 4.839763 5.438516 5.459026 6.725851 5.737149 5.933765 7.118029 6.740381 2.451643 2.443181 3.709184 4.205917 1.750374 0.000000 4.730520 2.645080 6.741393 2.097743 2.428253 2.734399 3.882787 5.886603 4.165747 2.169686 5.036616 1.087594 2.724331 5.373130 2.720118 4.600198 4.864917 3.959001 2.966944 5.740695 5.003890 4.247119 5.097836 4.749289 4.419043 3.052496 2.546735 4.913487 6.023798 0.000000 4.399277 3.967706 7.761095 2.007423 3.755284 3.425091 5.260282 7.406789 4.579964 2.142952 5.168619 1.089955 3.954923 5.757739 3.261158 5.927814 6.342880 4.261448 4.054838 7.183062 5.567111 5.405826 6.024706 5.441330 4.582181 2.512074 2.380782 4.682855 6.097206 1.767673 0.000000 6.298232 6.745259 8.410570 5.670544 2.985444 2.804791 3.429188 4.951273 2.864986 3.298436 2.183768 4.613621 2.748065 1.093377 5.868491 4.506253 3.857192 6.175969 6.357670 5.276198 6.857436 7.011262 7.225934 3.218921 3.859606 3.771762 2.825832 2.523180 3.084151 4.679158 5.147427 0.000000 6.538162 7.449515 7.941242 6.504682 4.008811 3.397690 3.330705 4.309739 2.803512 4.386221 2.179433 5.730638 3.353437 1.094246 6.365360 4.022761 3.593476 6.365978 6.771289 4.531902 6.724008 7.099621 7.061618 2.598606 3.796920 4.692363 4.263648 3.081143 2.540850 5.806909 6.447797 1.767097 0.000000 6.922486 8.339462 9.323589 6.926218 4.730772 4.076935 4.762321 5.994738 3.506824 4.537428 2.175742 6.005208 4.322624 1.092476 7.098627 5.575070 5.123997 7.124529 7.741138 6.238983 7.726063 8.292433 8.268887 3.777609 4.328546 4.644918 4.116208 2.514304 2.495110 6.258233 6.466541 1.762104 1.767194 0.000000 4.384916 4.483872 3.550853 4.370548 3.969041 2.861503 2.164474 3.318960 2.893361 4.153757 4.319617 4.541166 2.878614 4.812216 3.354270 1.074442 3.244699 3.178588 3.227915 2.234698 2.875657 2.913793 2.707086 2.284313 3.096204 4.520401 4.955089 5.050416 4.705173 4.473030 5.622152 4.888019 4.472666 5.874481 0.000000 7.676383 5.732320 7.313525 6.427676 2.695117 4.009501 2.146214 2.136409 4.609292 5.051664 5.042154 5.590736 2.743194 4.185861 6.107762 3.245885 1.078152 6.687459 5.750288 3.199391 6.897307 5.967324 6.534447 4.226142 5.596223 5.949094 4.981296 5.737687 5.788547 4.980487 6.422792 3.653923 3.679980 4.999233 4.220993 0.000000 7.058001 6.165953 4.201062 6.958384 5.455020 5.175436 3.248868 2.155016 5.104003 6.585680 6.180413 6.981928 4.621209 6.147735 5.899528 2.196187 3.166994 5.791695 5.319626 1.078739 5.113366 4.549449 4.424478 4.152002 5.546587 7.093617 7.169220 7.130140 6.409236 6.637975 8.065088 6.267843 5.368668 7.100781 2.750237 4.186321 0.000000 2.839557 5.612095 2.870272 4.529962 6.646232 4.861174 5.454280 6.669848 4.555820 5.478109 5.920794 5.548778 5.618209 7.071449 3.423198 4.485697 6.651844 2.149375 3.865484 5.411093 1.080842 3.402848 2.156171 4.422542 3.810166 5.226306 6.547507 6.293883 5.964831 5.960240 6.386515 7.339692 7.019852 7.993841 3.418730 7.584845 5.443501 0.000000 5.608320 2.820966 2.867533 4.578732 5.383161 5.166417 4.520653 5.181782 5.882651 5.842613 7.375241 5.220544 4.907945 7.851313 3.418713 3.846558 5.234224 3.856570 2.147361 4.328472 3.402122 1.080737 2.153126 5.623653 5.855889 6.354966 6.697470 7.831925 7.936563 4.805384 6.136174 7.590838 7.645213 8.942262 3.472004 6.020036 4.462335 4.299143 0.000000 C15H16Cl3N3O2 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 0 360.5383999999998 AuxInfo=1/0/N:14,11,20,9,16,10,12,21,22,17,23,18,19,15,13,3,1,2,8,6,7,5,4/E:(8,9)(12,13)(17,18)/CRV:3.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.2,22.1/rA:39ClClClOO1NNN2CCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;s6;s6;s9;s4s10;s5s6s7;s11;s4;s7;s7s8;s1s15;s2s15;s8s16;s18;s19;s3s21s22;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2343515 0.1912598 0.1623093 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= 626 RedAO= T EigKep= 1.25D-06 NBF= 626 NBsUse= 624 1.00D-06 EigRej= 9.96D-07 NBFU= 624 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= 645 645 645 645 645 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -2276.88686522062 -2276.88686522088 -0.000000000260 -2276.88686522063 0.000000000255 -2276.88686522 3 2.269958702368e+03 -1.048161269195e+04 3.377730442069e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245867807 LenY= 4245445957 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 4.4928 275.96 0.0157 0.000 95 99 -0.17451 96 98 0.35738 97 98 0.57473 -2276.72175818 2 Singlet-A 4.5670 271.48 0.0133 0.000 95 99 -0.16920 96 98 0.53800 97 98 -0.40599 3 Singlet-A 4.8020 258.19 0.0010 0.000 96 98 -0.10704 96 99 -0.10752 97 99 0.68575 4 Singlet-A 4.9717 249.38 0.0406 0.000 95 98 0.13601 96 99 0.58449 96 101 0.28055 5 Singlet-A 5.0470 245.66 0.0066 0.000 96 99 0.19318 96 100 0.43011 96 101 -0.32317 97 100 0.36160 6 Singlet-A 5.1042 242.90 0.0355 0.000 96 99 -0.12652 96 100 -0.23369 96 101 0.19459 97 100 0.55139 97 101 0.21926 7 Singlet-A 5.2428 236.48 0.0161 0.000 93 98 -0.14748 94 98 0.35486 95 98 0.16391 95 99 -0.27841 96 98 -0.10924 96 99 0.16017 96 100 -0.26724 96 101 -0.21101 97 100 0.13324 97 101 -0.24704 8 Singlet-A 5.2724 235.16 0.0016 0.000 94 98 0.24531 95 99 -0.14659 96 100 0.10971 96 101 -0.15716 97 100 -0.12511 97 101 0.57707 9 Singlet-A 5.3213 233.00 0.0158 0.000 93 98 -0.17740 94 98 0.35151 96 100 0.38088 96 101 0.41030 97 101 -0.11977 10 Singlet-A 5.3620 231.23 0.0022 0.000 93 98 0.45941 93 100 0.30810 93 101 0.14385 94 98 0.17274 94 100 0.20109 PT44546.900S Thu Dec 9 18:16:16 2021 GINC-DEPAZ22 PAULAPLA 09-Dec-2021 0 Electronic spectrum prochloraz CONF18 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2276.8868652 RMSD=5.775e-10 PG=C01 [X(C15H16Cl3N3O2)] 0 0.6992954817 -2.4922785249 -2.3500173716 0 2.1683998095 -0.4291911093 2.4852766207 0 2.8894731349 2.4498206827 -2.0293082901 0 0.965863558 -2.4985251357 0.5777308621 0 -1.8836176909 -0.2103341607 2.460338242 0 -1.6478720631 -0.8214759895 0.2664580988 0 -1.6575971707 1.4585206696 0.9125681456 0 -1.9135529663 3.6583498308 1.1336321224 0 -2.2665244138 -0.605703812 -1.0599773578 0 -1.4997156174 -2.2257872084 0.6853063973 0 -3.7107932698 -1.1190487481 -1.144813279 0 -0.2012851408 -2.5039235463 1.4346601696 0 -1.7575618532 0.0866603427 1.2877321588 0 -4.6590485757 -0.4266401473 -0.1622244279 0 1.3840749586 -1.3343315511 0.0221752319 0 -0.8855478022 2.0522819002 -0.0839871576 0 -2.2371981673 2.4920635906 1.6223083446 0 1.3453324979 -1.1880881544 -1.3744592904 0 1.9684132172 -0.2861013689 0.7538242775 0 -1.0606828889 3.3954543526 0.0742883847 0 1.811898898 -0.0468247209 -2.0161692278 0 2.4300894039 0.8722186098 0.1367574596 0 2.3388989695 0.9822838554 -1.2443333318 0 -2.2540293306 0.4578586638 -1.2851720601 0 -1.6396207203 -1.1024333517 -1.8018699045 0 -1.5240580269 -2.8379689645 -0.2158984368 0 -2.3333178891 -2.5232784621 1.3311449682 0 -3.7331322604 -2.2024481086 -0.9873491176 0 -4.049839317 -0.9550010253 -2.1736803328 0 -0.0729472071 -1.8168378873 2.2679086702 0 -0.2289676159 -3.5210822205 1.8253302501 0 -4.3789086017 -0.6277219768 0.8753502867 0 -4.652513968 0.6581749672 -0.3054290769 0 -5.6853043876 -0.7757914382 -0.2978568281 0 -0.2778705877 1.4736801763 -0.7550863245 0 -2.8747167719 2.2959175778 2.4693668046 0 -0.6151068028 4.1913675296 -0.5016120068 0 1.760054606 0.0348412756 -3.0926741698 0 2.8544182397 1.6698075941 0.729875599 Gaussian 16 9-Dec-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C15H16Cl3N3O2)] 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 0 360.5383999999998 AuxInfo=1/0/N:14,11,20,9,16,10,12,21,22,17,23,18,19,15,13,3,1,2,8,6,7,5,4/E:(8,9)(12,13)(17,18)/CRV:3.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.2,22.1/rA:39ClClClOO1NNN2CCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;s6;s6;s9;s4s10;s5s6s7;s11;s4;s7;s7s8;s1s15;s2s15;s8s16;s18;s19;s3s21s22;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/prochloraz/gas/CONF18/opt-b3l #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 prochloraz CONF18 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 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 34.9688527 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 3 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 14.2400000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1203 A 1065 A 1065 1561 1203 97 97 2557.0947401018 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 -0.0580578047 0.000000 5.458449 0.000000 5.415171 5.402789 0.000000 2.939865 3.060550 5.914647 0.000000 5.917620 4.058000 7.072181 4.110909 0.000000 3.891879 4.431814 6.046439 3.121057 2.289581 0.000000 5.639878 4.546990 5.505739 4.759504 2.287303 2.369797 0.000000 7.536114 5.932729 5.876546 6.819617 4.089959 4.570713 2.225675 0.000000 3.744256 5.680540 6.071255 4.088177 3.563082 1.479432 2.919375 4.808187 0.000000 3.757640 4.463488 6.963865 2.482950 2.712963 1.472914 3.694685 5.915685 2.501736 0.000000 4.773590 6.943945 7.555308 5.171193 4.142638 2.517117 3.884881 5.589716 1.535133 3.076211 0.000000 3.890368 3.320198 6.789068 1.447962 3.023708 2.507576 4.253750 6.402819 3.753887 1.524734 4.570362 0.000000 5.091198 4.136833 6.179176 3.821561 1.216183 1.371038 1.425743 3.578414 2.500030 2.403501 3.344566 3.025675 0.000000 6.145336 7.322795 8.290972 6.039857 3.824610 3.067059 3.703744 5.089610 2.561678 3.733179 1.531045 5.170764 3.283973 0.000000 2.727098 2.738853 4.560111 1.356057 4.229164 3.084704 4.224286 6.085766 3.876703 3.090418 5.231242 2.424134 3.672973 6.113694 0.000000 5.319742 4.699513 4.265336 4.957362 3.548122 2.993733 1.393462 2.262487 3.150324 4.389862 4.377751 4.851135 2.550626 4.515582 4.078187 0.000000 7.017552 5.356093 6.294350 6.021356 2.851362 3.628385 1.381260 1.305287 4.097765 4.866207 4.782110 5.398152 2.475471 4.191509 5.505937 2.220768 0.000000 1.752139 4.018821 4.005943 2.381657 5.107621 3.433116 4.610056 6.356006 3.672000 3.662479 5.061809 3.466208 4.282546 6.172674 1.404805 4.140307 5.946315 0.000000 4.013940 1.748827 4.009919 2.435351 4.213796 3.688044 4.027016 5.547307 4.618086 3.974292 6.045826 3.176455 3.782446 6.691946 1.405542 3.783525 5.114649 2.394034 0.000000 6.606072 5.555875 4.574175 6.252946 4.401382 4.261950 2.193338 1.385175 4.330113 5.671371 5.374945 6.114886 3.592521 5.254767 5.324512 1.363758 2.143984 5.375560 4.815708 0.000000 2.707321 4.531701 2.719297 3.668096 5.807125 4.216691 4.783406 6.126056 4.226131 4.797149 5.692895 4.690252 4.865659 6.741998 2.448582 3.926295 6.006635 1.389949 2.784711 4.946820 0.000000 4.527642 2.697720 2.718769 3.701395 5.017870 4.417600 4.201763 5.255808 5.067012 5.034075 6.581642 4.472921 4.413419 7.213342 2.444614 3.526291 5.158908 2.775849 1.391266 4.307681 2.421135 0.000000 3.997927 3.991406 1.752992 4.161872 5.742524 4.629296 4.566290 5.558723 4.874999 5.361920 6.405020 5.077714 4.898417 7.219924 2.807568 3.590036 5.606936 2.390528 2.395557 4.372564 1.390153 1.388467 0.000000 4.308054 5.878862 5.565723 4.751665 3.822634 2.100400 2.487392 4.026125 1.087214 3.413756 2.151395 4.514798 2.646527 2.797761 4.261092 2.420284 3.548481 3.958853 4.747631 3.449881 4.161831 4.912692 4.622951 0.000000 2.775367 5.773552 5.760462 3.794749 4.361398 2.087339 3.731887 5.599756 1.090941 2.732681 2.172960 3.808951 3.312627 3.501725 3.538877 3.670419 5.000250 3.016614 4.496207 4.907762 3.615691 4.921389 4.526092 1.754704 0.000000 3.101172 5.170377 7.122389 2.635295 3.767757 2.077075 4.444220 6.646435 2.499347 1.089738 2.932470 2.141415 3.296799 3.955446 3.282505 4.933523 5.683029 3.506818 4.432803 6.257355 4.707448 5.433704 5.529416 3.541000 2.353879 0.000000 4.769556 5.097321 7.956250 3.384205 2.612856 2.121209 4.060361 6.199011 3.065782 1.095674 3.162225 2.134632 2.673043 3.469159 4.116553 5.003438 5.024706 4.757678 4.882945 6.183097 5.875386 5.970428 6.383703 3.967188 3.509387 1.774056 0.000000 4.646212 7.073305 8.160158 4.961623 4.390418 2.797754 4.617383 6.492949 2.169287 2.790425 1.095011 4.293129 3.784031 2.166021 5.287587 5.198801 5.575533 5.193225 6.261924 6.293296 6.037595 6.978717 6.861350 3.058378 2.501253 2.424671 2.727238 0.000000 4.994857 7.787737 7.730958 5.925370 5.169253 3.426595 4.590516 6.065067 2.131327 4.036314 1.095642 5.498241 4.280300 2.167085 5.873082 4.839763 5.438516 5.459026 6.725851 5.737149 5.933765 7.118029 6.740381 2.451643 2.443181 3.709184 4.205917 1.750374 0.000000 4.730520 2.645080 6.741393 2.097743 2.428253 2.734399 3.882787 5.886603 4.165747 2.169686 5.036616 1.087594 2.724331 5.373130 2.720118 4.600198 4.864917 3.959001 2.966944 5.740695 5.003890 4.247119 5.097836 4.749289 4.419043 3.052496 2.546735 4.913487 6.023798 0.000000 4.399277 3.967706 7.761095 2.007423 3.755284 3.425091 5.260282 7.406789 4.579964 2.142952 5.168619 1.089955 3.954923 5.757739 3.261158 5.927814 6.342880 4.261448 4.054838 7.183062 5.567111 5.405826 6.024706 5.441330 4.582181 2.512074 2.380782 4.682855 6.097206 1.767673 0.000000 6.298232 6.745259 8.410570 5.670544 2.985444 2.804791 3.429188 4.951273 2.864986 3.298436 2.183768 4.613621 2.748065 1.093377 5.868491 4.506253 3.857192 6.175969 6.357670 5.276198 6.857436 7.011262 7.225934 3.218921 3.859606 3.771762 2.825832 2.523180 3.084151 4.679158 5.147427 0.000000 6.538162 7.449515 7.941242 6.504682 4.008811 3.397690 3.330705 4.309739 2.803512 4.386221 2.179433 5.730638 3.353437 1.094246 6.365360 4.022761 3.593476 6.365978 6.771289 4.531902 6.724008 7.099621 7.061618 2.598606 3.796920 4.692363 4.263648 3.081143 2.540850 5.806909 6.447797 1.767097 0.000000 6.922486 8.339462 9.323589 6.926218 4.730772 4.076935 4.762321 5.994738 3.506824 4.537428 2.175742 6.005208 4.322624 1.092476 7.098627 5.575070 5.123997 7.124529 7.741138 6.238983 7.726063 8.292433 8.268887 3.777609 4.328546 4.644918 4.116208 2.514304 2.495110 6.258233 6.466541 1.762104 1.767194 0.000000 4.384916 4.483872 3.550853 4.370548 3.969041 2.861503 2.164474 3.318960 2.893361 4.153757 4.319617 4.541166 2.878614 4.812216 3.354270 1.074442 3.244699 3.178588 3.227915 2.234698 2.875657 2.913793 2.707086 2.284313 3.096204 4.520401 4.955089 5.050416 4.705173 4.473030 5.622152 4.888019 4.472666 5.874481 0.000000 7.676383 5.732320 7.313525 6.427676 2.695117 4.009501 2.146214 2.136409 4.609292 5.051664 5.042154 5.590736 2.743194 4.185861 6.107762 3.245885 1.078152 6.687459 5.750288 3.199391 6.897307 5.967324 6.534447 4.226142 5.596223 5.949094 4.981296 5.737687 5.788547 4.980487 6.422792 3.653923 3.679980 4.999233 4.220993 0.000000 7.058001 6.165953 4.201062 6.958384 5.455020 5.175436 3.248868 2.155016 5.104003 6.585680 6.180413 6.981928 4.621209 6.147735 5.899528 2.196187 3.166994 5.791695 5.319626 1.078739 5.113366 4.549449 4.424478 4.152002 5.546587 7.093617 7.169220 7.130140 6.409236 6.637975 8.065088 6.267843 5.368668 7.100781 2.750237 4.186321 0.000000 2.839557 5.612095 2.870272 4.529962 6.646232 4.861174 5.454280 6.669848 4.555820 5.478109 5.920794 5.548778 5.618209 7.071449 3.423198 4.485697 6.651844 2.149375 3.865484 5.411093 1.080842 3.402848 2.156171 4.422542 3.810166 5.226306 6.547507 6.293883 5.964831 5.960240 6.386515 7.339692 7.019852 7.993841 3.418730 7.584845 5.443501 0.000000 5.608320 2.820966 2.867533 4.578732 5.383161 5.166417 4.520653 5.181782 5.882651 5.842613 7.375241 5.220544 4.907945 7.851313 3.418713 3.846558 5.234224 3.856570 2.147361 4.328472 3.402122 1.080737 2.153126 5.623653 5.855889 6.354966 6.697470 7.831925 7.936563 4.805384 6.136174 7.590838 7.645213 8.942262 3.472004 6.020036 4.462335 4.299143 0.000000 C15H16Cl3N3O2 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 0 360.5383999999998 AuxInfo=1/0/N:14,11,20,9,16,10,12,21,22,17,23,18,19,15,13,3,1,2,8,6,7,5,4/E:(8,9)(12,13)(17,18)/CRV:3.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.2,22.1/rA:39ClClClOO1NNN2CCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;s6;s6;s9;s4s10;s5s6s7;s11;s4;s7;s7s8;s1s15;s2s15;s8s16;s18;s19;s3s21s22;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2343515 0.1912598 0.1623093 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= 1065 RedAO= T EigKep= 1.74D-06 NBF= 1065 NBsUse= 1061 1.00D-06 EigRej= 9.41D-07 NBFU= 1061 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= 1190 1190 1190 1190 1190 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -2276.89117605064 -2276.96515550415 -0.073979453511 -2276.96459018794 0.000565316215 -2276.96575590501 -0.001165717068 -2276.96579595704 -0.000040052038 -2276.96580573758 -0.000009780539 -2276.96580774837 -0.000002010789 -2276.96580779802 -0.000000049644 -2276.96580780929 -0.000000011270 -2276.96580781037 -0.000000001082 -2276.96580781077 -0.000000000399 -2276.96580781062 0.000000000148 -2276.96580781 12 2.269651814744e+03 -1.048189450355e+04 3.378240198696e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4243798647 LenY= 4242350235 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. PT48342.800S Thu Dec 9 18:55:03 2021 GINC-DEPAZ22 PAULAPLA 09-Dec-2021 0 Single Point prochloraz CONF18 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2276.9658078 RMSD=5.450e-09 Dipole=-0.4359465,-1.2681211,-1.0862106 Quadrupole=4.8898268,-5.1853664,0.2955396,9.1910481,4.2436745,-4.3155654 PG=C01 [X(C15H16Cl3N3O2)] 0 0.6992954817 -2.4922785249 -2.3500173716 0 2.1683998095 -0.4291911093 2.4852766207 0 2.8894731349 2.4498206827 -2.0293082901 0 0.965863558 -2.4985251357 0.5777308621 0 -1.8836176909 -0.2103341607 2.460338242 0 -1.6478720631 -0.8214759895 0.2664580988 0 -1.6575971707 1.4585206696 0.9125681456 0 -1.9135529663 3.6583498308 1.1336321224 0 -2.2665244138 -0.605703812 -1.0599773578 0 -1.4997156174 -2.2257872084 0.6853063973 0 -3.7107932698 -1.1190487481 -1.144813279 0 -0.2012851408 -2.5039235463 1.4346601696 0 -1.7575618532 0.0866603427 1.2877321588 0 -4.6590485757 -0.4266401473 -0.1622244279 0 1.3840749586 -1.3343315511 0.0221752319 0 -0.8855478022 2.0522819002 -0.0839871576 0 -2.2371981673 2.4920635906 1.6223083446 0 1.3453324979 -1.1880881544 -1.3744592904 0 1.9684132172 -0.2861013689 0.7538242775 0 -1.0606828889 3.3954543526 0.0742883847 0 1.811898898 -0.0468247209 -2.0161692278 0 2.4300894039 0.8722186098 0.1367574596 0 2.3388989695 0.9822838554 -1.2443333318 0 -2.2540293306 0.4578586638 -1.2851720601 0 -1.6396207203 -1.1024333517 -1.8018699045 0 -1.5240580269 -2.8379689645 -0.2158984368 0 -2.3333178891 -2.5232784621 1.3311449682 0 -3.7331322604 -2.2024481086 -0.9873491176 0 -4.049839317 -0.9550010253 -2.1736803328 0 -0.0729472071 -1.8168378873 2.2679086702 0 -0.2289676159 -3.5210822205 1.8253302501 0 -4.3789086017 -0.6277219768 0.8753502867 0 -4.652513968 0.6581749672 -0.3054290769 0 -5.6853043876 -0.7757914382 -0.2978568281 0 -0.2778705877 1.4736801763 -0.7550863245 0 -2.8747167719 2.2959175778 2.4693668046 0 -0.6151068028 4.1913675296 -0.5016120068 0 1.760054606 0.0348412756 -3.0926741698 0 2.8544182397 1.6698075941 0.729875599