Gaussian 16 GINC-BELVIS9 PAULAPLA Optimization prochloraz CONF507 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-2940684/Gau-26815.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2940684/" chk=/home/paulapla/almacen/ADAMA/censo_results/prochloraz/gas/CONF507/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 CONF507 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 1.7201 1.7191 1.723 1.4236 1.3449 1.2041 1.4642 1.455 1.3553 1.4251 1.3745 1.3667 1.2956 1.3676 1.5223 1.0897 1.0893 1.514 1.0897 1.0884 1.5209 1.0931 1.0916 1.0947 1.0953 1.0919 1.0911 1.0896 1.3921 1.3934 1.3596 1.076 1.0798 1.3845 1.3845 1.0779 1.3847 1.0803 1.3848 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 22 115.679 118.1897 116.0659 123.372 124.5154 128.2533 106.4453 105.5988 112.5966 109.5817 107.5129 110.6045 109.7912 106.5272 113.9501 107.4139 112.0856 109.6012 107.7592 105.7055 113.3298 107.5014 109.6618 109.7329 110.3547 105.9597 108.2432 110.7836 110.3914 110.5582 109.1845 107.6746 125.1536 119.6366 115.208 111.543 111.6575 111.2301 107.7094 107.3605 107.1073 121.1617 120.9143 117.9161 105.3511 122.0021 132.6454 111.9254 122.2672 125.7543 118.6988 119.6421 121.6525 118.5976 119.8202 121.5743 110.6463 121.5725 127.781 118.737 120.3715 120.8904 118.7801 120.339 120.8806 119.3206 119.3464 121.3323 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 165.6501 44.2788 -74.9 91.7755 -89.2713 115.9475 -120.5052 -5.1102 -80.9287 42.6186 158.0136 93.4312 -28.1716 -143.8568 -68.3731 170.0242 54.339 -5.2179 174.2787 156.9404 -23.5631 -42.1785 138.2951 126.2602 -53.2662 172.3673 -8.0151 1.812 -178.5704 -171.5632 5.9268 -1.4779 176.0121 0.4796 -176.905 0.7316 -179.3881 -60.6803 177.884 63.1237 176.3428 54.9071 -59.8532 59.0667 -62.369 -177.1294 -60.8553 60.655 178.9374 59.5284 -178.9612 -60.6788 174.0966 -64.393 53.8893 -58.9667 61.6064 -178.8022 61.2081 -178.2188 -58.6275 177.6089 -61.818 57.7733 -1.051 178.0149 179.9653 -0.9688 0.8354 -178.1399 179.8217 0.8465 -1.6071 178.5219 178.8337 -1.0373 179.8456 -0.5252 0.7883 -179.5825 -179.5119 0.6573 -0.5489 179.6203 179.8306 -0.4677 0.2034 179.9051 -179.9473 0.3511 -0.1174 -179.819 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2436.3795652091 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= 1.22D-06 NBF= 626 NBsUse= 624 1.00D-06 EigRej= 8.73D-07 NBFU= 624 Berny optimization. local minimum Step number 14 out of a maximum of 210 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00154 0.00441 0.00483 0.00575 0.00788 0.01024 0.01470 0.01663 0.02055 0.02190 0.02219 0.02246 0.02257 0.02274 0.02279 0.02291 0.02292 0.02294 0.02326 0.02365 0.02476 0.02552 0.02876 0.03549 0.03990 0.04240 0.04581 0.04689 0.04913 0.05200 0.05285 0.05554 0.05579 0.05665 0.05727 0.06951 0.08519 0.09481 0.09691 0.11071 0.12299 0.12837 0.13102 0.13662 0.15649 0.15945 0.15993 0.16000 0.16001 0.16003 0.16005 0.16045 0.20526 0.21707 0.21982 0.22107 0.22920 0.23400 0.23489 0.23945 0.24174 0.24571 0.24702 0.24911 0.24982 0.25006 0.25086 0.25446 0.26543 0.29824 0.30373 0.30471 0.30658 0.33360 0.33566 0.33983 0.34306 0.34469 0.34588 0.34602 0.34664 0.34696 0.34844 0.34855 0.34875 0.34971 0.35798 0.35958 0.35998 0.36034 0.36335 0.36491 0.36838 0.37069 0.40582 0.42473 0.43633 0.44421 0.46498 0.47103 0.47819 0.47935 0.48241 0.48789 0.49522 0.51542 0.52831 0.58427 0.59174 0.65153 1.02657 -2.72134213e-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 3.30575 3.30353 3.31282 2.72649 2.57161 2.29268 2.79614 2.77680 2.57179 2.72750 2.61934 2.60474 2.47198 2.61035 2.89150 2.06034 2.06008 2.87110 2.05972 2.05667 2.89279 2.07034 2.06706 2.06718 2.07029 2.06965 2.06751 2.06486 2.64688 2.64922 2.58371 2.03396 2.03924 2.62802 2.62773 2.03818 2.62739 2.04241 2.62748 2.04247 2.01380 2.06072 2.02417 2.16072 2.16563 2.24860 1.85801 1.84291 1.95984 1.88827 1.86824 1.92972 1.93858 1.87585 1.97614 1.87081 1.94499 1.91159 1.89055 1.86655 1.97854 1.87967 1.89556 1.91935 1.92714 1.85916 1.87678 1.91631 1.91187 1.93080 1.92393 1.90401 2.18226 2.08882 2.01210 1.94187 1.93974 1.94142 1.88249 1.87955 1.87587 2.11663 2.11166 2.05410 1.84149 2.11450 2.32719 1.95125 2.12938 2.20193 2.07660 2.08114 2.12543 2.07396 2.08459 2.12462 1.93056 2.11895 2.23367 2.06958 2.10196 2.11164 2.06998 2.10127 2.11194 2.08007 2.08049 2.12262 2.88480 0.78305 -1.30747 1.62721 -1.55827 1.96674 -2.18195 -0.16512 -1.45457 0.67992 2.69675 1.61687 -0.49313 -2.52985 -1.22141 2.95177 0.91505 -0.03287 3.11346 2.81119 -0.32566 -0.81381 2.32331 2.14730 -0.99877 3.02676 -0.11374 0.03149 -3.10901 -3.01120 0.09427 -0.02526 3.08021 0.00781 -3.09584 0.01320 -3.13242 -1.08217 3.07357 1.06668 3.09021 0.96276 -1.04413 1.00923 -1.11822 -3.12511 -1.08827 1.00430 3.11168 0.99851 3.09108 -1.08473 3.02844 -1.16218 0.94521 -1.04630 1.05186 3.14133 1.05886 -3.12618 -1.03670 3.10553 -1.07950 1.00997 -0.04746 3.09027 3.13662 -0.00883 0.04379 -3.09400 -3.14016 0.00524 -0.02820 3.11775 3.11211 -0.02513 -3.13816 0.00143 0.00730 -3.13630 -3.13802 -0.00032 -0.00026 3.13745 3.14057 -0.00200 0.00100 -3.14158 3.13917 -0.00144 0.00150 -3.13911 -0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -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 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0.00002 0.00002 0.00001 0.00001 0.00001 0.00004 0.00005 0.00005 0.00007 0.00008 0.00007 0.00008 0.00009 0.00009 -0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00003 0.00002 0.00001 0.00000 0.00002 -0.00002 0.00004 -0.00000 0.00003 0.00000 0.00001 -0.00002 -0.00001 -0.00001 -0.00000 -0.00000 -0.00004 -0.00002 0.00000 0.00002 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00002 3.30576 3.30353 3.31284 2.72649 2.57161 2.29268 2.79615 2.77682 2.57178 2.72750 2.61934 2.60474 2.47197 2.61036 2.89149 2.06033 2.06008 2.87110 2.05972 2.05666 2.89279 2.07034 2.06706 2.06718 2.07029 2.06965 2.06751 2.06486 2.64688 2.64922 2.58371 2.03396 2.03924 2.62802 2.62773 2.03818 2.62739 2.04240 2.62747 2.04246 2.01377 2.06069 2.02419 2.16072 2.16564 2.24857 1.85801 1.84292 1.95983 1.88826 1.86825 1.92973 1.93859 1.87584 1.97613 1.87081 1.94497 1.91163 1.89053 1.86655 1.97854 1.87968 1.89556 1.91934 1.92713 1.85915 1.87680 1.91631 1.91186 1.93080 1.92393 1.90401 2.18228 2.08881 2.01209 1.94187 1.93975 1.94142 1.88249 1.87954 1.87586 2.11663 2.11166 2.05410 1.84149 2.11450 2.32719 1.95124 2.12937 2.20194 2.07660 2.08114 2.12544 2.07396 2.08459 2.12463 1.93055 2.11895 2.23368 2.06957 2.10196 2.11165 2.06997 2.10127 2.11194 2.08006 2.08049 2.12263 2.88482 0.78306 -1.30744 1.62722 -1.55825 1.96661 -2.18209 -0.16527 -1.45468 0.67980 2.69662 1.61692 -0.49313 -2.52984 -1.22139 2.95175 0.91504 -0.03291 3.11344 2.81116 -0.32567 -0.81364 2.32347 2.14728 -0.99879 3.02659 -0.11390 0.03147 -3.10901 -3.01105 0.09444 -0.02527 3.08022 0.00783 -3.09584 0.01316 -3.13242 -1.08217 3.07357 1.06668 3.09023 0.96278 -1.04411 1.00924 -1.11821 -3.12510 -1.08823 1.00435 3.11173 0.99857 3.09115 -1.08465 3.02852 -1.16209 0.94529 -1.04630 1.05186 3.14133 1.05886 -3.12617 -1.03669 3.10551 -1.07951 1.00996 -0.04744 3.09029 3.13663 -0.00883 0.04381 -3.09402 -3.14013 0.00523 -0.02817 3.11775 3.11212 -0.02515 -3.13817 0.00142 0.00730 -3.13630 -3.13806 -0.00034 -0.00025 3.13746 3.14056 -0.00200 0.00098 -3.14158 3.13919 -0.00144 0.00149 -3.13913 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000002 0.000540 0.000142 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.920815e-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 1.7493 1.7482 1.7531 1.4428 1.3608 1.2132 1.4797 1.4694 1.3609 1.4433 1.3861 1.3784 1.3081 1.3813 1.5301 1.0903 1.0901 1.5193 1.09 1.0883 1.5308 1.0956 1.0938 1.0939 1.0956 1.0952 1.0941 1.0927 1.4007 1.4019 1.3672 1.0763 1.0791 1.3907 1.3905 1.0786 1.3904 1.0808 1.3904 1.0808 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 22 115.382 118.0705 115.9763 123.7999 124.0816 128.8354 106.4559 105.5911 112.2908 108.1901 107.0423 110.565 111.0723 107.4781 113.2243 107.1895 111.4398 109.526 108.3203 106.9452 113.3619 107.6974 108.6076 109.9704 110.4167 106.5218 107.5316 109.7966 109.5421 110.6268 110.2332 109.0916 125.0344 119.6804 115.2847 111.261 111.1391 111.235 107.8585 107.69 107.4793 121.2737 120.9892 117.6915 105.5095 121.1521 133.3384 111.7982 122.0042 126.1612 118.9805 119.2407 121.7784 118.8293 119.4383 121.732 110.6127 121.4072 127.9797 118.5784 120.4332 120.9883 118.6009 120.3937 121.005 119.1793 119.2035 121.6171 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 165.2869 44.8655 -74.9122 93.2324 -89.2822 112.6862 -125.0165 -9.4609 -83.3405 38.9568 154.5124 92.6401 -28.2541 -144.9495 -69.9819 169.1239 52.4285 -1.8836 178.3884 161.0694 -18.6587 -46.6278 133.1159 123.031 -57.2253 173.4207 -6.5169 1.8044 -178.1332 -172.529 5.4012 -1.4475 176.4828 0.4474 -177.3787 0.756 -179.4743 -62.0035 176.1026 61.1161 177.0559 55.1621 -59.8244 57.8248 -64.069 -179.0555 -62.3534 57.5421 178.2862 57.2101 177.1056 -62.1503 173.5167 -66.5878 54.1563 -59.9484 60.2669 179.985 60.668 -179.1167 -59.3986 177.9337 -61.851 57.8671 -2.7195 177.0595 179.715 -0.506 2.509 -177.2729 -179.9181 0.3 -1.6158 178.6336 178.3108 -1.4398 -179.8035 0.0817 0.4181 -179.6968 -179.7953 -0.0182 -0.0147 179.7624 179.9417 -0.1146 0.0572 -179.9991 179.8614 -0.0824 0.0858 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0505804406 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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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5.006635 1.076324 3.236415 6.201390 4.473502 2.246720 6.845098 5.306585 6.438369 4.689116 5.603340 5.423221 4.396220 6.705802 5.558210 3.194479 4.923556 7.274235 6.215055 7.511086 0.000000 7.514547 5.964706 10.439585 5.291856 3.818820 3.060977 2.154301 2.131085 4.351954 3.064875 4.571284 4.125846 2.864622 4.329344 6.341636 3.243787 1.079117 7.377750 6.724324 3.195257 8.555874 7.990505 8.806638 5.011651 4.928641 3.722559 2.268152 5.666610 4.366174 4.041337 4.545709 4.939982 3.339819 4.938949 4.216510 0.000000 8.530250 5.912630 9.441530 6.579095 5.077768 5.539944 3.247254 2.150384 6.912659 5.550627 7.683826 5.450024 4.602952 8.041517 6.870237 2.201723 3.165668 7.801561 6.644850 1.078558 8.455399 7.384547 8.248918 6.994822 7.522793 6.601566 5.028222 8.663736 7.306429 4.543109 5.796781 8.628715 7.242698 8.765431 2.770549 4.180241 0.000000 2.855243 5.614121 2.865902 4.554596 8.501518 7.412693 8.197032 9.387957 7.583231 6.719833 9.053687 5.317586 7.961048 9.579886 3.415430 8.173382 8.976858 2.150540 3.865976 8.904715 1.080796 3.407924 2.156053 7.432985 6.954994 6.835559 7.379159 9.312172 9.696371 5.465466 5.073933 9.161126 9.541602 10.648996 7.839056 9.392638 9.288765 0.000000 5.614909 2.858150 2.866811 4.551975 6.165581 6.322496 6.550294 8.121798 6.468245 6.448590 7.909761 5.276446 6.190802 8.987842 3.415851 6.135373 7.760647 3.865583 2.150011 7.190777 3.408056 1.080827 2.156294 5.793547 6.417332 7.029500 7.177036 8.150415 8.126316 4.796025 5.809260 9.027261 8.997315 9.972673 5.321913 8.464611 7.499150 4.303142 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3030726 0.1169527 0.1064798 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= 635 634 634 635 635 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 2410.3287357466 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 -0.0497791697 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 649 A 626 A 626 1007 649 97 97 2429.3493989209 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 -0.0513525821 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 649 A 626 A 626 1007 649 97 97 2414.6722118253 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 -0.0502958517 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 649 A 626 A 626 1007 649 97 97 2414.2890275693 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 -0.0503357379 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 649 A 626 A 626 1007 649 97 97 2416.3277976063 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 -0.0503967749 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 649 A 626 A 626 1007 649 97 97 2418.6616746369 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 -0.0505436851 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 649 A 626 A 626 1007 649 97 97 2419.5091013632 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 -0.0506109726 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 649 A 626 A 626 1007 649 97 97 2419.9316187983 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 -0.0506437420 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 649 A 626 A 626 1007 649 97 97 2420.6366536592 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 -0.0506962389 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 649 A 626 A 626 1007 649 97 97 2420.4378515580 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 -0.0506799081 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 649 A 626 A 626 1007 649 97 97 2420.4758481493 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 -0.0506825020 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 649 A 626 A 626 1007 649 97 97 2420.5456027766 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 -0.0506876687 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 649 A 626 A 626 1007 649 97 97 2420.5248790833 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 -0.0506864487 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= 1.29D-06 NBF= 626 NBsUse= 624 1.00D-06 EigRej= 9.33D-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= 635 635 635 635 635 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -2276.26719678785 -2276.43656547152 -0.169368683672 -2276.79184883734 -0.355283365819 -2276.84466511581 -0.052816278476 -2276.87809472675 -0.033429610938 -2276.87896098430 -0.000866257551 -2276.87906912067 -0.000108136370 -2276.87908109072 -0.000011970049 -2276.87908269707 -0.000001606347 -2276.87908287973 -0.000000182658 -2276.87908288479 -0.000000005065 -2276.87908288615 -0.000000001360 -2276.87908288635 -0.000000000198 -2276.87908288640 -0.000000000054 -2276.87908288610 0.000000000306 -2276.87908288623 -0.000000000133 -2276.87908289 16 2.270635475473e+03 -1.024082232330e+04 3.256978780175e+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. -7.82491107e-01 1.12420823e+00 2.45372899e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 17 17 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 -0.000244387 -0.007846343 0.012429447 -0.011060665 0.004987461 -0.007030358 0.013176896 0.003237565 -0.005280704 -0.009594480 -0.008649337 -0.000690818 -0.004045116 0.000403401 -0.016318576 -0.000866965 -0.000390988 0.000592693 0.001682546 -0.002969743 -0.001249009 -0.005080684 0.008874043 0.011573924 0.002656178 -0.007270642 -0.004054234 0.000130969 -0.002226409 0.009191259 -0.002286800 -0.000874683 -0.003313478 -0.002223082 0.006882492 0.007278520 0.001158298 -0.001596418 0.005116376 -0.002551877 -0.000827023 0.003098724 0.005783408 0.003185246 -0.000929794 0.006905861 0.004890275 -0.007955506 -0.008935432 -0.011997288 0.007160990 0.002187236 0.001623408 -0.004709389 0.004931985 -0.001806612 -0.000041613 0.005287643 0.011896914 -0.001598473 0.004424420 -0.001327147 0.002690774 0.000659153 0.003281099 -0.003958712 -0.005835048 -0.001652620 0.002079443 0.000187139 0.002106047 -0.000747586 0.001161220 0.000113308 0.001129108 0.000672100 -0.000903461 -0.000686202 -0.000423885 0.000962294 -0.000449163 0.000139020 -0.001541426 -0.001108570 0.000115551 0.002086180 -0.000465363 -0.000055196 -0.000263305 -0.002365883 0.001397808 -0.001192189 0.000499024 0.001484679 -0.001587906 0.000947523 0.000530853 0.001861994 0.000906023 -0.002169695 -0.000659163 -0.000385924 -0.000401336 -0.001123919 -0.000502500 0.000455939 -0.000297913 -0.000636182 0.000233792 0.000672646 0.000054911 0.000439982 -0.000254738 0.000229724 -0.000028029 0.000194900 -0.000500421 0.016318576 0.004613452 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2276.88289741385 -2276.88289786397 -0.000000450119 -2276.88289785946 0.000000004507 -2276.88289787053 -0.000000011069 -2276.88289787109 -0.000000000559 -2276.88289787111 -0.000000000020 -2276.88289787109 0.000000000018 -2276.88289787110 -0.000000000007 -2276.88289787114 -0.000000000049 -2276.88289787 9 2.269958072328e+03 -1.020857198039e+04 3.241256817556e+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) PT133421.799S Thu Dec 9 20:30:46 2021 -8.22638489e-01 1.16633628e+00 2.47123098e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -2276.8828979 2.129E-9 3.94E-6 -0.4490975,-0.089458,0.5385555,12.1384937,-1.4377998,-5.3765556 C01 [X(C15H16Cl3N3O2)] 0.7145907 -1.1911142 0.4107935 0.000001050 -0.000000468 -0.000001561 0.000000253 0.000000840 0.000000454 0.000004335 0.000001883 -0.000002646 0.000007311 -0.000007595 -0.000005734 0.000000904 0.000003447 0.000001562 -0.000003895 0.000015643 -0.000007679 0.000007367 -0.000000243 0.000005851 -0.000002567 -0.000010366 -0.000000983 -0.000005381 -0.000008376 -0.000000015 0.000008039 -0.000007495 0.000005855 0.000007136 0.000003434 0.000003964 -0.000010397 0.000009993 0.000005226 -0.000006388 -0.000010200 -0.000000647 0.000001114 0.000000852 -0.000001036 -0.000004895 -0.000000479 0.000002378 0.000000119 0.000001926 0.000002871 -0.000000871 0.000004734 0.000001555 -0.000003170 0.000001141 -0.000001107 0.000003315 -0.000000351 -0.000001705 0.000001338 0.000004986 -0.000006374 0.000006335 0.000000503 -0.000001142 -0.000000957 0.000002986 -0.000004724 -0.000007512 -0.000003104 0.000004511 -0.000000257 0.000000770 0.000001694 0.000001759 0.000000298 -0.000002037 -0.000002568 0.000000487 0.000001041 0.000000157 0.000000152 -0.000000599 -0.000001396 -0.000000180 -0.000000695 -0.000001621 -0.000000085 -0.000000961 0.000001474 -0.000000019 -0.000000456 0.000000346 -0.000002620 -0.000002058 -0.000000185 -0.000000270 -0.000000414 -0.000000784 -0.000000899 0.000000606 0.000000064 -0.000000187 0.000000383 0.000000481 0.000000249 0.000001217 0.000000902 -0.000002069 0.000002050 -0.000000291 0.000000030 0.000002477 -0.000000551 0.000000412 -0.000001786 -0.000000114 0.000000242 0.000000662 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-BELVIS9 PAULAPLA Optimization prochloraz CONF507 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 CONF507 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/CONF507/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 1.7493 1.7482 1.7531 1.4428 1.3608 1.2132 1.4797 1.4694 1.3609 1.4433 1.3861 1.3784 1.3081 1.3813 1.5301 1.0903 1.0901 1.5193 1.09 1.0883 1.5308 1.0956 1.0938 1.0939 1.0956 1.0952 1.0941 1.0927 1.4007 1.4019 1.3672 1.0763 1.0791 1.3907 1.3905 1.0786 1.3904 1.0808 1.3904 1.0808 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 22 115.382 118.0705 115.9763 123.7999 124.0816 128.8354 106.4559 105.5911 112.2908 108.1901 107.0423 110.565 111.0723 107.4781 113.2243 107.1895 111.4398 109.526 108.3203 106.9452 113.3619 107.6974 108.6076 109.9704 110.4167 106.5218 107.5316 109.7966 109.5421 110.6268 110.2332 109.0916 125.0344 119.6804 115.2847 111.261 111.1391 111.235 107.8585 107.69 107.4793 121.2737 120.9892 117.6915 105.5095 121.1521 133.3384 111.7982 122.0042 126.1612 118.9805 119.2407 121.7784 118.8293 119.4383 121.732 110.6127 121.4072 127.9797 118.5784 120.4332 120.9883 118.6009 120.3937 121.005 119.1793 119.2035 121.6171 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 21 165.2869 44.8655 -74.9122 93.2324 -89.2822 112.6862 -125.0165 -9.4609 -83.3405 38.9568 154.5124 92.6401 -28.2541 -144.9495 -69.9819 169.1239 52.4285 -1.8836 178.3884 161.0694 -18.6587 -46.6278 133.1159 123.031 -57.2253 173.4207 -6.5169 1.8044 -178.1332 -172.529 5.4012 -1.4475 176.4828 0.4474 -177.3787 0.756 -179.4743 -62.0035 176.1026 61.1161 177.0559 55.1621 -59.8244 57.8248 -64.069 -179.0555 -62.3534 57.5421 178.2862 57.2101 177.1056 -62.1503 173.5167 -66.5878 54.1563 -59.9484 60.2669 179.985 60.668 -179.1167 -59.3986 177.9337 -61.851 57.8671 -2.7195 177.0595 179.715 -0.506 2.509 -177.2729 -179.9181 0.3 -1.6158 178.6336 178.3108 -1.4398 -179.8035 0.0817 0.4181 -179.6968 -179.7953 -0.0182 -0.0147 179.7624 179.9417 -0.1146 0.0572 -179.9991 179.8614 -0.0824 0.0858 -179.858 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00153 0.00264 0.00322 0.00357 0.00437 0.00529 0.00596 0.00971 0.01126 0.01468 0.01553 0.01713 0.01751 0.01870 0.02055 0.02230 0.02305 0.02437 0.02656 0.02718 0.02943 0.03025 0.03564 0.03901 0.04153 0.04300 0.04483 0.04564 0.04588 0.04787 0.04929 0.05151 0.05217 0.05614 0.05998 0.07159 0.08166 0.08201 0.08487 0.09912 0.09979 0.10557 0.10604 0.11306 0.11479 0.11830 0.12085 0.12326 0.12976 0.13400 0.13980 0.14281 0.15765 0.15974 0.16184 0.16230 0.18263 0.18505 0.19654 0.20524 0.21499 0.21841 0.22235 0.22613 0.23219 0.23332 0.23518 0.23850 0.25002 0.25645 0.25733 0.26226 0.27241 0.27784 0.29784 0.30787 0.31174 0.32120 0.32586 0.32729 0.32791 0.32934 0.33204 0.33614 0.33714 0.33747 0.34129 0.34481 0.34615 0.34749 0.35737 0.35848 0.36494 0.36578 0.36777 0.37068 0.37648 0.39378 0.39545 0.41692 0.43160 0.43415 0.44744 0.46151 0.46313 0.46917 0.50118 0.54528 0.56302 0.57701 0.82792 Angle between quadratic step and forces= 72.19 degrees. 1 2 0.00034530 0.00000006 0.00000003 0.00000001 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 3.30575 3.30353 3.31282 2.72649 2.57161 2.29268 2.79614 2.77680 2.57179 2.72750 2.61934 2.60474 2.47198 2.61035 2.89150 2.06034 2.06008 2.87110 2.05972 2.05667 2.89279 2.07034 2.06706 2.06718 2.07029 2.06965 2.06751 2.06486 2.64688 2.64922 2.58371 2.03396 2.03924 2.62802 2.62773 2.03818 2.62739 2.04241 2.62748 2.04247 2.01380 2.06072 2.02417 2.16072 2.16563 2.24860 1.85801 1.84291 1.95984 1.88827 1.86824 1.92972 1.93858 1.87585 1.97614 1.87081 1.94499 1.91159 1.89055 1.86655 1.97854 1.87967 1.89556 1.91935 1.92714 1.85916 1.87678 1.91631 1.91187 1.93080 1.92393 1.90401 2.18226 2.08882 2.01210 1.94187 1.93974 1.94142 1.88249 1.87955 1.87587 2.11663 2.11166 2.05410 1.84149 2.11450 2.32719 1.95125 2.12938 2.20193 2.07660 2.08114 2.12543 2.07396 2.08459 2.12462 1.93056 2.11895 2.23367 2.06958 2.10196 2.11164 2.06998 2.10127 2.11194 2.08007 2.08049 2.12262 2.88480 0.78305 -1.30747 1.62721 -1.55827 1.96674 -2.18195 -0.16512 -1.45457 0.67992 2.69675 1.61687 -0.49313 -2.52985 -1.22141 2.95177 0.91505 -0.03287 3.11346 2.81119 -0.32566 -0.81381 2.32331 2.14730 -0.99877 3.02676 -0.11374 0.03149 -3.10901 -3.01120 0.09427 -0.02526 3.08021 0.00781 -3.09584 0.01320 -3.13242 -1.08217 3.07357 1.06668 3.09021 0.96276 -1.04413 1.00923 -1.11822 -3.12511 -1.08827 1.00430 3.11168 0.99851 3.09108 -1.08473 3.02844 -1.16218 0.94521 -1.04630 1.05186 3.14133 1.05886 -3.12618 -1.03670 3.10553 -1.07950 1.00997 -0.04746 3.09027 3.13662 -0.00883 0.04379 -3.09400 -3.14016 0.00524 -0.02820 3.11775 3.11211 -0.02513 -3.13816 0.00143 0.00730 -3.13630 -3.13802 -0.00032 -0.00026 3.13745 3.14057 -0.00200 0.00100 -3.14158 3.13917 -0.00144 0.00150 -3.13911 -0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 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0.00003 -0.00002 -0.00004 0.00001 0.00000 0.00002 0.00003 -0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00002 -0.00004 -0.00002 -0.00000 0.00001 -0.00047 -0.00050 -0.00052 -0.00035 -0.00037 -0.00040 0.00010 0.00004 0.00006 -0.00003 -0.00009 -0.00008 -0.00009 -0.00009 0.00003 0.00003 0.00046 0.00046 -0.00016 -0.00016 -0.00048 -0.00047 0.00003 0.00003 0.00049 0.00053 -0.00004 -0.00000 0.00004 -0.00001 -0.00002 0.00003 0.00003 0.00002 0.00003 0.00008 0.00007 0.00008 0.00006 0.00006 0.00007 -0.00000 0.00000 0.00003 0.00003 0.00003 0.00006 0.00003 0.00003 0.00006 0.00004 0.00005 0.00005 0.00006 0.00008 0.00008 0.00002 0.00004 0.00004 0.00003 0.00003 0.00002 0.00001 -0.00000 -0.00003 0.00001 -0.00001 -0.00001 -0.00005 -0.00001 -0.00006 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0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00002 -0.00004 -0.00002 -0.00000 0.00001 -0.00047 -0.00050 -0.00052 -0.00035 -0.00037 -0.00040 0.00010 0.00004 0.00006 -0.00003 -0.00009 -0.00008 -0.00009 -0.00009 0.00003 0.00003 0.00046 0.00046 -0.00016 -0.00016 -0.00048 -0.00047 0.00003 0.00003 0.00049 0.00053 -0.00004 -0.00000 0.00004 -0.00001 -0.00002 0.00003 0.00003 0.00002 0.00003 0.00008 0.00007 0.00008 0.00006 0.00006 0.00007 -0.00000 0.00000 0.00003 0.00003 0.00003 0.00006 0.00003 0.00003 0.00006 0.00004 0.00005 0.00005 0.00006 0.00008 0.00008 0.00002 0.00004 0.00004 0.00003 0.00003 0.00002 0.00001 -0.00000 -0.00003 0.00001 -0.00001 -0.00001 -0.00005 -0.00001 -0.00006 -0.00001 -0.00001 -0.00000 -0.00000 -0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 3.30575 3.30353 3.31285 2.72653 2.57160 2.29268 2.79615 2.77682 2.57177 2.72752 2.61935 2.60476 2.47195 2.61037 2.89148 2.06033 2.06008 2.87108 2.05972 2.05667 2.89279 2.07034 2.06707 2.06717 2.07029 2.06965 2.06751 2.06486 2.64688 2.64923 2.58370 2.03396 2.03924 2.62803 2.62773 2.03818 2.62738 2.04240 2.62748 2.04246 2.01377 2.06068 2.02421 2.16074 2.16564 2.24853 1.85800 1.84292 1.95983 1.88825 1.86825 1.92972 1.93862 1.87583 1.97613 1.87081 1.94498 1.91164 1.89052 1.86654 1.97856 1.87969 1.89556 1.91933 1.92712 1.85914 1.87681 1.91630 1.91183 1.93081 1.92393 1.90402 2.18229 2.08880 2.01208 1.94187 1.93976 1.94141 1.88249 1.87954 1.87586 2.11663 2.11167 2.05409 1.84150 2.11450 2.32719 1.95125 2.12937 2.20193 2.07661 2.08113 2.12544 2.07396 2.08459 2.12463 1.93054 2.11894 2.23369 2.06957 2.10196 2.11165 2.06997 2.10128 2.11194 2.08007 2.08049 2.12263 2.88478 0.78301 -1.30749 1.62721 -1.55826 1.96628 -2.18245 -0.16564 -1.45491 0.67955 2.69635 1.61698 -0.49308 -2.52979 -1.22145 2.95168 0.91498 -0.03296 3.11337 2.81122 -0.32563 -0.81335 2.32377 2.14713 -0.99893 3.02628 -0.11422 0.03152 -3.10898 -3.01071 0.09480 -0.02530 3.08021 0.00785 -3.09585 0.01318 -3.13239 -1.08213 3.07359 1.06671 3.09029 0.96283 -1.04405 1.00930 -1.11816 -3.12504 -1.08827 1.00430 3.11171 0.99853 3.09111 -1.08467 3.02847 -1.16214 0.94527 -1.04626 1.05191 3.14138 1.05892 -3.12610 -1.03663 3.10555 -1.07946 1.01001 -0.04743 3.09030 3.13663 -0.00882 0.04379 -3.09402 -3.14015 0.00523 -0.02821 3.11769 3.11210 -0.02519 -3.13817 0.00142 0.00729 -3.13630 -3.13804 -0.00033 -0.00025 3.13746 3.14056 -0.00200 0.00098 -3.14158 3.13919 -0.00143 0.00150 -3.13912 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000002 0.001549 0.000345 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.895291e-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 1.7493 1.7482 1.7531 1.4428 1.3608 1.2132 1.4797 1.4694 1.3609 1.4433 1.3861 1.3784 1.3081 1.3813 1.5301 1.0903 1.0901 1.5193 1.09 1.0883 1.5308 1.0956 1.0938 1.0939 1.0956 1.0952 1.0941 1.0927 1.4007 1.4019 1.3672 1.0763 1.0791 1.3907 1.3905 1.0786 1.3904 1.0808 1.3904 1.0808 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 22 115.382 118.0705 115.9763 123.7999 124.0816 128.8354 106.4559 105.5911 112.2908 108.1901 107.0423 110.565 111.0723 107.4781 113.2243 107.1895 111.4398 109.526 108.3203 106.9452 113.3619 107.6974 108.6076 109.9704 110.4167 106.5218 107.5316 109.7966 109.5421 110.6268 110.2332 109.0916 125.0344 119.6804 115.2847 111.261 111.1391 111.235 107.8585 107.69 107.4793 121.2737 120.9892 117.6915 105.5095 121.1521 133.3384 111.7982 122.0042 126.1612 118.9805 119.2407 121.7784 118.8293 119.4383 121.732 110.6127 121.4072 127.9797 118.5784 120.4332 120.9883 118.6009 120.3937 121.005 119.1793 119.2035 121.6171 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 165.2869 44.8655 -74.9122 93.2324 -89.2822 112.6862 -125.0165 -9.4609 -83.3405 38.9568 154.5124 92.6401 -28.2541 -144.9495 -69.9819 169.1239 52.4285 -1.8836 178.3884 161.0694 -18.6587 -46.6278 133.1159 123.031 -57.2253 173.4207 -6.5169 1.8044 -178.1332 -172.529 5.4012 -1.4475 176.4828 0.4474 -177.3787 0.756 -179.4743 -62.0035 176.1026 61.1161 177.0559 55.1621 -59.8244 57.8248 -64.069 -179.0555 -62.3534 57.5421 178.2862 57.2101 177.1056 -62.1503 173.5167 -66.5878 54.1563 -59.9484 60.2669 179.985 60.668 -179.1167 -59.3986 177.9337 -61.851 57.8671 -2.7195 177.0595 179.715 -0.506 2.509 -177.2729 -179.9181 0.3 -1.6158 178.6336 178.3108 -1.4398 -179.8035 0.0817 0.4181 -179.6968 -179.7953 -0.0182 -0.0147 179.7624 179.9417 -0.1146 0.0572 -179.9991 179.8614 -0.0824 0.0858 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2420.5248790833 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 -0.0506864487 0.000000 5.429084 0.000000 5.421757 5.423966 0.000000 2.978088 2.968623 5.906596 0.000000 7.381272 3.351138 8.737467 4.420635 0.000000 5.676528 3.646649 8.383509 2.900022 2.284691 0.000000 6.861790 4.057620 8.769719 4.276567 2.299850 2.369241 0.000000 7.995158 6.001390 10.073591 5.924622 4.401708 4.300424 2.224896 0.000000 5.878948 3.837533 8.527431 3.157383 2.726643 1.479654 3.719714 5.735018 0.000000 4.673376 4.161382 8.097704 2.389694 3.610735 1.469420 2.825891 4.225018 2.528789 0.000000 7.197774 5.218710 10.026617 4.630382 3.293180 2.499634 4.445490 6.267169 1.530117 3.559794 0.000000 3.559731 3.481601 6.690496 1.442794 4.175326 2.495646 3.317964 4.643601 3.386155 1.519323 4.724879 0.000000 6.579449 3.415616 8.531158 3.710843 1.213236 1.360934 1.443333 3.621556 2.409466 2.497253 3.186613 3.182995 0.000000 7.365280 6.347312 10.898471 5.150925 4.379211 3.053559 4.895388 6.317906 2.557778 3.614657 1.530799 5.005600 3.944963 0.000000 2.719624 2.717515 4.546667 1.360835 5.139281 4.055526 5.039849 6.619186 4.282110 3.636657 5.797942 2.369971 4.593174 6.457427 0.000000 7.266825 4.007592 8.388951 4.838928 2.953633 3.551168 1.386094 2.259914 4.818975 3.896290 5.671096 3.918598 2.499325 6.250128 5.270218 0.000000 7.378412 5.365737 9.797547 5.084714 3.457836 3.095596 1.378370 1.308115 4.502666 3.165764 4.973876 3.889038 2.545234 5.021598 5.961614 2.214405 0.000000 1.749329 4.008487 4.005318 2.406811 6.525087 5.278601 6.246329 7.602656 5.481620 4.606754 6.955039 3.260829 5.913592 7.465108 1.400668 6.428170 7.034197 0.000000 4.011261 1.748152 4.005595 2.404524 4.846372 4.418561 5.049674 6.743464 4.616636 4.386433 6.127997 3.224932 4.584446 7.042649 1.401906 5.009010 6.177190 2.398381 0.000000 7.916812 5.286264 9.234335 5.780473 4.155468 4.501042 2.191828 1.381336 5.886070 4.572230 6.622455 4.638568 3.584685 6.963326 6.228086 1.367241 2.142559 7.245855 6.095623 0.000000 2.714936 4.533330 2.717171 3.682341 7.458735 6.484324 7.247954 8.556009 6.662632 5.908826 8.158374 4.503124 6.966637 8.774706 2.438759 7.220443 8.106985 1.390688 2.785182 8.031601 0.000000 4.534084 2.716449 2.717539 3.680626 6.025316 5.796498 6.231175 7.790236 5.962920 5.735675 7.457741 4.475483 5.865122 8.414227 2.439156 5.972954 7.364258 2.784759 1.390534 6.995221 2.427585 0.000000 4.002232 4.003010 1.753071 4.153674 7.224174 6.680213 7.220580 8.621060 6.845150 6.362923 8.357061 4.976534 6.924494 9.174154 2.793599 7.002425 8.232179 2.391018 2.391204 7.901176 1.390355 1.390400 0.000000 6.115112 3.156808 8.034130 3.288949 2.431829 2.094114 3.940142 6.112910 1.090285 3.256168 2.168409 3.759064 2.536999 3.497602 4.140162 4.811502 4.967711 5.424035 4.162861 6.028620 6.453546 5.424048 6.432450 0.000000 5.079952 4.081508 8.174165 2.675932 3.720658 2.079253 4.424444 6.334358 1.090148 2.510878 2.174664 3.176400 3.259215 2.807757 3.852945 5.493177 5.127367 4.880144 4.450113 6.515634 6.114721 5.773990 6.472043 1.758153 0.000000 4.486443 4.846059 8.481851 2.606054 4.355063 2.072162 3.843210 5.152409 2.565730 1.089957 3.404533 2.145537 3.342387 3.175456 3.947070 4.974460 4.053771 4.741274 4.897356 5.619374 6.113405 6.236295 6.731385 3.468472 2.183899 0.000000 5.290203 4.927074 8.789214 3.325156 3.996759 2.124334 2.616629 3.461757 3.386420 1.088341 4.153213 2.128929 2.791970 3.947271 4.466180 3.699980 2.479062 5.343079 5.188818 4.062797 6.615140 6.488201 7.088647 4.152310 3.499253 1.750421 0.000000 7.551312 5.595559 10.227985 5.108436 4.003277 3.419469 5.432512 7.330996 2.135587 4.439227 1.095575 5.461625 4.092747 2.165459 6.183382 6.589525 6.045934 7.291215 6.468651 7.616204 8.436795 7.729385 8.610008 2.441165 2.506223 4.164553 5.138999 0.000000 7.985017 5.326667 10.446033 5.243939 2.785688 2.744709 4.165330 5.949635 2.146125 4.022982 1.093840 5.194991 2.948496 2.169812 6.342464 5.330395 4.705059 7.594943 6.487260 6.266762 8.746779 7.792623 8.812636 2.483967 3.062052 4.110867 4.464161 1.754526 0.000000 4.214499 3.018890 6.429705 2.085029 3.854708 2.749282 2.791766 4.081544 3.824498 2.162391 5.176077 1.093902 2.941009 5.618669 2.553602 3.055247 3.526506 3.554251 2.969434 3.811285 4.580512 4.135411 4.796719 3.993102 3.868401 3.058171 2.514561 5.956858 5.446576 0.000000 3.062562 4.414494 6.797794 2.083110 5.218169 3.434213 4.078711 4.975320 4.316001 2.158676 5.567712 1.095552 4.163142 5.620891 2.764265 4.603666 4.376802 3.195315 3.831875 5.079747 4.433115 4.915647 5.141412 4.784341 3.957139 2.498862 2.428845 6.305027 6.104277 1.783484 0.000000 6.806120 6.569085 10.700577 4.940613 5.107700 3.441294 5.504189 6.912098 2.829061 3.661141 2.181449 4.934514 4.568282 1.095210 6.253998 6.843270 5.631999 7.105886 7.009425 7.558328 8.438755 8.357354 8.974662 3.810480 2.639042 2.926963 4.094441 2.524302 3.085094 5.719393 5.414891 0.000000 7.272836 6.332394 10.900726 5.067940 4.210174 2.752163 4.235980 5.399581 2.829169 3.119769 2.179069 4.618627 3.561505 1.094077 6.400151 5.620805 4.133007 7.406344 7.016717 6.173592 8.738739 8.406878 9.160035 3.834030 3.165434 2.828524 3.177962 3.080705 2.535186 5.166371 5.159778 1.769580 0.000000 8.417435 7.290500 11.941111 6.234871 5.057607 4.043330 5.684130 6.978288 3.505620 4.666492 2.179208 6.084460 4.767550 1.092676 7.530937 7.036666 5.710432 8.542452 8.074434 7.694211 9.845786 9.438115 10.226842 4.328288 3.811956 4.234239 4.898035 2.514606 2.510987 6.664977 6.687141 1.766553 1.763262 0.000000 7.270825 3.333208 7.728693 4.798683 2.890143 3.867499 2.150179 3.320755 4.932537 4.357960 5.902712 4.146458 2.767903 6.701977 5.006635 1.076324 3.236415 6.201390 4.473502 2.246720 6.845098 5.306585 6.438369 4.689116 5.603340 5.423221 4.396220 6.705802 5.558210 3.194479 4.923556 7.274235 6.215055 7.511086 0.000000 7.514547 5.964706 10.439585 5.291856 3.818820 3.060977 2.154301 2.131085 4.351954 3.064875 4.571284 4.125846 2.864622 4.329344 6.341636 3.243787 1.079117 7.377750 6.724324 3.195257 8.555874 7.990505 8.806638 5.011651 4.928641 3.722559 2.268152 5.666610 4.366174 4.041337 4.545709 4.939982 3.339819 4.938949 4.216510 0.000000 8.530250 5.912630 9.441530 6.579095 5.077768 5.539944 3.247254 2.150384 6.912659 5.550627 7.683826 5.450024 4.602952 8.041517 6.870237 2.201723 3.165668 7.801561 6.644850 1.078558 8.455399 7.384547 8.248918 6.994822 7.522793 6.601566 5.028222 8.663736 7.306429 4.543109 5.796781 8.628715 7.242698 8.765431 2.770549 4.180241 0.000000 2.855243 5.614121 2.865902 4.554596 8.501518 7.412693 8.197032 9.387957 7.583231 6.719833 9.053687 5.317586 7.961048 9.579886 3.415430 8.173382 8.976858 2.150540 3.865976 8.904715 1.080796 3.407924 2.156053 7.432985 6.954994 6.835559 7.379159 9.312172 9.696371 5.465466 5.073933 9.161126 9.541602 10.648996 7.839056 9.392638 9.288765 0.000000 5.614909 2.858150 2.866811 4.551975 6.165581 6.322496 6.550294 8.121798 6.468245 6.448590 7.909761 5.276446 6.190802 8.987842 3.415851 6.135373 7.760647 3.865583 2.150011 7.190777 3.408056 1.080827 2.156294 5.793547 6.417332 7.029500 7.177036 8.150415 8.126316 4.796025 5.809260 9.027261 8.997315 9.972673 5.321913 8.464611 7.499150 4.303142 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3030726 0.1169527 0.1064798 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= 1.29D-06 NBF= 626 NBsUse= 624 1.00D-06 EigRej= 9.33D-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= 635 635 635 635 635 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -2276.88289787103 -2276.88289787103 -0.000000000002 -2276.88289787 2 2.269958072388e+03 -1.020857198018e+04 3.241256817286e+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. 12050 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= 770000000 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 76.23% of shell-pairs survive, threshold= 0.20 IRatSp=76. 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= 2.43D+02 6.72D+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= 5.31D+01 1.38D+00. 117 vectors produced by pass 2 Test12= 5.11D-14 1.00D-09 XBig12= 5.44D-01 7.23D-02. 117 vectors produced by pass 3 Test12= 5.11D-14 1.00D-09 XBig12= 3.34D-03 5.53D-03. 117 vectors produced by pass 4 Test12= 5.11D-14 1.00D-09 XBig12= 1.09D-05 2.93D-04. 110 vectors produced by pass 5 Test12= 5.11D-14 1.00D-09 XBig12= 2.01D-08 1.22D-05. 56 vectors produced by pass 6 Test12= 5.11D-14 1.00D-09 XBig12= 3.50D-11 4.35D-07. 3 vectors produced by pass 7 Test12= 5.11D-14 1.00D-09 XBig12= 4.97D-14 1.88D-08. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 754 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 240.16 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 278.190 12.891 231.723 4.055 17.290 210.554 373.569 18.518 353.099 4.160 49.854 349.037 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT100543.100S Thu Dec 9 21:53:33 2021 -8.22638345e-01 1.16633632e+00 2.47123292e-01 2.78189608e+02 1.28907834e+01 2.31723238e+02 4.05519243e+00 1.72895749e+01 2.10553587e+02 -2.5817 -0.0017 -0.0017 0.0007 1.8907 3.7037 15.8488 23.8157 31.3260 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 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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/CONF507/opt-b3 #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 CONF507 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 2420.5248790833 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 -0.0506864487 0.000000 5.429084 0.000000 5.421757 5.423966 0.000000 2.978088 2.968623 5.906596 0.000000 7.381272 3.351138 8.737467 4.420635 0.000000 5.676528 3.646649 8.383509 2.900022 2.284691 0.000000 6.861790 4.057620 8.769719 4.276567 2.299850 2.369241 0.000000 7.995158 6.001390 10.073591 5.924622 4.401708 4.300424 2.224896 0.000000 5.878948 3.837533 8.527431 3.157383 2.726643 1.479654 3.719714 5.735018 0.000000 4.673376 4.161382 8.097704 2.389694 3.610735 1.469420 2.825891 4.225018 2.528789 0.000000 7.197774 5.218710 10.026617 4.630382 3.293180 2.499634 4.445490 6.267169 1.530117 3.559794 0.000000 3.559731 3.481601 6.690496 1.442794 4.175326 2.495646 3.317964 4.643601 3.386155 1.519323 4.724879 0.000000 6.579449 3.415616 8.531158 3.710843 1.213236 1.360934 1.443333 3.621556 2.409466 2.497253 3.186613 3.182995 0.000000 7.365280 6.347312 10.898471 5.150925 4.379211 3.053559 4.895388 6.317906 2.557778 3.614657 1.530799 5.005600 3.944963 0.000000 2.719624 2.717515 4.546667 1.360835 5.139281 4.055526 5.039849 6.619186 4.282110 3.636657 5.797942 2.369971 4.593174 6.457427 0.000000 7.266825 4.007592 8.388951 4.838928 2.953633 3.551168 1.386094 2.259914 4.818975 3.896290 5.671096 3.918598 2.499325 6.250128 5.270218 0.000000 7.378412 5.365737 9.797547 5.084714 3.457836 3.095596 1.378370 1.308115 4.502666 3.165764 4.973876 3.889038 2.545234 5.021598 5.961614 2.214405 0.000000 1.749329 4.008487 4.005318 2.406811 6.525087 5.278601 6.246329 7.602656 5.481620 4.606754 6.955039 3.260829 5.913592 7.465108 1.400668 6.428170 7.034197 0.000000 4.011261 1.748152 4.005595 2.404524 4.846372 4.418561 5.049674 6.743464 4.616636 4.386433 6.127997 3.224932 4.584446 7.042649 1.401906 5.009010 6.177190 2.398381 0.000000 7.916812 5.286264 9.234335 5.780473 4.155468 4.501042 2.191828 1.381336 5.886070 4.572230 6.622455 4.638568 3.584685 6.963326 6.228086 1.367241 2.142559 7.245855 6.095623 0.000000 2.714936 4.533330 2.717171 3.682341 7.458735 6.484324 7.247954 8.556009 6.662632 5.908826 8.158374 4.503124 6.966637 8.774706 2.438759 7.220443 8.106985 1.390688 2.785182 8.031601 0.000000 4.534084 2.716449 2.717539 3.680626 6.025316 5.796498 6.231175 7.790236 5.962920 5.735675 7.457741 4.475483 5.865122 8.414227 2.439156 5.972954 7.364258 2.784759 1.390534 6.995221 2.427585 0.000000 4.002232 4.003010 1.753071 4.153674 7.224174 6.680213 7.220580 8.621060 6.845150 6.362923 8.357061 4.976534 6.924494 9.174154 2.793599 7.002425 8.232179 2.391018 2.391204 7.901176 1.390355 1.390400 0.000000 6.115112 3.156808 8.034130 3.288949 2.431829 2.094114 3.940142 6.112910 1.090285 3.256168 2.168409 3.759064 2.536999 3.497602 4.140162 4.811502 4.967711 5.424035 4.162861 6.028620 6.453546 5.424048 6.432450 0.000000 5.079952 4.081508 8.174165 2.675932 3.720658 2.079253 4.424444 6.334358 1.090148 2.510878 2.174664 3.176400 3.259215 2.807757 3.852945 5.493177 5.127367 4.880144 4.450113 6.515634 6.114721 5.773990 6.472043 1.758153 0.000000 4.486443 4.846059 8.481851 2.606054 4.355063 2.072162 3.843210 5.152409 2.565730 1.089957 3.404533 2.145537 3.342387 3.175456 3.947070 4.974460 4.053771 4.741274 4.897356 5.619374 6.113405 6.236295 6.731385 3.468472 2.183899 0.000000 5.290203 4.927074 8.789214 3.325156 3.996759 2.124334 2.616629 3.461757 3.386420 1.088341 4.153213 2.128929 2.791970 3.947271 4.466180 3.699980 2.479062 5.343079 5.188818 4.062797 6.615140 6.488201 7.088647 4.152310 3.499253 1.750421 0.000000 7.551312 5.595559 10.227985 5.108436 4.003277 3.419469 5.432512 7.330996 2.135587 4.439227 1.095575 5.461625 4.092747 2.165459 6.183382 6.589525 6.045934 7.291215 6.468651 7.616204 8.436795 7.729385 8.610008 2.441165 2.506223 4.164553 5.138999 0.000000 7.985017 5.326667 10.446033 5.243939 2.785688 2.744709 4.165330 5.949635 2.146125 4.022982 1.093840 5.194991 2.948496 2.169812 6.342464 5.330395 4.705059 7.594943 6.487260 6.266762 8.746779 7.792623 8.812636 2.483967 3.062052 4.110867 4.464161 1.754526 0.000000 4.214499 3.018890 6.429705 2.085029 3.854708 2.749282 2.791766 4.081544 3.824498 2.162391 5.176077 1.093902 2.941009 5.618669 2.553602 3.055247 3.526506 3.554251 2.969434 3.811285 4.580512 4.135411 4.796719 3.993102 3.868401 3.058171 2.514561 5.956858 5.446576 0.000000 3.062562 4.414494 6.797794 2.083110 5.218169 3.434213 4.078711 4.975320 4.316001 2.158676 5.567712 1.095552 4.163142 5.620891 2.764265 4.603666 4.376802 3.195315 3.831875 5.079747 4.433115 4.915647 5.141412 4.784341 3.957139 2.498862 2.428845 6.305027 6.104277 1.783484 0.000000 6.806120 6.569085 10.700577 4.940613 5.107700 3.441294 5.504189 6.912098 2.829061 3.661141 2.181449 4.934514 4.568282 1.095210 6.253998 6.843270 5.631999 7.105886 7.009425 7.558328 8.438755 8.357354 8.974662 3.810480 2.639042 2.926963 4.094441 2.524302 3.085094 5.719393 5.414891 0.000000 7.272836 6.332394 10.900726 5.067940 4.210174 2.752163 4.235980 5.399581 2.829169 3.119769 2.179069 4.618627 3.561505 1.094077 6.400151 5.620805 4.133007 7.406344 7.016717 6.173592 8.738739 8.406878 9.160035 3.834030 3.165434 2.828524 3.177962 3.080705 2.535186 5.166371 5.159778 1.769580 0.000000 8.417435 7.290500 11.941111 6.234871 5.057607 4.043330 5.684130 6.978288 3.505620 4.666492 2.179208 6.084460 4.767550 1.092676 7.530937 7.036666 5.710432 8.542452 8.074434 7.694211 9.845786 9.438115 10.226842 4.328288 3.811956 4.234239 4.898035 2.514606 2.510987 6.664977 6.687141 1.766553 1.763262 0.000000 7.270825 3.333208 7.728693 4.798683 2.890143 3.867499 2.150179 3.320755 4.932537 4.357960 5.902712 4.146458 2.767903 6.701977 5.006635 1.076324 3.236415 6.201390 4.473502 2.246720 6.845098 5.306585 6.438369 4.689116 5.603340 5.423221 4.396220 6.705802 5.558210 3.194479 4.923556 7.274235 6.215055 7.511086 0.000000 7.514547 5.964706 10.439585 5.291856 3.818820 3.060977 2.154301 2.131085 4.351954 3.064875 4.571284 4.125846 2.864622 4.329344 6.341636 3.243787 1.079117 7.377750 6.724324 3.195257 8.555874 7.990505 8.806638 5.011651 4.928641 3.722559 2.268152 5.666610 4.366174 4.041337 4.545709 4.939982 3.339819 4.938949 4.216510 0.000000 8.530250 5.912630 9.441530 6.579095 5.077768 5.539944 3.247254 2.150384 6.912659 5.550627 7.683826 5.450024 4.602952 8.041517 6.870237 2.201723 3.165668 7.801561 6.644850 1.078558 8.455399 7.384547 8.248918 6.994822 7.522793 6.601566 5.028222 8.663736 7.306429 4.543109 5.796781 8.628715 7.242698 8.765431 2.770549 4.180241 0.000000 2.855243 5.614121 2.865902 4.554596 8.501518 7.412693 8.197032 9.387957 7.583231 6.719833 9.053687 5.317586 7.961048 9.579886 3.415430 8.173382 8.976858 2.150540 3.865976 8.904715 1.080796 3.407924 2.156053 7.432985 6.954994 6.835559 7.379159 9.312172 9.696371 5.465466 5.073933 9.161126 9.541602 10.648996 7.839056 9.392638 9.288765 0.000000 5.614909 2.858150 2.866811 4.551975 6.165581 6.322496 6.550294 8.121798 6.468245 6.448590 7.909761 5.276446 6.190802 8.987842 3.415851 6.135373 7.760647 3.865583 2.150011 7.190777 3.408056 1.080827 2.156294 5.793547 6.417332 7.029500 7.177036 8.150415 8.126316 4.796025 5.809260 9.027261 8.997315 9.972673 5.321913 8.464611 7.499150 4.303142 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3030726 0.1169527 0.1064798 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= 1.29D-06 NBF= 626 NBsUse= 624 1.00D-06 EigRej= 9.33D-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= 635 635 635 635 635 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -2276.88289787110 -2276.88289787 1 2.269958072364e+03 -1.020857197987e+04 3.241256816996e+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. PT1177.300S Thu Dec 9 21:54:33 2021 GINC-BELVIS9 PAULAPLA 09-Dec-2021 0 Wavefunction prochloraz CONF507 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2276.8828979 RMSD=4.450e-09 Dipole=0.7145907,-1.1911142,0.4107938 Quadrupole=-0.4490968,-0.0894578,0.5385546,12.1384921,-1.4378002,-5.3765543 PG=C01 [X(C15H16Cl3N3O2)] 0 2.5352604627 -2.132856434 2.1606192118 0 0.2091571453 0.5128363362 -1.9703017305 0 5.6137093724 0.1769640391 -1.6581936229 0 0.2740769075 -1.114803005 0.5114916277 0 -3.0950565972 0.8754937562 -1.5451252631 0 -2.5269571868 -0.4077242624 0.2577685862 0 -2.7119674071 1.9461206054 0.4539519284 0 -3.1718228006 3.4644824422 2.0138465474 0 -2.6482958456 -1.6301637877 -0.5670307007 0 -1.7987063129 -0.5018459101 1.530556057 0 -4.0909350821 -2.1332628282 -0.6503388279 0 -0.3252251047 -0.1534062575 1.4049167585 0 -2.7995126347 0.7667501669 -0.3734724343 0 -4.6742848122 -2.531570712 0.7077483209 0 1.5052421744 -0.7817597563 0.0369532496 0 -2.0513400162 3.1071601486 0.08406706 0 -3.3864934252 2.2354658762 1.6206554482 0 2.6730325994 -1.2109593405 0.6803236049 0 1.6471721052 -0.0397536702 -1.1439890369 0 -2.3305428921 4.0156225405 1.0669661383 0 3.935910347 -0.9276873137 0.1714925488 0 2.8975195421 0.2613447265 -1.6727192977 0 4.0294883883 -0.1904823025 -1.0036070648 0 -2.2617354495 -1.4090364299 -1.5622164388 0 -1.9961214574 -2.3818720007 -0.1220285987 0 -1.9015969437 -1.5272472866 1.8854816907 0 -2.2390356154 0.142172512 2.2893955539 0 -4.1053581429 -2.99223646 -1.3302213694 0 -4.7048437854 -1.3572077704 -1.1165379092 0 -0.2009117935 0.855527299 1.0009105041 0 0.1622964664 -0.2097723632 2.3843963249 0 -4.0904604118 -3.3342238775 1.1707632062 0 -4.6834022604 -1.6824445335 1.3976079295 0 -5.7035524892 -2.88461 0.6081883931 0 -1.4697420392 3.1527968416 -0.820440717 0 -4.0330430087 1.5171038706 2.1006806495 0 -1.9811361586 5.0326768205 1.1494498654 0 4.8226500574 -1.2738582106 0.6833299463 0 2.9817240888 0.8318155738 -2.5868632219 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/CONF507/opt-b3 #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 CONF507 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 2420.5248790833 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 -0.0506864487 0.000000 5.429084 0.000000 5.421757 5.423966 0.000000 2.978088 2.968623 5.906596 0.000000 7.381272 3.351138 8.737467 4.420635 0.000000 5.676528 3.646649 8.383509 2.900022 2.284691 0.000000 6.861790 4.057620 8.769719 4.276567 2.299850 2.369241 0.000000 7.995158 6.001390 10.073591 5.924622 4.401708 4.300424 2.224896 0.000000 5.878948 3.837533 8.527431 3.157383 2.726643 1.479654 3.719714 5.735018 0.000000 4.673376 4.161382 8.097704 2.389694 3.610735 1.469420 2.825891 4.225018 2.528789 0.000000 7.197774 5.218710 10.026617 4.630382 3.293180 2.499634 4.445490 6.267169 1.530117 3.559794 0.000000 3.559731 3.481601 6.690496 1.442794 4.175326 2.495646 3.317964 4.643601 3.386155 1.519323 4.724879 0.000000 6.579449 3.415616 8.531158 3.710843 1.213236 1.360934 1.443333 3.621556 2.409466 2.497253 3.186613 3.182995 0.000000 7.365280 6.347312 10.898471 5.150925 4.379211 3.053559 4.895388 6.317906 2.557778 3.614657 1.530799 5.005600 3.944963 0.000000 2.719624 2.717515 4.546667 1.360835 5.139281 4.055526 5.039849 6.619186 4.282110 3.636657 5.797942 2.369971 4.593174 6.457427 0.000000 7.266825 4.007592 8.388951 4.838928 2.953633 3.551168 1.386094 2.259914 4.818975 3.896290 5.671096 3.918598 2.499325 6.250128 5.270218 0.000000 7.378412 5.365737 9.797547 5.084714 3.457836 3.095596 1.378370 1.308115 4.502666 3.165764 4.973876 3.889038 2.545234 5.021598 5.961614 2.214405 0.000000 1.749329 4.008487 4.005318 2.406811 6.525087 5.278601 6.246329 7.602656 5.481620 4.606754 6.955039 3.260829 5.913592 7.465108 1.400668 6.428170 7.034197 0.000000 4.011261 1.748152 4.005595 2.404524 4.846372 4.418561 5.049674 6.743464 4.616636 4.386433 6.127997 3.224932 4.584446 7.042649 1.401906 5.009010 6.177190 2.398381 0.000000 7.916812 5.286264 9.234335 5.780473 4.155468 4.501042 2.191828 1.381336 5.886070 4.572230 6.622455 4.638568 3.584685 6.963326 6.228086 1.367241 2.142559 7.245855 6.095623 0.000000 2.714936 4.533330 2.717171 3.682341 7.458735 6.484324 7.247954 8.556009 6.662632 5.908826 8.158374 4.503124 6.966637 8.774706 2.438759 7.220443 8.106985 1.390688 2.785182 8.031601 0.000000 4.534084 2.716449 2.717539 3.680626 6.025316 5.796498 6.231175 7.790236 5.962920 5.735675 7.457741 4.475483 5.865122 8.414227 2.439156 5.972954 7.364258 2.784759 1.390534 6.995221 2.427585 0.000000 4.002232 4.003010 1.753071 4.153674 7.224174 6.680213 7.220580 8.621060 6.845150 6.362923 8.357061 4.976534 6.924494 9.174154 2.793599 7.002425 8.232179 2.391018 2.391204 7.901176 1.390355 1.390400 0.000000 6.115112 3.156808 8.034130 3.288949 2.431829 2.094114 3.940142 6.112910 1.090285 3.256168 2.168409 3.759064 2.536999 3.497602 4.140162 4.811502 4.967711 5.424035 4.162861 6.028620 6.453546 5.424048 6.432450 0.000000 5.079952 4.081508 8.174165 2.675932 3.720658 2.079253 4.424444 6.334358 1.090148 2.510878 2.174664 3.176400 3.259215 2.807757 3.852945 5.493177 5.127367 4.880144 4.450113 6.515634 6.114721 5.773990 6.472043 1.758153 0.000000 4.486443 4.846059 8.481851 2.606054 4.355063 2.072162 3.843210 5.152409 2.565730 1.089957 3.404533 2.145537 3.342387 3.175456 3.947070 4.974460 4.053771 4.741274 4.897356 5.619374 6.113405 6.236295 6.731385 3.468472 2.183899 0.000000 5.290203 4.927074 8.789214 3.325156 3.996759 2.124334 2.616629 3.461757 3.386420 1.088341 4.153213 2.128929 2.791970 3.947271 4.466180 3.699980 2.479062 5.343079 5.188818 4.062797 6.615140 6.488201 7.088647 4.152310 3.499253 1.750421 0.000000 7.551312 5.595559 10.227985 5.108436 4.003277 3.419469 5.432512 7.330996 2.135587 4.439227 1.095575 5.461625 4.092747 2.165459 6.183382 6.589525 6.045934 7.291215 6.468651 7.616204 8.436795 7.729385 8.610008 2.441165 2.506223 4.164553 5.138999 0.000000 7.985017 5.326667 10.446033 5.243939 2.785688 2.744709 4.165330 5.949635 2.146125 4.022982 1.093840 5.194991 2.948496 2.169812 6.342464 5.330395 4.705059 7.594943 6.487260 6.266762 8.746779 7.792623 8.812636 2.483967 3.062052 4.110867 4.464161 1.754526 0.000000 4.214499 3.018890 6.429705 2.085029 3.854708 2.749282 2.791766 4.081544 3.824498 2.162391 5.176077 1.093902 2.941009 5.618669 2.553602 3.055247 3.526506 3.554251 2.969434 3.811285 4.580512 4.135411 4.796719 3.993102 3.868401 3.058171 2.514561 5.956858 5.446576 0.000000 3.062562 4.414494 6.797794 2.083110 5.218169 3.434213 4.078711 4.975320 4.316001 2.158676 5.567712 1.095552 4.163142 5.620891 2.764265 4.603666 4.376802 3.195315 3.831875 5.079747 4.433115 4.915647 5.141412 4.784341 3.957139 2.498862 2.428845 6.305027 6.104277 1.783484 0.000000 6.806120 6.569085 10.700577 4.940613 5.107700 3.441294 5.504189 6.912098 2.829061 3.661141 2.181449 4.934514 4.568282 1.095210 6.253998 6.843270 5.631999 7.105886 7.009425 7.558328 8.438755 8.357354 8.974662 3.810480 2.639042 2.926963 4.094441 2.524302 3.085094 5.719393 5.414891 0.000000 7.272836 6.332394 10.900726 5.067940 4.210174 2.752163 4.235980 5.399581 2.829169 3.119769 2.179069 4.618627 3.561505 1.094077 6.400151 5.620805 4.133007 7.406344 7.016717 6.173592 8.738739 8.406878 9.160035 3.834030 3.165434 2.828524 3.177962 3.080705 2.535186 5.166371 5.159778 1.769580 0.000000 8.417435 7.290500 11.941111 6.234871 5.057607 4.043330 5.684130 6.978288 3.505620 4.666492 2.179208 6.084460 4.767550 1.092676 7.530937 7.036666 5.710432 8.542452 8.074434 7.694211 9.845786 9.438115 10.226842 4.328288 3.811956 4.234239 4.898035 2.514606 2.510987 6.664977 6.687141 1.766553 1.763262 0.000000 7.270825 3.333208 7.728693 4.798683 2.890143 3.867499 2.150179 3.320755 4.932537 4.357960 5.902712 4.146458 2.767903 6.701977 5.006635 1.076324 3.236415 6.201390 4.473502 2.246720 6.845098 5.306585 6.438369 4.689116 5.603340 5.423221 4.396220 6.705802 5.558210 3.194479 4.923556 7.274235 6.215055 7.511086 0.000000 7.514547 5.964706 10.439585 5.291856 3.818820 3.060977 2.154301 2.131085 4.351954 3.064875 4.571284 4.125846 2.864622 4.329344 6.341636 3.243787 1.079117 7.377750 6.724324 3.195257 8.555874 7.990505 8.806638 5.011651 4.928641 3.722559 2.268152 5.666610 4.366174 4.041337 4.545709 4.939982 3.339819 4.938949 4.216510 0.000000 8.530250 5.912630 9.441530 6.579095 5.077768 5.539944 3.247254 2.150384 6.912659 5.550627 7.683826 5.450024 4.602952 8.041517 6.870237 2.201723 3.165668 7.801561 6.644850 1.078558 8.455399 7.384547 8.248918 6.994822 7.522793 6.601566 5.028222 8.663736 7.306429 4.543109 5.796781 8.628715 7.242698 8.765431 2.770549 4.180241 0.000000 2.855243 5.614121 2.865902 4.554596 8.501518 7.412693 8.197032 9.387957 7.583231 6.719833 9.053687 5.317586 7.961048 9.579886 3.415430 8.173382 8.976858 2.150540 3.865976 8.904715 1.080796 3.407924 2.156053 7.432985 6.954994 6.835559 7.379159 9.312172 9.696371 5.465466 5.073933 9.161126 9.541602 10.648996 7.839056 9.392638 9.288765 0.000000 5.614909 2.858150 2.866811 4.551975 6.165581 6.322496 6.550294 8.121798 6.468245 6.448590 7.909761 5.276446 6.190802 8.987842 3.415851 6.135373 7.760647 3.865583 2.150011 7.190777 3.408056 1.080827 2.156294 5.793547 6.417332 7.029500 7.177036 8.150415 8.126316 4.796025 5.809260 9.027261 8.997315 9.972673 5.321913 8.464611 7.499150 4.303142 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3030726 0.1169527 0.1064798 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= 1.29D-06 NBF= 626 NBsUse= 624 1.00D-06 EigRej= 9.33D-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= 635 635 635 635 635 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -2276.88289787110 -2276.88289787106 0.000000000036 -2276.88289787 2 2.269958072358e+03 -1.020857198001e+04 3.241256817148e+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 4.7155 262.93 0.0002 0.000 97 98 0.70570 -2276.70960688 2 Singlet-A 4.8222 257.11 0.0092 0.000 93 99 0.39285 95 98 -0.10853 96 98 0.56251 3 Singlet-A 4.8969 253.19 0.0037 0.000 97 99 0.69840 4 Singlet-A 5.1753 239.57 0.0208 0.000 97 100 0.54969 97 101 0.41751 5 Singlet-A 5.3293 232.65 0.0003 0.000 95 98 0.68793 96 98 0.14631 6 Singlet-A 5.3559 231.49 0.0003 0.000 95 100 -0.12006 96 100 0.63818 96 101 -0.19510 97 101 0.13670 7 Singlet-A 5.3845 230.26 0.0092 0.000 96 100 -0.15559 97 100 -0.42608 97 101 0.52492 8 Singlet-A 5.4239 228.59 0.0243 0.000 93 98 -0.41428 96 99 0.55279 9 Singlet-A 5.4648 226.88 0.0044 0.000 91 101 -0.12112 94 100 0.31373 94 101 0.56591 10 Singlet-A 5.4979 225.51 0.0010 0.000 93 98 0.15405 95 99 0.68369 PT46366.900S Thu Dec 9 22:32:32 2021 GINC-BELVIS9 PAULAPLA 09-Dec-2021 0 Electronic spectrum prochloraz CONF507 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2276.8828979 RMSD=4.099e-10 PG=C01 [X(C15H16Cl3N3O2)] 0 2.5352604627 -2.132856434 2.1606192118 0 0.2091571453 0.5128363362 -1.9703017305 0 5.6137093724 0.1769640391 -1.6581936229 0 0.2740769075 -1.114803005 0.5114916277 0 -3.0950565972 0.8754937562 -1.5451252631 0 -2.5269571868 -0.4077242624 0.2577685862 0 -2.7119674071 1.9461206054 0.4539519284 0 -3.1718228006 3.4644824422 2.0138465474 0 -2.6482958456 -1.6301637877 -0.5670307007 0 -1.7987063129 -0.5018459101 1.530556057 0 -4.0909350821 -2.1332628282 -0.6503388279 0 -0.3252251047 -0.1534062575 1.4049167585 0 -2.7995126347 0.7667501669 -0.3734724343 0 -4.6742848122 -2.531570712 0.7077483209 0 1.5052421744 -0.7817597563 0.0369532496 0 -2.0513400162 3.1071601486 0.08406706 0 -3.3864934252 2.2354658762 1.6206554482 0 2.6730325994 -1.2109593405 0.6803236049 0 1.6471721052 -0.0397536702 -1.1439890369 0 -2.3305428921 4.0156225405 1.0669661383 0 3.935910347 -0.9276873137 0.1714925488 0 2.8975195421 0.2613447265 -1.6727192977 0 4.0294883883 -0.1904823025 -1.0036070648 0 -2.2617354495 -1.4090364299 -1.5622164388 0 -1.9961214574 -2.3818720007 -0.1220285987 0 -1.9015969437 -1.5272472866 1.8854816907 0 -2.2390356154 0.142172512 2.2893955539 0 -4.1053581429 -2.99223646 -1.3302213694 0 -4.7048437854 -1.3572077704 -1.1165379092 0 -0.2009117935 0.855527299 1.0009105041 0 0.1622964664 -0.2097723632 2.3843963249 0 -4.0904604118 -3.3342238775 1.1707632062 0 -4.6834022604 -1.6824445335 1.3976079295 0 -5.7035524892 -2.88461 0.6081883931 0 -1.4697420392 3.1527968416 -0.820440717 0 -4.0330430087 1.5171038706 2.1006806495 0 -1.9811361586 5.0326768205 1.1494498654 0 4.8226500574 -1.2738582106 0.6833299463 0 2.9817240888 0.8318155738 -2.5868632219 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/CONF507/opt-b3 #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 CONF507 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 2420.5248790833 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 -0.0506864487 0.000000 5.429084 0.000000 5.421757 5.423966 0.000000 2.978088 2.968623 5.906596 0.000000 7.381272 3.351138 8.737467 4.420635 0.000000 5.676528 3.646649 8.383509 2.900022 2.284691 0.000000 6.861790 4.057620 8.769719 4.276567 2.299850 2.369241 0.000000 7.995158 6.001390 10.073591 5.924622 4.401708 4.300424 2.224896 0.000000 5.878948 3.837533 8.527431 3.157383 2.726643 1.479654 3.719714 5.735018 0.000000 4.673376 4.161382 8.097704 2.389694 3.610735 1.469420 2.825891 4.225018 2.528789 0.000000 7.197774 5.218710 10.026617 4.630382 3.293180 2.499634 4.445490 6.267169 1.530117 3.559794 0.000000 3.559731 3.481601 6.690496 1.442794 4.175326 2.495646 3.317964 4.643601 3.386155 1.519323 4.724879 0.000000 6.579449 3.415616 8.531158 3.710843 1.213236 1.360934 1.443333 3.621556 2.409466 2.497253 3.186613 3.182995 0.000000 7.365280 6.347312 10.898471 5.150925 4.379211 3.053559 4.895388 6.317906 2.557778 3.614657 1.530799 5.005600 3.944963 0.000000 2.719624 2.717515 4.546667 1.360835 5.139281 4.055526 5.039849 6.619186 4.282110 3.636657 5.797942 2.369971 4.593174 6.457427 0.000000 7.266825 4.007592 8.388951 4.838928 2.953633 3.551168 1.386094 2.259914 4.818975 3.896290 5.671096 3.918598 2.499325 6.250128 5.270218 0.000000 7.378412 5.365737 9.797547 5.084714 3.457836 3.095596 1.378370 1.308115 4.502666 3.165764 4.973876 3.889038 2.545234 5.021598 5.961614 2.214405 0.000000 1.749329 4.008487 4.005318 2.406811 6.525087 5.278601 6.246329 7.602656 5.481620 4.606754 6.955039 3.260829 5.913592 7.465108 1.400668 6.428170 7.034197 0.000000 4.011261 1.748152 4.005595 2.404524 4.846372 4.418561 5.049674 6.743464 4.616636 4.386433 6.127997 3.224932 4.584446 7.042649 1.401906 5.009010 6.177190 2.398381 0.000000 7.916812 5.286264 9.234335 5.780473 4.155468 4.501042 2.191828 1.381336 5.886070 4.572230 6.622455 4.638568 3.584685 6.963326 6.228086 1.367241 2.142559 7.245855 6.095623 0.000000 2.714936 4.533330 2.717171 3.682341 7.458735 6.484324 7.247954 8.556009 6.662632 5.908826 8.158374 4.503124 6.966637 8.774706 2.438759 7.220443 8.106985 1.390688 2.785182 8.031601 0.000000 4.534084 2.716449 2.717539 3.680626 6.025316 5.796498 6.231175 7.790236 5.962920 5.735675 7.457741 4.475483 5.865122 8.414227 2.439156 5.972954 7.364258 2.784759 1.390534 6.995221 2.427585 0.000000 4.002232 4.003010 1.753071 4.153674 7.224174 6.680213 7.220580 8.621060 6.845150 6.362923 8.357061 4.976534 6.924494 9.174154 2.793599 7.002425 8.232179 2.391018 2.391204 7.901176 1.390355 1.390400 0.000000 6.115112 3.156808 8.034130 3.288949 2.431829 2.094114 3.940142 6.112910 1.090285 3.256168 2.168409 3.759064 2.536999 3.497602 4.140162 4.811502 4.967711 5.424035 4.162861 6.028620 6.453546 5.424048 6.432450 0.000000 5.079952 4.081508 8.174165 2.675932 3.720658 2.079253 4.424444 6.334358 1.090148 2.510878 2.174664 3.176400 3.259215 2.807757 3.852945 5.493177 5.127367 4.880144 4.450113 6.515634 6.114721 5.773990 6.472043 1.758153 0.000000 4.486443 4.846059 8.481851 2.606054 4.355063 2.072162 3.843210 5.152409 2.565730 1.089957 3.404533 2.145537 3.342387 3.175456 3.947070 4.974460 4.053771 4.741274 4.897356 5.619374 6.113405 6.236295 6.731385 3.468472 2.183899 0.000000 5.290203 4.927074 8.789214 3.325156 3.996759 2.124334 2.616629 3.461757 3.386420 1.088341 4.153213 2.128929 2.791970 3.947271 4.466180 3.699980 2.479062 5.343079 5.188818 4.062797 6.615140 6.488201 7.088647 4.152310 3.499253 1.750421 0.000000 7.551312 5.595559 10.227985 5.108436 4.003277 3.419469 5.432512 7.330996 2.135587 4.439227 1.095575 5.461625 4.092747 2.165459 6.183382 6.589525 6.045934 7.291215 6.468651 7.616204 8.436795 7.729385 8.610008 2.441165 2.506223 4.164553 5.138999 0.000000 7.985017 5.326667 10.446033 5.243939 2.785688 2.744709 4.165330 5.949635 2.146125 4.022982 1.093840 5.194991 2.948496 2.169812 6.342464 5.330395 4.705059 7.594943 6.487260 6.266762 8.746779 7.792623 8.812636 2.483967 3.062052 4.110867 4.464161 1.754526 0.000000 4.214499 3.018890 6.429705 2.085029 3.854708 2.749282 2.791766 4.081544 3.824498 2.162391 5.176077 1.093902 2.941009 5.618669 2.553602 3.055247 3.526506 3.554251 2.969434 3.811285 4.580512 4.135411 4.796719 3.993102 3.868401 3.058171 2.514561 5.956858 5.446576 0.000000 3.062562 4.414494 6.797794 2.083110 5.218169 3.434213 4.078711 4.975320 4.316001 2.158676 5.567712 1.095552 4.163142 5.620891 2.764265 4.603666 4.376802 3.195315 3.831875 5.079747 4.433115 4.915647 5.141412 4.784341 3.957139 2.498862 2.428845 6.305027 6.104277 1.783484 0.000000 6.806120 6.569085 10.700577 4.940613 5.107700 3.441294 5.504189 6.912098 2.829061 3.661141 2.181449 4.934514 4.568282 1.095210 6.253998 6.843270 5.631999 7.105886 7.009425 7.558328 8.438755 8.357354 8.974662 3.810480 2.639042 2.926963 4.094441 2.524302 3.085094 5.719393 5.414891 0.000000 7.272836 6.332394 10.900726 5.067940 4.210174 2.752163 4.235980 5.399581 2.829169 3.119769 2.179069 4.618627 3.561505 1.094077 6.400151 5.620805 4.133007 7.406344 7.016717 6.173592 8.738739 8.406878 9.160035 3.834030 3.165434 2.828524 3.177962 3.080705 2.535186 5.166371 5.159778 1.769580 0.000000 8.417435 7.290500 11.941111 6.234871 5.057607 4.043330 5.684130 6.978288 3.505620 4.666492 2.179208 6.084460 4.767550 1.092676 7.530937 7.036666 5.710432 8.542452 8.074434 7.694211 9.845786 9.438115 10.226842 4.328288 3.811956 4.234239 4.898035 2.514606 2.510987 6.664977 6.687141 1.766553 1.763262 0.000000 7.270825 3.333208 7.728693 4.798683 2.890143 3.867499 2.150179 3.320755 4.932537 4.357960 5.902712 4.146458 2.767903 6.701977 5.006635 1.076324 3.236415 6.201390 4.473502 2.246720 6.845098 5.306585 6.438369 4.689116 5.603340 5.423221 4.396220 6.705802 5.558210 3.194479 4.923556 7.274235 6.215055 7.511086 0.000000 7.514547 5.964706 10.439585 5.291856 3.818820 3.060977 2.154301 2.131085 4.351954 3.064875 4.571284 4.125846 2.864622 4.329344 6.341636 3.243787 1.079117 7.377750 6.724324 3.195257 8.555874 7.990505 8.806638 5.011651 4.928641 3.722559 2.268152 5.666610 4.366174 4.041337 4.545709 4.939982 3.339819 4.938949 4.216510 0.000000 8.530250 5.912630 9.441530 6.579095 5.077768 5.539944 3.247254 2.150384 6.912659 5.550627 7.683826 5.450024 4.602952 8.041517 6.870237 2.201723 3.165668 7.801561 6.644850 1.078558 8.455399 7.384547 8.248918 6.994822 7.522793 6.601566 5.028222 8.663736 7.306429 4.543109 5.796781 8.628715 7.242698 8.765431 2.770549 4.180241 0.000000 2.855243 5.614121 2.865902 4.554596 8.501518 7.412693 8.197032 9.387957 7.583231 6.719833 9.053687 5.317586 7.961048 9.579886 3.415430 8.173382 8.976858 2.150540 3.865976 8.904715 1.080796 3.407924 2.156053 7.432985 6.954994 6.835559 7.379159 9.312172 9.696371 5.465466 5.073933 9.161126 9.541602 10.648996 7.839056 9.392638 9.288765 0.000000 5.614909 2.858150 2.866811 4.551975 6.165581 6.322496 6.550294 8.121798 6.468245 6.448590 7.909761 5.276446 6.190802 8.987842 3.415851 6.135373 7.760647 3.865583 2.150011 7.190777 3.408056 1.080827 2.156294 5.793547 6.417332 7.029500 7.177036 8.150415 8.126316 4.796025 5.809260 9.027261 8.997315 9.972673 5.321913 8.464611 7.499150 4.303142 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3030726 0.1169527 0.1064798 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= 1.33D-06 NBF= 1065 NBsUse= 1061 1.00D-06 EigRej= 9.66D-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= 1172 1172 1172 1172 1172 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -2276.88720134172 -2276.96110302495 -0.073901683232 -2276.96071238165 0.000390643301 -2276.96167595413 -0.000963572485 -2276.96171164121 -0.000035687077 -2276.96171913186 -0.000007490650 -2276.96172123171 -0.000002099851 -2276.96172127168 -0.000000039969 -2276.96172127972 -0.000000008038 -2276.96172128042 -0.000000000700 -2276.96172128086 -0.000000000437 -2276.96172128057 0.000000000290 -2276.96172128 12 2.269638915087e+03 -1.020879790117e+04 3.241723072173e+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. PT41076.900S Thu Dec 9 23:05:50 2021 GINC-BELVIS9 PAULAPLA 09-Dec-2021 0 Single Point prochloraz CONF507 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2276.9617213 RMSD=5.176e-09 Dipole=0.6684611,-1.2042091,0.3948269 Quadrupole=-0.4911115,0.0284664,0.4626451,11.8772011,-1.4303084,-5.1755646 PG=C01 [X(C15H16Cl3N3O2)] 0 2.5352604627 -2.132856434 2.1606192118 0 0.2091571453 0.5128363362 -1.9703017305 0 5.6137093724 0.1769640391 -1.6581936229 0 0.2740769075 -1.114803005 0.5114916277 0 -3.0950565972 0.8754937562 -1.5451252631 0 -2.5269571868 -0.4077242624 0.2577685862 0 -2.7119674071 1.9461206054 0.4539519284 0 -3.1718228006 3.4644824422 2.0138465474 0 -2.6482958456 -1.6301637877 -0.5670307007 0 -1.7987063129 -0.5018459101 1.530556057 0 -4.0909350821 -2.1332628282 -0.6503388279 0 -0.3252251047 -0.1534062575 1.4049167585 0 -2.7995126347 0.7667501669 -0.3734724343 0 -4.6742848122 -2.531570712 0.7077483209 0 1.5052421744 -0.7817597563 0.0369532496 0 -2.0513400162 3.1071601486 0.08406706 0 -3.3864934252 2.2354658762 1.6206554482 0 2.6730325994 -1.2109593405 0.6803236049 0 1.6471721052 -0.0397536702 -1.1439890369 0 -2.3305428921 4.0156225405 1.0669661383 0 3.935910347 -0.9276873137 0.1714925488 0 2.8975195421 0.2613447265 -1.6727192977 0 4.0294883883 -0.1904823025 -1.0036070648 0 -2.2617354495 -1.4090364299 -1.5622164388 0 -1.9961214574 -2.3818720007 -0.1220285987 0 -1.9015969437 -1.5272472866 1.8854816907 0 -2.2390356154 0.142172512 2.2893955539 0 -4.1053581429 -2.99223646 -1.3302213694 0 -4.7048437854 -1.3572077704 -1.1165379092 0 -0.2009117935 0.855527299 1.0009105041 0 0.1622964664 -0.2097723632 2.3843963249 0 -4.0904604118 -3.3342238775 1.1707632062 0 -4.6834022604 -1.6824445335 1.3976079295 0 -5.7035524892 -2.88461 0.6081883931 0 -1.4697420392 3.1527968416 -0.820440717 0 -4.0330430087 1.5171038706 2.1006806495 0 -1.9811361586 5.0326768205 1.1494498654 0 4.8226500574 -1.2738582106 0.6833299463 0 2.9817240888 0.8318155738 -2.5868632219