Gaussian 16 GINC-BELVIS20 PAULAPLA Optimization pyrisoxazole_RS CONF7 water EM64L-G16RevC.01 24-Nov-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 37 37 76 76 550 (5D, 7F) 6-311+G(d,p) 105 105 C1[X(C16H17ClN2O)] C1[X(C16H17ClN2O)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 271.63699999999983 0 1 AuxInfo=1/0/N:9,11,16,12,14,15,17,18,19,6,13,10,8,20,7,5,1,4,3,2/E:(5,6)(7,8)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,18.2/rA:37ClONN2CCCC3CC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;s3;s5;s2s6;s5;s5;s7;s3;s8;s4s8;s10;s10;s12;s14;s15;s4s16;s1s17s18;s6;s6;s7;s9;s9;s9;s11;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2898118/Gau-30495.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2898118/" chk=/home/paulapla/almacen/ADAMA/censo_results/pyrisoxazole_RS/water/CONF7/opt- #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization pyrisoxazole_RS CONF7 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 35 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (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 1 2 2 3 3 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 11 11 11 12 12 13 14 14 15 15 16 16 17 17 18 18 19 20 3 7 5 11 13 19 6 8 9 7 21 22 10 23 12 13 24 25 26 14 15 27 28 29 16 30 31 17 32 18 33 19 34 20 35 20 36 37 1.7343 1.4174 1.4315 1.4676 1.4539 1.326 1.3286 1.5349 1.5228 1.5234 1.5284 1.0906 1.0873 1.5112 1.0952 1.3879 1.3916 1.0898 1.0907 1.0896 1.3926 1.3893 1.0883 1.0886 1.0951 1.3858 1.0806 1.0849 1.3852 1.0838 1.3874 1.0798 1.3832 1.0814 1.3865 1.0815 1.3836 1.0815 1.0835 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 2 2 5 13 3 3 3 6 6 8 5 5 5 7 7 21 2 2 2 6 6 10 5 5 12 5 5 5 24 24 25 7 7 14 3 3 3 27 27 28 8 8 16 4 4 8 10 10 17 10 10 18 12 12 19 14 14 20 15 15 20 4 4 16 1 1 17 2 3 3 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 7 5 11 11 19 6 8 9 8 9 9 7 21 22 21 22 22 6 10 23 10 23 23 12 13 13 24 25 26 25 26 26 14 15 15 27 28 29 28 29 29 16 30 30 8 31 31 17 32 32 18 33 33 19 34 34 20 35 35 20 36 36 16 37 37 17 18 18 110.8012 103.4186 108.1881 115.324 117.5979 101.9975 108.6997 112.7776 111.2077 113.0544 108.9246 101.557 110.002 114.3965 111.0461 112.8854 106.9717 104.8294 110.134 109.1784 113.2441 110.5703 108.7852 122.7377 120.4473 116.7987 109.4285 111.4137 112.3178 107.4112 107.2982 108.7704 118.5044 122.9644 118.523 109.0312 108.5379 115.2803 106.9116 108.5123 108.2536 119.3531 120.4452 120.1905 124.5451 115.1355 120.3194 121.2905 119.9972 118.7109 120.9364 120.4959 118.5656 118.7216 120.9868 120.2904 118.9834 120.2749 120.7417 119.3739 119.9786 120.6475 122.9345 116.5647 120.4955 119.5103 119.6113 120.878 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 7 7 3 3 3 2 2 2 11 11 11 2 2 2 5 5 5 19 19 13 13 3 3 3 8 8 8 9 9 9 3 3 6 6 9 9 3 3 3 6 6 6 8 8 8 5 5 5 21 21 21 22 22 22 2 2 6 6 23 23 5 5 13 13 5 5 12 12 7 7 15 15 7 7 14 14 8 8 30 30 10 10 32 32 10 10 33 33 12 12 34 34 14 14 35 35 15 15 36 36 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 3 3 7 7 7 5 5 5 5 5 5 11 11 11 11 11 11 13 13 19 19 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 5 11 6 10 23 6 8 9 6 8 9 27 28 29 27 28 29 8 31 16 37 7 21 22 7 21 22 7 21 22 12 13 12 13 12 13 24 25 26 24 25 26 24 25 26 2 10 23 2 10 23 2 10 23 14 15 14 15 14 15 16 30 16 30 4 31 4 31 17 32 17 32 18 33 18 33 19 34 19 34 20 35 20 35 20 36 20 36 4 37 4 37 1 18 1 18 1 17 1 17 -29.2623 93.5066 4.6311 126.764 -113.8526 40.9719 -76.5681 162.5356 -76.9269 165.5331 44.6369 173.2045 57.0863 -64.4961 -71.5998 172.2821 50.6997 -0.1104 179.9108 -1.6403 179.1936 -37.5204 80.1585 -159.4312 78.2037 -164.1174 -43.7072 -158.8929 -41.2141 79.1962 -21.9814 159.5379 -133.4957 48.0236 101.2578 -77.2228 176.5993 57.9695 -64.3479 -68.3305 173.0397 50.7223 55.8314 -62.7984 174.8842 20.5205 -99.5623 138.0582 -96.401 143.5162 21.1367 143.4724 23.3897 -98.9898 174.478 -6.5791 -68.5117 110.4312 54.8556 -126.2015 179.4107 0.6258 -2.0567 179.1584 -179.4856 0.4921 1.9462 -178.0761 177.7775 -1.7857 -1.213 179.2237 -177.5751 1.8882 1.3676 -179.1691 0.5088 -179.0891 179.2968 -0.3011 0.2601 -179.693 179.8288 -0.1243 -0.5727 179.4161 179.9539 -0.0573 1.4445 -179.4212 -178.9548 0.1795 -179.6509 0.5693 0.3019 -179.4778 179.8043 -0.4162 -0.1844 179.5951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 570 A 550 A 873 570 1716.8522139499 37 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= 550 RedAO= T EigKep= 1.00D-06 NBF= 550 NBsUse= 549 1.00D-06 EigRej= 8.35D-07 NBFU= 549 Berny optimization. local minimum Step number 13 out of a maximum of 217 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00008 0.00116 0.00473 0.00906 0.00992 0.01394 0.01577 0.01708 0.02208 0.02225 0.02257 0.02267 0.02273 0.02280 0.02281 0.02289 0.02297 0.02302 0.02333 0.02355 0.02419 0.02496 0.02594 0.03873 0.04066 0.04941 0.05168 0.05476 0.05567 0.05848 0.05954 0.06821 0.07152 0.07811 0.07941 0.08145 0.09082 0.09424 0.12243 0.15083 0.15735 0.15905 0.15976 0.15998 0.16000 0.16000 0.16000 0.16001 0.16011 0.16049 0.16050 0.16095 0.16310 0.17092 0.17884 0.19939 0.20850 0.21977 0.22031 0.23014 0.23279 0.23643 0.24700 0.24785 0.25071 0.26840 0.28213 0.28888 0.30004 0.30344 0.30970 0.33603 0.34213 0.34361 0.34730 0.34766 0.34794 0.34935 0.34999 0.35082 0.35433 0.35493 0.35586 0.35600 0.35791 0.35808 0.35835 0.35867 0.36080 0.36469 0.38549 0.40407 0.42035 0.43373 0.43851 0.44313 0.46313 0.47342 0.47611 0.47983 0.48295 0.50137 0.52220 0.59301 0.64377 -9.89607957e-05 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 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 D93 D94 D95 D96 D97 D98 D99 D100 3.34482 2.74831 2.75877 2.81026 2.77394 2.53123 2.53619 2.92550 2.90184 2.89588 2.90975 2.06009 2.05440 2.86478 2.06600 2.63345 2.64347 2.06238 2.06503 2.06121 2.64526 2.63683 2.06031 2.05951 2.07120 2.63094 2.04289 2.04987 2.63013 2.05025 2.63669 2.04210 2.62522 2.04753 2.63041 2.04586 2.62452 2.04606 2.05031 1.92091 1.79192 1.87408 2.01545 2.04760 1.79207 1.89814 1.95676 1.94242 1.96751 1.90432 1.79631 1.91241 1.98019 1.92866 1.96071 1.88484 1.83046 1.92070 1.88896 1.99203 1.92772 1.90080 2.14872 2.09350 2.04078 1.90397 1.93225 1.94819 1.88732 1.88455 1.90595 2.06508 2.14457 2.07314 1.89617 1.87588 1.99438 1.88510 1.90801 1.90130 2.08457 2.09479 2.10362 2.17318 2.01510 2.09491 2.11454 2.08993 2.07868 2.10994 2.09435 2.07887 2.07503 2.11042 2.09771 2.07182 2.10624 2.10512 2.07666 2.10155 2.10496 2.14505 2.03356 2.10457 2.08025 2.08279 2.12014 -0.56721 1.56492 0.17516 2.32510 -1.88280 0.71274 -1.34674 2.82911 -1.32056 2.90314 0.79581 3.01579 0.98013 -1.13192 -1.28107 2.96645 0.85440 -0.00228 3.13933 -0.01096 3.13266 -0.60676 1.44539 -2.72987 1.42117 -2.80986 -0.70194 -2.71576 -0.66361 1.44431 -0.26568 2.89694 -2.22746 0.93516 1.87365 -1.24691 3.07902 1.00419 -1.12300 -1.19210 3.01624 0.88906 0.97527 -1.09957 3.05643 0.27038 -1.83294 2.30181 -1.77027 2.40960 0.26116 2.40664 0.30332 -1.84512 2.93629 -0.23575 -1.29472 1.81643 0.86826 -2.30378 -3.13708 0.02600 -0.01592 -3.13602 3.13747 -0.00414 0.01563 -3.12597 3.09638 -0.03625 -0.01604 3.13451 -3.09833 0.03430 0.01269 -3.13786 0.00419 -3.12926 3.12418 -0.00927 0.00701 -3.13494 3.13970 -0.00225 -0.00047 3.13612 -3.13318 0.00341 0.01002 -3.13368 -3.13966 -0.00017 -3.13888 0.00569 0.00307 -3.13554 3.13565 -0.00893 -0.00094 3.13767 0.00001 -0.00027 0.00007 0.00012 0.00005 0.00007 -0.00001 -0.00005 0.00005 -0.00000 -0.00001 -0.00001 -0.00003 -0.00003 -0.00003 0.00006 -0.00011 0.00001 -0.00001 0.00001 -0.00006 0.00005 -0.00001 -0.00001 0.00000 -0.00002 -0.00003 -0.00002 -0.00002 -0.00001 -0.00005 -0.00000 -0.00006 -0.00001 -0.00006 -0.00001 -0.00003 -0.00001 -0.00001 -0.00001 0.00003 0.00006 -0.00012 -0.00001 -0.00005 0.00000 0.00003 0.00004 0.00001 -0.00003 -0.00003 0.00001 0.00002 0.00002 -0.00004 0.00001 0.00000 0.00005 -0.00006 -0.00010 0.00003 0.00007 -0.00011 0.00013 -0.00002 -0.00007 -0.00000 0.00002 0.00002 0.00004 -0.00000 0.00005 -0.00006 0.00001 -0.00002 0.00001 -0.00004 0.00002 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00006 0.00005 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00001 -0.00002 0.00002 -0.00000 0.00000 -0.00001 0.00001 -0.00002 -0.00001 0.00003 -0.00003 -0.00013 0.00000 -0.00008 -0.00000 0.00006 0.00004 0.00006 0.00003 0.00001 0.00003 0.00002 -0.00000 0.00001 0.00003 0.00001 0.00002 -0.00000 -0.00002 -0.00001 -0.00002 -0.00002 -0.00000 0.00003 -0.00002 -0.00001 0.00003 -0.00003 -0.00001 0.00002 -0.00003 -0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00000 0.00002 0.00001 -0.00003 -0.00001 -0.00002 0.00000 0.00002 0.00002 0.00005 0.00004 -0.00000 0.00004 0.00003 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-0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00005 0.00005 0.00005 0.00005 0.00005 0.00005 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 3.34481 2.74831 2.75877 2.81026 2.77393 2.53123 2.53619 2.92550 2.90184 2.89588 2.90975 2.06009 2.05440 2.86478 2.06600 2.63345 2.64348 2.06238 2.06503 2.06121 2.64526 2.63683 2.06032 2.05951 2.07121 2.63094 2.04289 2.04987 2.63013 2.05025 2.63669 2.04210 2.62523 2.04754 2.63041 2.04586 2.62452 2.04606 2.05031 1.92091 1.79192 1.87408 2.01545 2.04760 1.79207 1.89814 1.95676 1.94243 1.96751 1.90432 1.79630 1.91241 1.98019 1.92865 1.96072 1.88484 1.83046 1.92070 1.88897 1.99203 1.92772 1.90080 2.14872 2.09350 2.04078 1.90397 1.93225 1.94819 1.88732 1.88455 1.90595 2.06508 2.14457 2.07314 1.89617 1.87588 1.99438 1.88510 1.90801 1.90130 2.08457 2.09479 2.10362 2.17317 2.01510 2.09491 2.11454 2.08993 2.07868 2.10994 2.09435 2.07887 2.07503 2.11042 2.09771 2.07182 2.10624 2.10512 2.07667 2.10155 2.10496 2.14506 2.03356 2.10457 2.08025 2.08279 2.12014 -0.56720 1.56492 0.17514 2.32508 -1.88281 0.71274 -1.34674 2.82911 -1.32056 2.90314 0.79580 3.01579 0.98013 -1.13192 -1.28106 2.96645 0.85440 -0.00228 3.13933 -0.01096 3.13266 -0.60677 1.44538 -2.72988 1.42117 -2.80987 -0.70195 -2.71577 -0.66362 1.44430 -0.26570 2.89693 -2.22748 0.93515 1.87363 -1.24693 3.07903 1.00419 -1.12299 -1.19210 3.01624 0.88906 0.97527 -1.09957 3.05644 0.27039 -1.83293 2.30182 -1.77025 2.40961 0.26118 2.40666 0.30334 -1.84510 2.93634 -0.23569 -1.29467 1.81648 0.86831 -2.30372 -3.13707 0.02601 -0.01592 -3.13602 3.13746 -0.00414 0.01563 -3.12597 3.09638 -0.03625 -0.01604 3.13451 -3.09833 0.03430 0.01269 -3.13786 0.00418 -3.12926 3.12418 -0.00927 0.00701 -3.13494 3.13970 -0.00225 -0.00048 3.13612 -3.13318 0.00341 0.01002 -3.13368 -3.13966 -0.00017 -3.13888 0.00570 0.00307 -3.13554 3.13565 -0.00893 -0.00094 3.13767 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000265 0.000040 0.000191 0.000037 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.958349e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 2 3 3 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 11 11 11 12 12 13 14 14 15 15 16 16 17 17 18 18 19 20 3 7 5 11 13 19 6 8 9 7 21 22 10 23 12 13 24 25 26 14 15 27 28 29 16 30 31 17 32 18 33 19 34 20 35 20 36 37 1.77 1.4543 1.4599 1.4871 1.4679 1.3395 1.3421 1.5481 1.5356 1.5324 1.5398 1.0902 1.0871 1.516 1.0933 1.3936 1.3989 1.0914 1.0928 1.0907 1.3998 1.3954 1.0903 1.0898 1.096 1.3922 1.0811 1.0847 1.3918 1.0849 1.3953 1.0806 1.3892 1.0835 1.392 1.0826 1.3888 1.0827 1.085 -DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 3 2 2 5 13 3 3 3 6 6 8 5 5 5 7 7 21 2 2 2 6 6 10 5 5 12 5 5 5 24 24 25 7 7 14 3 3 3 27 27 28 8 8 16 4 4 8 10 10 17 10 10 18 12 12 19 14 14 20 15 15 20 4 4 16 1 1 17 2 3 3 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 7 5 11 11 19 6 8 9 8 9 9 7 21 22 21 22 22 6 10 23 10 23 23 12 13 13 24 25 26 25 26 26 14 15 15 27 28 29 28 29 29 16 30 30 8 31 31 17 32 32 18 33 33 19 34 34 20 35 35 20 36 36 16 37 37 17 18 18 110.0598 102.6692 107.3769 115.4769 117.3189 102.678 108.7553 112.1143 111.2927 112.7302 109.1094 102.9208 109.5733 113.4563 110.5039 112.3406 107.9936 104.8776 110.0482 108.2296 114.1351 110.4504 108.9078 123.1127 119.9488 116.9283 109.0897 110.71 111.6231 108.1352 107.9768 109.203 118.3202 122.8751 118.7823 108.6425 107.4802 114.2698 108.008 109.3207 108.9367 119.4371 120.0225 120.5288 124.5138 115.4568 120.0295 121.1544 119.7442 119.0995 120.8906 119.9972 119.1102 118.8904 120.9181 120.1899 118.7066 120.6789 120.6146 118.9841 120.41 120.6053 122.9026 116.5144 120.5829 119.1896 119.3349 121.4752 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 7 7 3 3 3 2 2 2 11 11 11 2 2 2 5 5 5 19 19 13 13 3 3 3 8 8 8 9 9 9 3 3 6 6 9 9 3 3 3 6 6 6 8 8 8 5 5 5 21 21 21 22 22 22 2 2 6 6 23 23 5 5 13 13 5 5 12 12 7 7 15 15 7 7 14 14 8 8 30 30 10 10 32 32 10 10 33 33 12 12 34 34 14 14 35 35 15 15 36 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 3 3 7 7 7 5 5 5 5 5 5 11 11 11 11 11 11 13 13 19 19 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 5 11 6 10 23 6 8 9 6 8 9 27 28 29 27 28 29 8 31 16 37 7 21 22 7 21 22 7 21 22 12 13 12 13 12 13 24 25 26 24 25 26 24 25 26 2 10 23 2 10 23 2 10 23 14 15 14 15 14 15 16 30 16 30 4 31 4 31 17 32 17 32 18 33 18 33 19 34 19 34 20 35 20 35 20 36 20 36 4 37 4 37 1 18 1 18 1 17 1 -32.4987 89.6631 10.0358 133.2183 -107.8762 40.837 -77.1626 162.0961 -75.6626 166.3378 45.5965 172.7923 56.1572 -64.8544 -73.3997 169.9652 48.9536 -0.1305 179.8702 -0.6278 179.4881 -34.7648 82.8147 -156.4102 81.4272 -160.9933 -40.2182 -155.6017 -38.0222 82.7529 -15.2222 165.9827 -127.6239 53.581 107.3523 -71.4428 176.4151 57.5356 -64.343 -68.3026 172.8179 50.9394 55.8788 -63.0006 175.1208 15.4916 -105.0197 131.8837 -101.4289 138.0597 14.9632 137.8905 17.3791 -105.7174 168.2368 -13.5074 -74.1821 104.0737 49.7476 -131.9966 -179.7412 1.49 -0.9121 -179.681 179.7638 -0.2369 0.8957 -179.105 177.4096 -2.0772 -0.9191 179.5941 -177.5211 1.9654 0.7271 -179.7864 0.2398 -179.2935 179.0023 -0.531 0.4015 -179.619 179.8916 -0.1289 -0.0272 179.6866 -179.5182 0.1956 0.5741 -179.5464 -179.8891 -0.0096 -179.8445 0.3262 0.1759 -179.6533 179.6595 -0.5115 -0.0537 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0458363353 PCM SMD-Coulomb. 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3.482108 4.544354 3.999802 4.022841 4.593320 0.000000 6.624727 4.452498 4.146416 2.054245 2.736468 2.844794 3.917829 2.156912 3.092156 3.986746 5.208849 3.373212 1.084747 4.412029 4.316992 3.795671 5.062375 4.982028 3.252895 5.303341 3.577194 2.186082 4.823533 2.488120 3.727958 3.903632 5.467445 6.116440 5.238515 4.284456 0.000000 4.874507 4.088718 5.022398 5.776553 4.583609 3.170814 2.686404 4.960519 5.707769 2.154887 5.588361 5.844836 4.964103 1.084946 3.390974 6.563862 2.140787 3.870799 6.497095 3.376671 3.502254 2.852211 2.572776 5.776339 6.659433 5.823203 6.499987 6.018525 5.080510 6.212497 4.649023 0.000000 4.873605 2.434834 3.419618 4.184469 3.644796 3.726075 2.779308 3.105462 5.139185 2.150002 4.690326 2.800240 3.792917 3.389329 1.080634 3.285469 3.872534 2.140469 3.933309 3.374912 4.704118 3.988111 3.617341 5.566168 5.469191 5.783710 5.486388 4.808876 5.092905 2.867470 4.485983 4.290116 0.000000 7.069776 4.960734 4.832211 3.368919 4.731031 5.750767 5.666789 3.395619 5.546571 5.426587 6.212823 2.159275 3.794529 6.553071 4.461667 1.083509 6.850951 4.870166 2.148894 6.091377 6.732941 5.872246 6.705318 5.760582 5.258421 6.550795 6.426535 6.505563 6.985235 2.498111 4.878109 7.394672 3.685808 0.000000 2.872799 5.832440 6.899460 6.211815 6.396880 5.226684 4.659231 6.239278 7.612240 3.413636 7.740413 6.878088 5.902936 2.155645 3.874560 7.146224 1.082623 3.405716 6.808620 2.155105 5.797226 4.656320 4.781766 7.523223 8.479048 7.947485 8.654832 8.102947 7.398078 7.400079 5.705818 2.471884 4.955142 7.849223 0.000000 2.872977 4.814071 5.832975 4.769674 5.760320 5.581336 4.711029 4.894234 7.195752 3.408222 7.115339 4.576869 4.960489 3.868593 2.156032 4.329272 3.406240 1.082727 4.428440 2.152284 6.593938 5.429297 5.413536 7.364765 7.579154 7.918675 7.918437 7.244343 7.404004 4.932031 5.577369 4.953519 2.469076 4.522991 4.298754 0.000000 6.420969 6.157296 6.074256 2.068453 5.365579 6.061882 6.312103 3.832935 6.019630 5.772725 7.504027 3.386397 3.260208 6.486665 4.963548 2.154257 6.494559 4.960779 1.084978 5.768825 7.073467 5.730040 7.394815 5.776117 5.970973 7.088241 7.732459 8.052724 8.028031 4.291620 4.116634 7.287672 4.686271 2.486091 7.292197 4.693165 0.000000 C16H17ClN2O 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 0 271.63699999999983 AuxInfo=1/0/N:9,11,16,12,14,15,17,18,19,6,13,10,8,20,7,5,1,4,3,2/E:(5,6)(7,8)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,18.2/rA:37ClONN2CCCC3CC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;s3;s5;s2s6;s5;s5;s7;s3;s8;s4s8;s10;s10;s12;s14;s15;s4s16;s1s17s18;s6;s6;s7;s9;s9;s9;s11;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5054841 0.2216780 0.1793907 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= 567 567 567 567 567 MxSgAt= 37 MxSgA2= 37. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1691.6878820408 37 37 37 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 -0.0442726524 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1702.3068059694 37 37 37 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 -0.0457136527 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1692.3576426753 37 37 37 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 -0.0445547960 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1693.6429147969 37 37 37 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 -0.0447138196 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1692.7628273088 37 37 37 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 -0.0446895397 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1690.7920062831 37 37 37 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 -0.0445461622 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1688.5815610538 37 37 37 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 -0.0443738928 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1687.0423767730 37 37 37 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 -0.0442557112 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1685.7103040573 37 37 37 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 -0.0441677753 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1683.8233764423 37 37 37 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 -0.0440807874 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1679.0498459223 37 37 37 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 -0.0438459652 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1685.6301590017 37 37 37 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 -0.0441802644 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 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= 550 RedAO= T EigKep= 1.12D-06 NBF= 550 NBsUse= 549 1.00D-06 EigRej= 8.82D-07 NBFU= 549 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= 567 567 567 567 567 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1264.61751917453 -1264.83373733697 -0.216218162438 -1265.07586134881 -0.242124011847 -1265.08505148893 -0.009190140122 -1265.08809374660 -0.003042257663 -1265.08834138430 -0.000247637707 -1265.08836352710 -0.000022142794 -1265.08836406673 -0.000000539634 -1265.08836420596 -0.000000139225 -1265.08836421563 -0.000000009676 -1265.08836421785 -0.000000002222 -1265.08836421810 -0.000000000242 -1265.08836421807 0.000000000027 -1265.08836421817 -0.000000000104 -1265.08836421801 0.000000000167 -1265.08836422 15 1.261017077053e+03 -6.400001072335e+03 2.157083213061e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774208351 LenY= 3773882881 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 2.33272730e+00 -1.13117327e+00 5.45060358e-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 17 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.015005603 0.003285094 0.000158360 -0.007147609 -0.007398185 -0.016726591 0.013936206 0.009895910 -0.004786120 -0.008439570 0.003608488 0.009510636 0.001271949 0.003672087 0.006996358 0.000007259 -0.002990013 0.007928176 -0.006581255 -0.008479274 0.009262002 0.000391321 0.001655315 -0.000378195 0.004633125 0.001943512 0.003908739 0.000432136 -0.002108134 -0.000691135 0.009353752 -0.004202886 -0.001277307 0.002970229 -0.000164296 -0.004387006 0.004598582 -0.006771889 0.007534548 0.001123658 -0.003175072 0.003851470 0.002608943 0.001241434 -0.004293907 -0.000073102 0.001995228 -0.004127972 -0.002172643 -0.002390571 0.004217456 -0.001759358 0.003043347 -0.004496542 -0.004582950 0.007422207 -0.006621524 0.007514477 -0.001496204 0.000172768 0.000529648 0.000080352 -0.000956939 -0.000224800 0.000360490 -0.000984441 0.000436722 0.000502758 -0.000905958 -0.001712032 0.000324359 0.000853346 0.000181597 0.000709372 -0.001910972 0.000246187 -0.001455797 -0.000374453 0.000756478 0.001541822 0.000297706 -0.001651196 -0.000338598 -0.001623856 -0.001831214 -0.000668588 0.001236345 0.000346912 -0.000889050 -0.000004009 0.000683569 -0.000603484 -0.000428672 0.000991883 -0.000309748 0.000543383 0.001415478 0.000085431 0.000301958 -0.000266630 0.000684495 -0.001294616 -0.001034556 -0.000096534 0.000524688 -0.000852502 0.000613118 -0.000520956 -0.001095091 0.000873503 -0.000506772 0.016726591 0.004359176 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1265.03060110206 -1265.09061574084 -0.060014638776 -1265.09077952591 -0.000163785068 -1265.09176112333 -0.000981597420 -1265.09187665177 -0.000115528447 -1265.09188131743 -0.000004665656 -1265.09188206463 -0.000000747195 -1265.09188209660 -0.000000031972 -1265.09188210337 -0.000000006775 -1265.09188210355 -0.000000000176 -1265.09188210366 -0.000000000113 -1265.09188210370 -0.000000000033 -1265.09188210347 0.000000000227 -1265.09188210 13 1.260453460379e+03 -6.336999887198e+03 2.125862253836e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774208351 LenY= 3773882881 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) PT96909.900S Wed Nov 24 23:09:24 2021 2.16695630e+00 -1.48741610e+00 5.76000127e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1265.0918821 4.011E-9 7.206E-5 -0.8349036,-0.3695897,1.2044933,-3.4222779,5.7485443,-12.7269846 C01 [X(C16H17Cl1N2O1)] 2.4077998 -1.0163686 0.6398261 -0.000008165 -0.000010906 0.000007759 0.000231001 0.000174613 -0.000020548 -0.000257665 -0.000256680 -0.000242255 -0.000061117 0.000065964 0.000024322 -0.000044896 0.000046984 0.000103070 0.000131273 0.000052037 0.000003032 -0.000134407 -0.000097750 0.000062790 -0.000126690 0.000032130 0.000222848 0.000060748 0.000024204 -0.000006506 -0.000006729 -0.000089535 0.000070362 0.000094017 -0.000025576 0.000056807 0.000035295 0.000043354 -0.000080357 0.000101422 -0.000146528 -0.000141766 0.000017671 0.000004754 -0.000049917 -0.000039463 0.000128067 0.000029789 -0.000014474 -0.000027433 0.000037365 -0.000009881 0.000036572 -0.000016755 0.000023430 -0.000015845 -0.000000285 0.000037235 -0.000000750 -0.000055821 0.000084495 -0.000036436 0.000019807 0.000023733 0.000017126 -0.000026554 -0.000022287 -0.000045292 -0.000048700 0.000048643 0.000045776 0.000017155 -0.000052500 0.000018764 -0.000015540 -0.000014066 -0.000004560 0.000000754 0.000018045 0.000002312 -0.000023370 -0.000018255 0.000018278 0.000019087 -0.000003601 0.000006134 0.000005840 -0.000028822 -0.000003807 -0.000009497 -0.000014678 0.000009596 0.000026503 -0.000010886 0.000071968 0.000003979 -0.000001308 -0.000016146 -0.000023627 0.000000596 0.000005691 0.000014539 -0.000007956 0.000016810 0.000020928 0.000001066 -0.000001265 -0.000005277 -0.000008037 -0.000016136 0.000010150 -0.000022785 -0.000026489 0.000009888 271.63699999999983 AuxInfo=1/0/N:9,11,16,12,14,15,17,18,19,6,13,10,8,20,7,5,1,4,3,2/E:(5,6)(7,8)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,18.2/rA:37ClONN2CCCC3CC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;s3;s5;s2s6;s5;s5;s7;s3;s8;s4s8;s10;s10;s12;s14;s15;s4s16;s1s17s18;s6;s6;s7;s9;s9;s9;s11;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-BELVIS20 PAULAPLA Optimization pyrisoxazole_RS CONF7 water EM64L-G16RevC.01 105 C1[X(C16H17ClN2O)] 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 0 271.63699999999983 AuxInfo=1/0/N:9,11,16,12,14,15,17,18,19,6,13,10,8,20,7,5,1,4,3,2/E:(5,6)(7,8)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,18.2/rA:37ClONN2CCCC3CC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;s3;s5;s2s6;s5;s5;s7;s3;s8;s4s8;s10;s10;s12;s14;s15;s4s16;s1s17s18;s6;s6;s7;s9;s9;s9;s11;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization pyrisoxazole_RS CONF7 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 35 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 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 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/paulapla/almacen/ADAMA/censo_results/pyrisoxazole_RS/water/CONF7/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 1 2 2 3 3 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 11 11 11 12 12 13 14 14 15 15 16 16 17 17 18 18 19 20 3 7 5 11 13 19 6 8 9 7 21 22 10 23 12 13 24 25 26 14 15 27 28 29 16 30 31 17 32 18 33 19 34 20 35 20 36 37 1.77 1.4543 1.4599 1.4871 1.4679 1.3395 1.3421 1.5481 1.5356 1.5324 1.5398 1.0902 1.0871 1.516 1.0933 1.3936 1.3989 1.0914 1.0928 1.0907 1.3998 1.3954 1.0903 1.0898 1.096 1.3922 1.0811 1.0847 1.3918 1.0849 1.3953 1.0806 1.3892 1.0835 1.392 1.0826 1.3888 1.0827 1.085 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 2 2 5 13 3 3 3 6 6 8 5 5 5 7 7 21 2 2 2 6 6 10 5 5 12 5 5 5 24 24 25 7 7 14 3 3 3 27 27 28 8 8 16 4 4 8 10 10 17 10 10 18 12 12 19 14 14 20 15 15 20 4 4 16 1 1 17 2 3 3 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 7 5 11 11 19 6 8 9 8 9 9 7 21 22 21 22 22 6 10 23 10 23 23 12 13 13 24 25 26 25 26 26 14 15 15 27 28 29 28 29 29 16 30 30 8 31 31 17 32 32 18 33 33 19 34 34 20 35 35 20 36 36 16 37 37 17 18 18 110.0598 102.6692 107.3769 115.4769 117.3189 102.678 108.7553 112.1143 111.2927 112.7302 109.1094 102.9208 109.5733 113.4563 110.5039 112.3406 107.9936 104.8776 110.0482 108.2296 114.1351 110.4504 108.9078 123.1127 119.9488 116.9283 109.0897 110.71 111.6231 108.1352 107.9768 109.203 118.3202 122.8751 118.7823 108.6425 107.4802 114.2698 108.008 109.3207 108.9367 119.4371 120.0225 120.5288 124.5138 115.4568 120.0295 121.1544 119.7442 119.0995 120.8906 119.9972 119.1102 118.8904 120.9181 120.1899 118.7066 120.6789 120.6146 118.9841 120.41 120.6053 122.9026 116.5144 120.5829 119.1896 119.3349 121.4752 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 7 7 3 3 3 2 2 2 11 11 11 2 2 2 5 5 5 19 19 13 13 3 3 3 8 8 8 9 9 9 3 3 6 6 9 9 3 3 3 6 6 6 8 8 8 5 5 5 21 21 21 22 22 22 2 2 6 6 23 23 5 5 13 13 5 5 12 12 7 7 15 15 7 7 14 14 8 8 30 30 10 10 32 32 10 10 33 33 12 12 34 34 14 14 35 35 15 15 36 36 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 3 3 7 7 7 5 5 5 5 5 5 11 11 11 11 11 11 13 13 19 19 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 5 11 6 10 23 6 8 9 6 8 9 27 28 29 27 28 29 8 31 16 37 7 21 22 7 21 22 7 21 22 12 13 12 13 12 13 24 25 26 24 25 26 24 25 26 2 10 23 2 10 23 2 10 23 14 15 14 15 14 15 16 30 16 30 4 31 4 31 17 32 17 32 18 33 18 33 19 34 19 34 20 35 20 35 20 36 20 36 4 37 4 37 1 18 1 18 1 17 1 17 -32.4987 89.6631 10.0358 133.2183 -107.8762 40.837 -77.1626 162.0961 -75.6626 166.3378 45.5965 172.7923 56.1572 -64.8544 -73.3997 169.9652 48.9536 -0.1305 179.8702 -0.6278 179.4881 -34.7648 82.8147 -156.4102 81.4272 -160.9933 -40.2182 -155.6017 -38.0222 82.7529 -15.2222 165.9827 -127.6239 53.581 107.3523 -71.4428 176.4151 57.5356 -64.343 -68.3026 172.8179 50.9394 55.8788 -63.0006 175.1208 15.4916 -105.0197 131.8837 -101.4289 138.0597 14.9632 137.8905 17.3791 -105.7174 168.2368 -13.5074 -74.1821 104.0737 49.7476 -131.9966 -179.7412 1.49 -0.9121 -179.681 179.7638 -0.2369 0.8957 -179.105 177.4096 -2.0772 -0.9191 179.5941 -177.5211 1.9654 0.7271 -179.7864 0.2398 -179.2935 179.0023 -0.531 0.4015 -179.619 179.8916 -0.1289 -0.0272 179.6866 -179.5182 0.1956 0.5741 -179.5464 -179.8891 -0.0096 -179.8445 0.3262 0.1759 -179.6533 179.6595 -0.5115 -0.0537 179.7753 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00007 0.00179 0.00388 0.00557 0.00771 0.01385 0.01428 0.01600 0.01718 0.01725 0.01756 0.01991 0.02033 0.02248 0.02420 0.02560 0.02644 0.02770 0.02834 0.02896 0.02956 0.03498 0.03524 0.03728 0.03805 0.04060 0.04491 0.04598 0.04963 0.05369 0.05516 0.05811 0.05920 0.06118 0.07055 0.07469 0.08109 0.08504 0.10521 0.11106 0.11246 0.11373 0.11596 0.11743 0.12254 0.12459 0.12782 0.12907 0.13572 0.13897 0.14588 0.15026 0.15367 0.16178 0.16903 0.17656 0.18014 0.19063 0.19173 0.19607 0.20126 0.20802 0.20948 0.21129 0.22687 0.23086 0.23930 0.24777 0.25136 0.25967 0.27627 0.28043 0.28409 0.29537 0.29684 0.31348 0.32291 0.32893 0.33547 0.33612 0.33831 0.34024 0.34122 0.34510 0.34894 0.34961 0.35382 0.35501 0.35654 0.35904 0.36031 0.36177 0.36607 0.36891 0.37303 0.40975 0.41986 0.42185 0.43288 0.46201 0.46435 0.46926 0.48986 0.50304 0.53590 Angle between NR and scaled steps= 7.55 degrees. Angle between quadratic step and forces= 75.40 degrees. 1 2 3 4 0.08067499 0.00330357 0.00000632 0.00000000 0.00180402 0.00004109 0.00004096 0.00004096 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 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 D93 D94 D95 D96 D97 D98 D99 D100 3.34482 2.74831 2.75877 2.81026 2.77394 2.53123 2.53619 2.92550 2.90184 2.89588 2.90975 2.06009 2.05440 2.86478 2.06600 2.63345 2.64347 2.06238 2.06503 2.06121 2.64526 2.63683 2.06031 2.05951 2.07120 2.63094 2.04289 2.04987 2.63013 2.05025 2.63669 2.04210 2.62522 2.04753 2.63041 2.04586 2.62452 2.04606 2.05031 1.92091 1.79192 1.87408 2.01545 2.04760 1.79207 1.89814 1.95676 1.94242 1.96751 1.90432 1.79631 1.91241 1.98019 1.92866 1.96071 1.88484 1.83046 1.92070 1.88896 1.99203 1.92772 1.90080 2.14872 2.09350 2.04078 1.90397 1.93225 1.94819 1.88732 1.88455 1.90595 2.06508 2.14457 2.07314 1.89617 1.87588 1.99438 1.88510 1.90801 1.90130 2.08457 2.09479 2.10362 2.17318 2.01510 2.09491 2.11454 2.08993 2.07868 2.10994 2.09435 2.07887 2.07503 2.11042 2.09771 2.07182 2.10624 2.10512 2.07666 2.10155 2.10496 2.14505 2.03356 2.10457 2.08025 2.08279 2.12014 -0.56721 1.56492 0.17516 2.32510 -1.88280 0.71274 -1.34674 2.82911 -1.32056 2.90314 0.79581 3.01579 0.98013 -1.13192 -1.28107 2.96645 0.85440 -0.00228 3.13933 -0.01096 3.13266 -0.60676 1.44539 -2.72987 1.42117 -2.80986 -0.70194 -2.71576 -0.66361 1.44431 -0.26568 2.89694 -2.22746 0.93516 1.87365 -1.24691 3.07902 1.00419 -1.12300 -1.19210 3.01624 0.88906 0.97527 -1.09957 3.05643 0.27038 -1.83294 2.30181 -1.77027 2.40960 0.26116 2.40664 0.30332 -1.84512 2.93629 -0.23575 -1.29472 1.81643 0.86826 -2.30378 -3.13708 0.02600 -0.01592 -3.13602 3.13747 -0.00414 0.01563 -3.12597 3.09638 -0.03625 -0.01604 3.13451 -3.09833 0.03430 0.01269 -3.13786 0.00419 -3.12926 3.12418 -0.00927 0.00701 -3.13494 3.13970 -0.00225 -0.00047 3.13612 -3.13318 0.00341 0.01002 -3.13368 -3.13966 -0.00017 -3.13888 0.00569 0.00307 -3.13554 3.13565 -0.00893 -0.00094 3.13767 0.00001 -0.00027 0.00007 0.00012 0.00005 0.00007 -0.00001 -0.00005 0.00005 -0.00000 -0.00001 -0.00001 -0.00003 -0.00003 -0.00003 0.00006 -0.00011 0.00001 -0.00001 0.00001 -0.00006 0.00005 -0.00001 -0.00001 0.00000 -0.00002 -0.00003 -0.00002 -0.00002 -0.00001 -0.00005 -0.00000 -0.00006 -0.00001 -0.00006 -0.00001 -0.00003 -0.00001 -0.00001 -0.00001 0.00003 0.00006 -0.00012 -0.00001 -0.00005 0.00000 0.00003 0.00004 0.00001 -0.00003 -0.00003 0.00001 0.00002 0.00002 -0.00004 0.00001 0.00000 0.00005 -0.00006 -0.00010 0.00003 0.00007 -0.00011 0.00013 -0.00002 -0.00007 -0.00000 0.00002 0.00002 0.00004 -0.00000 0.00005 -0.00006 0.00001 -0.00002 0.00001 -0.00004 0.00002 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00006 0.00005 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00001 -0.00002 0.00002 -0.00000 0.00000 -0.00001 0.00001 -0.00002 -0.00001 0.00003 -0.00003 -0.00013 0.00000 -0.00008 -0.00000 0.00006 0.00004 0.00006 0.00003 0.00001 0.00003 0.00002 -0.00000 0.00001 0.00003 0.00001 0.00002 -0.00000 -0.00002 -0.00001 -0.00002 -0.00002 -0.00000 0.00003 -0.00002 -0.00001 0.00003 -0.00003 -0.00001 0.00002 -0.00003 -0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00000 0.00002 0.00001 -0.00003 -0.00001 -0.00002 0.00000 0.00002 0.00002 0.00005 0.00004 -0.00000 0.00004 0.00003 -0.00001 0.00004 0.00003 -0.00001 -0.00005 -0.00007 -0.00007 -0.00009 -0.00005 -0.00007 -0.00001 -0.00000 -0.00001 -0.00001 0.00000 0.00002 0.00001 0.00003 -0.00001 -0.00003 0.00001 -0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00001 -0.03072 -0.03246 0.04159 0.03989 0.04270 0.00638 0.00142 0.00551 0.00524 0.00029 0.00437 0.00279 0.00196 0.00173 0.00107 0.00024 0.00001 -0.00073 -0.00230 -0.00222 -0.00122 0.01841 0.01866 0.01826 0.01931 0.01956 0.01916 0.01805 0.01830 0.01790 -0.02986 -0.02184 -0.03156 -0.02354 -0.03140 -0.02337 -0.00030 0.00079 0.00016 -0.00070 0.00040 -0.00024 0.00248 0.00358 0.00294 -0.03499 -0.03332 -0.03368 -0.03589 -0.03422 -0.03458 -0.03280 -0.03113 -0.03149 -0.09450 -0.10853 -0.09644 -0.11047 -0.09767 -0.11170 0.00356 0.00402 -0.00420 -0.00375 -0.00365 -0.00201 0.00392 0.00556 -0.01405 -0.01631 -0.00061 -0.00287 0.01224 0.01471 -0.00185 0.00062 0.00161 0.00022 0.00114 -0.00025 0.00192 -0.00044 0.00417 0.00180 0.00292 0.00254 0.00047 0.00008 0.00177 0.00073 0.00315 0.00211 -0.00120 -0.00082 0.00116 0.00154 -0.00118 -0.00157 -0.00080 -0.00118 0.00019 -0.00415 0.00153 0.00143 0.00061 0.00051 -0.00035 0.00108 -0.00013 0.00045 0.00268 -0.00012 -0.00014 -0.00290 -0.00048 0.00067 -0.00059 0.00026 -0.00002 0.00004 -0.00047 0.00100 -0.00010 -0.00003 0.00003 -0.00027 0.00002 -0.00017 0.00054 0.00000 -0.00068 -0.00044 0.00019 -0.00004 -0.00042 -0.00010 0.00040 -0.00010 -0.00002 -0.00383 -0.00220 0.00277 -0.00165 0.00013 -0.00034 -0.00093 0.00089 0.00482 -0.00092 -0.00321 0.00323 -0.00030 0.00103 -0.00117 -0.00206 -0.00066 -0.00106 -0.00046 0.00216 -0.00064 -0.00143 0.00149 -0.00266 0.00262 -0.00012 -0.00154 -0.00019 0.00075 -0.00002 0.00080 0.00020 -0.00010 -0.00033 -0.00002 -0.00031 0.00024 -0.00012 0.00073 -0.00058 0.00011 0.00009 -0.00057 0.00047 -0.00007 -0.00112 0.00119 -0.00017 -0.00001 0.00019 0.00002 0.00091 -0.00091 -0.00009 0.00029 -0.00018 0.00015 -0.00013 -0.00002 0.00000 -0.00030 0.00029 -0.00002 0.00009 -0.00008 0.00011 -0.00012 0.00001 -0.03068 -0.03242 0.04154 0.03987 0.04270 0.00635 0.00142 0.00551 0.00522 0.00029 0.00437 0.00284 0.00201 0.00178 0.00102 0.00020 -0.00004 -0.00073 -0.00230 -0.00222 -0.00122 0.01846 0.01866 0.01831 0.01934 0.01954 0.01918 0.01808 0.01828 0.01792 -0.02990 -0.02188 -0.03152 -0.02350 -0.03139 -0.02337 -0.00028 0.00081 0.00018 -0.00072 0.00038 -0.00026 0.00249 0.00358 0.00295 -0.03498 -0.03333 -0.03372 -0.03584 -0.03419 -0.03458 -0.03280 -0.03115 -0.03153 -0.09443 -0.10845 -0.09651 -0.11053 -0.09768 -0.11171 0.00355 0.00401 -0.00420 -0.00375 -0.00366 -0.00202 0.00392 0.00556 -0.01405 -0.01631 -0.00061 -0.00287 0.01224 0.01471 -0.00185 0.00062 0.00161 0.00022 0.00114 -0.00025 0.00192 -0.00044 0.00417 0.00180 0.00292 0.00254 0.00047 0.00008 0.00177 0.00073 0.00315 0.00211 -0.00120 -0.00082 0.00116 0.00154 -0.00118 -0.00157 -0.00080 -0.00118 3.34500 2.74416 2.76031 2.81169 2.77454 2.53174 2.53584 2.92658 2.90171 2.89633 2.91243 2.05998 2.05426 2.86188 2.06552 2.63412 2.64288 2.06264 2.06501 2.06126 2.64479 2.63783 2.06021 2.05948 2.07124 2.63067 2.04291 2.04970 2.63066 2.05025 2.63601 2.04166 2.62541 2.04749 2.62999 2.04576 2.62492 2.04595 2.05030 1.91707 1.78971 1.87685 2.01380 2.04773 1.79173 1.89721 1.95765 1.94725 1.96660 1.90111 1.79953 1.91212 1.98122 1.92748 1.95865 1.88419 1.82939 1.92024 1.89113 1.99140 1.92630 1.90229 2.14607 2.09612 2.04066 1.90243 1.93206 1.94894 1.88730 1.88535 1.90615 2.06498 2.14425 2.07312 1.89586 1.87612 1.99427 1.88583 1.90743 1.90141 2.08466 2.09422 2.10409 2.17310 2.01398 2.09610 2.11437 2.08992 2.07887 2.10996 2.09526 2.07795 2.07493 2.11071 2.09753 2.07197 2.10611 2.10510 2.07667 2.10126 2.10525 2.14504 2.03365 2.10449 2.08036 2.08267 2.12015 -0.59789 1.53249 0.21670 2.36497 -1.84009 0.71909 -1.34532 2.83462 -1.31534 2.90343 0.80018 3.01863 0.98214 -1.13015 -1.28004 2.96665 0.85436 -0.00301 3.13703 -0.01317 3.13144 -0.58830 1.46405 -2.71157 1.44051 -2.79033 -0.68276 -2.69769 -0.64533 1.46223 -0.29558 2.87507 -2.25898 0.91166 1.84226 -1.27028 3.07874 1.00500 -1.12282 -1.19282 3.01662 0.88880 0.97776 -1.09599 3.05938 0.23540 -1.86627 2.26809 -1.80611 2.37540 0.22658 2.37385 0.27218 -1.87665 2.84186 -0.34420 -1.39123 1.70590 0.77058 -2.41548 -3.13353 0.03001 -0.02012 -3.13977 3.13381 -0.00616 0.01956 -3.12041 3.08233 -0.05257 -0.01665 3.13164 -3.08609 0.04901 0.01084 -3.13725 0.00579 -3.12904 3.12531 -0.00952 0.00893 -3.13538 -3.13932 -0.00045 0.00245 3.13866 -3.13271 0.00350 0.01179 -3.13294 -3.13651 0.00194 -3.14008 0.00488 0.00423 -3.13400 3.13447 -0.01050 -0.00173 3.13649 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000265 0.000040 0.423062 0.081533 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.706086e-05 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1685.6301590017 37 37 37 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 -0.0441802644 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 6.755421 0.000000 7.857725 1.454344 0.000000 6.187706 5.053255 4.869178 0.000000 7.487154 2.296815 1.487127 3.804969 0.000000 6.798921 2.378332 2.370386 4.317335 1.548106 0.000000 6.068848 1.459880 2.388067 4.900186 2.415276 1.539774 0.000000 6.790943 2.915479 2.457247 2.423703 1.535588 2.545816 3.108361 0.000000 8.834917 3.679860 2.505139 4.379430 1.532433 2.564823 3.779760 2.499425 0.000000 4.554671 2.438609 3.563903 4.567922 3.398789 2.564761 1.515976 3.452544 4.846857 0.000000 9.004500 2.354786 1.467903 6.209877 2.498854 3.014841 3.090180 3.799862 2.899000 4.518013 0.000000 6.920476 3.158642 2.806089 2.792432 2.576448 3.697681 3.815177 1.393561 3.507018 3.985080 4.223098 0.000000 6.419329 4.055137 3.757583 1.339468 2.541577 3.048280 3.830472 1.398866 3.151553 3.820150 5.012294 2.380023 0.000000 4.024748 3.727375 4.785322 5.178572 4.407916 3.231581 2.504213 4.497048 5.703203 1.399812 5.587228 5.198371 4.517074 0.000000 4.029184 2.796954 3.909694 4.235775 3.883358 3.546268 2.557658 3.439167 5.389273 1.395350 5.099157 3.501350 3.828662 2.405695 0.000000 6.683590 4.374979 4.190665 2.399312 3.840626 4.816909 4.902341 2.405696 4.659753 4.709388 5.614076 1.392232 2.711602 5.789084 3.926093 0.000000 2.733787 4.864619 5.961000 5.457767 5.537045 4.489756 3.799411 5.321704 6.842673 2.431551 6.884302 5.872322 5.115550 1.391804 2.791941 6.170913 0.000000 2.733207 4.189157 5.279852 4.567285 5.128370 4.725231 3.835687 4.458505 6.584365 2.427523 6.493063 4.428963 4.516750 2.785869 1.395275 4.454811 2.425936 0.000000 6.306590 5.155216 5.013384 1.342093 4.281788 5.026103 5.325075 2.748304 4.977552 4.934145 6.435904 2.395219 2.290298 5.747386 4.249107 1.389209 5.951719 4.509791 0.000000 1.770000 5.028052 6.145412 5.161183 5.818658 5.089769 4.299184 5.284856 7.208227 2.784687 7.251134 5.527302 5.096909 2.394942 2.398677 5.570936 1.391954 1.388837 5.375345 0.000000 7.660807 2.979603 2.793483 5.260419 2.171602 1.090155 2.176067 3.462182 2.653802 3.393716 2.889266 4.621570 3.951183 3.855732 4.513860 5.807175 5.183080 5.695873 6.029830 5.953421 0.000000 6.300217 3.244345 3.327916 3.845564 2.217738 1.087144 2.196672 2.703029 3.042511 2.624792 4.083004 3.976978 2.666683 2.930327 3.596984 4.862882 4.024675 4.539261 4.767685 4.694688 1.761402 0.000000 6.507074 2.079685 3.018082 5.956431 3.245537 2.177733 1.093282 4.155105 4.421690 2.137191 3.247789 4.859181 4.858945 2.713656 3.312046 5.976667 4.062609 4.487924 6.415555 4.767089 2.318961 2.840908 0.000000 8.772132 4.433864 3.434623 3.977126 2.152524 2.863819 4.272387 2.685543 1.091363 5.129678 3.940371 3.857325 2.815769 5.803946 5.686139 4.787753 6.838782 6.741756 4.798764 7.238058 2.991832 2.946012 4.958986 0.000000 9.461890 4.109290 2.752293 4.600774 2.174140 3.509314 4.529369 2.769040 1.092766 5.564365 3.135509 3.402248 3.551217 6.553514 5.901407 4.499092 7.647779 7.095544 4.971602 7.866298 3.669815 4.024225 5.217163 1.768512 0.000000 9.441259 3.961668 2.817380 5.394243 2.184027 2.766967 3.972096 3.464785 1.090747 5.235064 2.648744 4.465083 4.119586 5.996317 5.972144 5.687870 7.240661 7.223671 6.037888 7.762105 2.409902 3.370685 4.360138 1.765104 1.779876 0.000000 9.882268 3.302229 2.089644 6.458216 2.847730 3.666397 4.043239 4.093530 2.692481 5.447564 1.090272 4.484799 5.278821 6.515894 5.966526 5.849335 7.802224 7.348215 6.674852 8.143853 3.463156 4.659185 4.271958 3.766307 2.638761 2.348920 0.000000 9.245320 2.524118 2.074506 6.942021 3.400053 3.834992 3.504291 4.530110 3.950191 4.840496 1.089844 4.699387 5.820394 5.959845 5.303867 6.052751 7.220108 6.685670 7.016235 7.511824 3.760245 4.917371 3.506484 5.002026 4.069298 3.725200 1.763840 0.000000 8.987736 2.698461 2.163014 6.533857 2.753691 2.726955 2.919805 4.224730 3.072915 4.434154 1.096034 4.907493 5.254659 5.282945 5.285811 6.285377 6.648175 6.652382 6.947153 7.218118 2.249036 3.770433 2.797135 3.977816 3.602943 2.540671 1.783454 1.778859 0.000000 7.459866 2.849505 2.438380 3.873430 2.795496 3.992881 3.879992 2.149005 3.726403 4.252005 3.745528 1.081052 3.370574 5.587249 3.764763 2.153149 6.355285 4.818716 3.381843 6.011587 4.808623 4.516940 4.813739 4.332677 3.482108 4.544354 3.999802 4.022841 4.593320 0.000000 6.624727 4.452498 4.146416 2.054245 2.736468 2.844794 3.917829 2.156912 3.092156 3.986746 5.208849 3.373212 1.084747 4.412029 4.316992 3.795671 5.062375 4.982028 3.252895 5.303341 3.577194 2.186082 4.823533 2.488120 3.727958 3.903632 5.467445 6.116440 5.238515 4.284456 0.000000 4.874507 4.088718 5.022398 5.776553 4.583609 3.170814 2.686404 4.960519 5.707769 2.154887 5.588361 5.844836 4.964103 1.084946 3.390974 6.563862 2.140787 3.870799 6.497095 3.376671 3.502254 2.852211 2.572776 5.776339 6.659433 5.823203 6.499987 6.018525 5.080510 6.212497 4.649023 0.000000 4.873605 2.434834 3.419618 4.184469 3.644796 3.726075 2.779308 3.105462 5.139185 2.150002 4.690326 2.800240 3.792917 3.389329 1.080634 3.285469 3.872534 2.140469 3.933309 3.374912 4.704118 3.988111 3.617341 5.566168 5.469191 5.783710 5.486388 4.808876 5.092905 2.867470 4.485983 4.290116 0.000000 7.069776 4.960734 4.832211 3.368919 4.731031 5.750767 5.666789 3.395619 5.546571 5.426587 6.212823 2.159275 3.794529 6.553071 4.461667 1.083509 6.850951 4.870166 2.148894 6.091377 6.732941 5.872246 6.705318 5.760582 5.258421 6.550795 6.426535 6.505563 6.985235 2.498111 4.878109 7.394672 3.685808 0.000000 2.872799 5.832440 6.899460 6.211815 6.396880 5.226684 4.659231 6.239278 7.612240 3.413636 7.740413 6.878088 5.902936 2.155645 3.874560 7.146224 1.082623 3.405716 6.808620 2.155105 5.797226 4.656320 4.781766 7.523223 8.479048 7.947485 8.654832 8.102947 7.398078 7.400079 5.705818 2.471884 4.955142 7.849223 0.000000 2.872977 4.814071 5.832975 4.769674 5.760320 5.581336 4.711029 4.894234 7.195752 3.408222 7.115339 4.576869 4.960489 3.868593 2.156032 4.329272 3.406240 1.082727 4.428440 2.152284 6.593938 5.429297 5.413536 7.364765 7.579154 7.918675 7.918437 7.244343 7.404004 4.932031 5.577369 4.953519 2.469076 4.522991 4.298754 0.000000 6.420969 6.157296 6.074256 2.068453 5.365579 6.061882 6.312103 3.832935 6.019630 5.772725 7.504027 3.386397 3.260208 6.486665 4.963548 2.154257 6.494559 4.960779 1.084978 5.768825 7.073467 5.730040 7.394815 5.776117 5.970973 7.088241 7.732459 8.052724 8.028031 4.291620 4.116634 7.287672 4.686271 2.486091 7.292197 4.693165 0.000000 C16H17ClN2O 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 0 271.63699999999983 AuxInfo=1/0/N:9,11,16,12,14,15,17,18,19,6,13,10,8,20,7,5,1,4,3,2/E:(5,6)(7,8)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,18.2/rA:37ClONN2CCCC3CC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;s3;s5;s2s6;s5;s5;s7;s3;s8;s4s8;s10;s10;s12;s14;s15;s4s16;s1s17s18;s6;s6;s7;s9;s9;s9;s11;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5054841 0.2216780 0.1793907 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= 550 RedAO= T EigKep= 1.12D-06 NBF= 550 NBsUse= 549 1.00D-06 EigRej= 8.82D-07 NBFU= 549 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= 567 567 567 567 567 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1265.09188210348 -1265.09188210 1 1.260453459733e+03 -6.336999887020e+03 2.125862254304e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774208351 LenY= 3773882881 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 11426 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 3774873600 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= 850000000 NMat= 111 IRICut= 277 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 3.59D-14 1.00D-09 XBig12= 2.24D+02 4.25D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 3.59D-14 1.00D-09 XBig12= 3.37D+01 8.92D-01. 111 vectors produced by pass 2 Test12= 3.59D-14 1.00D-09 XBig12= 2.49D-01 3.62D-02. 111 vectors produced by pass 3 Test12= 3.59D-14 1.00D-09 XBig12= 1.00D-03 3.07D-03. 111 vectors produced by pass 4 Test12= 3.59D-14 1.00D-09 XBig12= 3.03D-06 2.37D-04. 104 vectors produced by pass 5 Test12= 3.59D-14 1.00D-09 XBig12= 7.14D-09 1.08D-05. 37 vectors produced by pass 6 Test12= 3.59D-14 1.00D-09 XBig12= 1.08D-11 3.32D-07. 3 vectors produced by pass 7 Test12= 3.59D-14 1.00D-09 XBig12= 1.30D-14 1.28D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 699 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 306.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 334.434 -46.093 296.415 -14.250 -34.962 289.881 340.491 -48.997 308.031 -19.678 -40.311 317.774 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT79800.900S Thu Nov 25 00:32:40 2021 2.16695632e+00 -1.48741592e+00 5.76000207e-01 3.34433978e+02 -4.60934421e+01 2.96414968e+02 -1.42504608e+01 -3.49616189e+01 2.89880947e+02 -5.4960 -0.0018 -0.0008 0.0007 2.8417 5.7126 10.7962 25.7970 59.4253 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 6.5642 25.3454 59.3798 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0.000016810 0.000020926 0.000001062 -0.000001268 -0.000005274 -0.000008038 -0.000016137 0.000010152 -0.000022786 -0.000026487 0.000009886 271.63699999999983 AuxInfo=1/0/N:9,11,16,12,14,15,17,18,19,6,13,10,8,20,7,5,1,4,3,2/E:(5,6)(7,8)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,18.2/rA:37ClONN2CCCC3CC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;s3;s5;s2s6;s5;s5;s7;s3;s8;s4s8;s10;s10;s12;s14;s15;s4s16;s1s17s18;s6;s6;s7;s9;s9;s9;s11;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 25-Nov-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 105 C1[X(C16H17ClN2O)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 271.63699999999983 AuxInfo=1/0/N:9,11,16,12,14,15,17,18,19,6,13,10,8,20,7,5,1,4,3,2/E:(5,6)(7,8)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,18.2/rA:37ClONN2CCCC3CC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;s3;s5;s2s6;s5;s5;s7;s3;s8;s4s8;s10;s10;s12;s14;s15;s4s16;s1s17s18;s6;s6;s7;s9;s9;s9;s11;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/pyrisoxazole_RS/water/CONF7/o #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction pyrisoxazole_RS CONF7 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 35 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 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 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1685.6301590017 37 37 37 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 -0.0441802644 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 6.755421 0.000000 7.857725 1.454344 0.000000 6.187706 5.053255 4.869178 0.000000 7.487154 2.296815 1.487127 3.804969 0.000000 6.798921 2.378332 2.370386 4.317335 1.548106 0.000000 6.068848 1.459880 2.388067 4.900186 2.415276 1.539774 0.000000 6.790943 2.915479 2.457247 2.423703 1.535588 2.545816 3.108361 0.000000 8.834917 3.679860 2.505139 4.379430 1.532433 2.564823 3.779760 2.499425 0.000000 4.554671 2.438609 3.563903 4.567922 3.398789 2.564761 1.515976 3.452544 4.846857 0.000000 9.004500 2.354786 1.467903 6.209877 2.498854 3.014841 3.090180 3.799862 2.899000 4.518013 0.000000 6.920476 3.158642 2.806089 2.792432 2.576448 3.697681 3.815177 1.393561 3.507018 3.985080 4.223098 0.000000 6.419329 4.055137 3.757583 1.339468 2.541577 3.048280 3.830472 1.398866 3.151553 3.820150 5.012294 2.380023 0.000000 4.024748 3.727375 4.785322 5.178572 4.407916 3.231581 2.504213 4.497048 5.703203 1.399812 5.587228 5.198371 4.517074 0.000000 4.029184 2.796954 3.909694 4.235775 3.883358 3.546268 2.557658 3.439167 5.389273 1.395350 5.099157 3.501350 3.828662 2.405695 0.000000 6.683590 4.374979 4.190665 2.399312 3.840626 4.816909 4.902341 2.405696 4.659753 4.709388 5.614076 1.392232 2.711602 5.789084 3.926093 0.000000 2.733787 4.864619 5.961000 5.457767 5.537045 4.489756 3.799411 5.321704 6.842673 2.431551 6.884302 5.872322 5.115550 1.391804 2.791941 6.170913 0.000000 2.733207 4.189157 5.279852 4.567285 5.128370 4.725231 3.835687 4.458505 6.584365 2.427523 6.493063 4.428963 4.516750 2.785869 1.395275 4.454811 2.425936 0.000000 6.306590 5.155216 5.013384 1.342093 4.281788 5.026103 5.325075 2.748304 4.977552 4.934145 6.435904 2.395219 2.290298 5.747386 4.249107 1.389209 5.951719 4.509791 0.000000 1.770000 5.028052 6.145412 5.161183 5.818658 5.089769 4.299184 5.284856 7.208227 2.784687 7.251134 5.527302 5.096909 2.394942 2.398677 5.570936 1.391954 1.388837 5.375345 0.000000 7.660807 2.979603 2.793483 5.260419 2.171602 1.090155 2.176067 3.462182 2.653802 3.393716 2.889266 4.621570 3.951183 3.855732 4.513860 5.807175 5.183080 5.695873 6.029830 5.953421 0.000000 6.300217 3.244345 3.327916 3.845564 2.217738 1.087144 2.196672 2.703029 3.042511 2.624792 4.083004 3.976978 2.666683 2.930327 3.596984 4.862882 4.024675 4.539261 4.767685 4.694688 1.761402 0.000000 6.507074 2.079685 3.018082 5.956431 3.245537 2.177733 1.093282 4.155105 4.421690 2.137191 3.247789 4.859181 4.858945 2.713656 3.312046 5.976667 4.062609 4.487924 6.415555 4.767089 2.318961 2.840908 0.000000 8.772132 4.433864 3.434623 3.977126 2.152524 2.863819 4.272387 2.685543 1.091363 5.129678 3.940371 3.857325 2.815769 5.803946 5.686139 4.787753 6.838782 6.741756 4.798764 7.238058 2.991832 2.946012 4.958986 0.000000 9.461890 4.109290 2.752293 4.600774 2.174140 3.509314 4.529369 2.769040 1.092766 5.564365 3.135509 3.402248 3.551217 6.553514 5.901407 4.499092 7.647779 7.095544 4.971602 7.866298 3.669815 4.024225 5.217163 1.768512 0.000000 9.441259 3.961668 2.817380 5.394243 2.184027 2.766967 3.972096 3.464785 1.090747 5.235064 2.648744 4.465083 4.119586 5.996317 5.972144 5.687870 7.240661 7.223671 6.037888 7.762105 2.409902 3.370685 4.360138 1.765104 1.779876 0.000000 9.882268 3.302229 2.089644 6.458216 2.847730 3.666397 4.043239 4.093530 2.692481 5.447564 1.090272 4.484799 5.278821 6.515894 5.966526 5.849335 7.802224 7.348215 6.674852 8.143853 3.463156 4.659185 4.271958 3.766307 2.638761 2.348920 0.000000 9.245320 2.524118 2.074506 6.942021 3.400053 3.834992 3.504291 4.530110 3.950191 4.840496 1.089844 4.699387 5.820394 5.959845 5.303867 6.052751 7.220108 6.685670 7.016235 7.511824 3.760245 4.917371 3.506484 5.002026 4.069298 3.725200 1.763840 0.000000 8.987736 2.698461 2.163014 6.533857 2.753691 2.726955 2.919805 4.224730 3.072915 4.434154 1.096034 4.907493 5.254659 5.282945 5.285811 6.285377 6.648175 6.652382 6.947153 7.218118 2.249036 3.770433 2.797135 3.977816 3.602943 2.540671 1.783454 1.778859 0.000000 7.459866 2.849505 2.438380 3.873430 2.795496 3.992881 3.879992 2.149005 3.726403 4.252005 3.745528 1.081052 3.370574 5.587249 3.764763 2.153149 6.355285 4.818716 3.381843 6.011587 4.808623 4.516940 4.813739 4.332677 3.482108 4.544354 3.999802 4.022841 4.593320 0.000000 6.624727 4.452498 4.146416 2.054245 2.736468 2.844794 3.917829 2.156912 3.092156 3.986746 5.208849 3.373212 1.084747 4.412029 4.316992 3.795671 5.062375 4.982028 3.252895 5.303341 3.577194 2.186082 4.823533 2.488120 3.727958 3.903632 5.467445 6.116440 5.238515 4.284456 0.000000 4.874507 4.088718 5.022398 5.776553 4.583609 3.170814 2.686404 4.960519 5.707769 2.154887 5.588361 5.844836 4.964103 1.084946 3.390974 6.563862 2.140787 3.870799 6.497095 3.376671 3.502254 2.852211 2.572776 5.776339 6.659433 5.823203 6.499987 6.018525 5.080510 6.212497 4.649023 0.000000 4.873605 2.434834 3.419618 4.184469 3.644796 3.726075 2.779308 3.105462 5.139185 2.150002 4.690326 2.800240 3.792917 3.389329 1.080634 3.285469 3.872534 2.140469 3.933309 3.374912 4.704118 3.988111 3.617341 5.566168 5.469191 5.783710 5.486388 4.808876 5.092905 2.867470 4.485983 4.290116 0.000000 7.069776 4.960734 4.832211 3.368919 4.731031 5.750767 5.666789 3.395619 5.546571 5.426587 6.212823 2.159275 3.794529 6.553071 4.461667 1.083509 6.850951 4.870166 2.148894 6.091377 6.732941 5.872246 6.705318 5.760582 5.258421 6.550795 6.426535 6.505563 6.985235 2.498111 4.878109 7.394672 3.685808 0.000000 2.872799 5.832440 6.899460 6.211815 6.396880 5.226684 4.659231 6.239278 7.612240 3.413636 7.740413 6.878088 5.902936 2.155645 3.874560 7.146224 1.082623 3.405716 6.808620 2.155105 5.797226 4.656320 4.781766 7.523223 8.479048 7.947485 8.654832 8.102947 7.398078 7.400079 5.705818 2.471884 4.955142 7.849223 0.000000 2.872977 4.814071 5.832975 4.769674 5.760320 5.581336 4.711029 4.894234 7.195752 3.408222 7.115339 4.576869 4.960489 3.868593 2.156032 4.329272 3.406240 1.082727 4.428440 2.152284 6.593938 5.429297 5.413536 7.364765 7.579154 7.918675 7.918437 7.244343 7.404004 4.932031 5.577369 4.953519 2.469076 4.522991 4.298754 0.000000 6.420969 6.157296 6.074256 2.068453 5.365579 6.061882 6.312103 3.832935 6.019630 5.772725 7.504027 3.386397 3.260208 6.486665 4.963548 2.154257 6.494559 4.960779 1.084978 5.768825 7.073467 5.730040 7.394815 5.776117 5.970973 7.088241 7.732459 8.052724 8.028031 4.291620 4.116634 7.287672 4.686271 2.486091 7.292197 4.693165 0.000000 C16H17ClN2O 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 0 271.63699999999983 AuxInfo=1/0/N:9,11,16,12,14,15,17,18,19,6,13,10,8,20,7,5,1,4,3,2/E:(5,6)(7,8)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,18.2/rA:37ClONN2CCCC3CC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;s3;s5;s2s6;s5;s5;s7;s3;s8;s4s8;s10;s10;s12;s14;s15;s4s16;s1s17s18;s6;s6;s7;s9;s9;s9;s11;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5054841 0.2216780 0.1793907 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= 550 RedAO= T EigKep= 1.12D-06 NBF= 550 NBsUse= 549 1.00D-06 EigRej= 8.82D-07 NBFU= 549 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= 567 567 567 567 567 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1265.09188210360 -1265.09188210361 -0.000000000017 -1265.09188210 2 1.260453460144e+03 -6.336999887286e+03 2.125862254159e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774208351 LenY= 3773882881 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. PT1273.400S Thu Nov 25 00:34:05 2021 GINC-BELVIS20 PAULAPLA 25-Nov-2021 0 Wavefunction pyrisoxazole_RS CONF7 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1265.0918821 RMSD=2.095e-09 Dipole=2.4077998,-1.0163686,0.6398262 Quadrupole=-0.834904,-0.3695894,1.2044934,-3.4222787,5.7485449,-12.7269838 PG=C01 [X(C16H17Cl1N2O1)] 0 -4.8865874414 -0.8735938096 -0.070975692 0 1.7707848879 -1.1876684721 -1.1739086038 0 2.9209029738 -0.3770753737 -0.8061007427 0 -0.127482595 2.9001357972 1.1112219786 0 2.499254826 0.2183839061 0.4897337299 0 1.7929972902 -0.965649755 1.1939337742 0 1.1233645345 -1.7115420192 0.0251132771 0 1.5182441732 1.3661018306 0.2097462097 0 3.6887617503 0.7591995369 1.2903231432 0 -0.3762335634 -1.5073667712 -0.0626403368 0 4.0841268751 -1.270116957 -0.7418581138 0 1.3592441323 1.9415749778 -1.0494448731 0 0.7505176328 1.8982620199 1.2510084217 0 -1.1911847434 -2.1621862501 0.8682406546 0 -0.9726860651 -0.6698732061 -1.005959612 0 0.4505486572 2.9831413129 -1.2159410079 0 -2.5702884172 -1.9747343685 0.8755134632 0 -2.3538757795 -0.4724261211 -1.0169449832 0 -0.2725106491 3.4254074433 -0.1152648755 0 -3.1344609374 -1.1244978849 -0.0712408118 0 2.5369321229 -1.600327607 1.6757873432 0 1.0766220561 -0.6544031077 1.9501177768 0 1.3320586558 -2.782987198 0.0860784711 0 3.3192828236 1.2398247214 2.1978238419 0 4.2381664886 1.504652072 0.7101570474 0 4.3706154153 -0.0391883142 1.5859266282 0 4.9796256703 -0.6659461657 -0.5943734688 0 4.1686521448 -1.7675991384 -1.7078430234 0 4.0256654817 -2.030112753 0.045719785 0 1.9241319267 1.5658361327 -1.8911074127 0 0.845243251 1.497951697 2.2547286126 0 -0.7445075139 -2.8221493449 1.6044710025 0 -0.3625360563 -0.1573726765 -1.7359122858 0 0.299517946 3.4403732159 -2.1865697069 0 -3.192646557 -2.4803543084 1.6028997079 0 -2.8079849271 0.1831248801 -1.7492937816 0 -0.993178879 4.2302641462 -0.2153627849 Gaussian 16 25-Nov-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 105 C1[X(C16H17ClN2O)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 271.63699999999983 AuxInfo=1/0/N:9,11,16,12,14,15,17,18,19,6,13,10,8,20,7,5,1,4,3,2/E:(5,6)(7,8)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,18.2/rA:37ClONN2CCCC3CC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;s3;s5;s2s6;s5;s5;s7;s3;s8;s4s8;s10;s10;s12;s14;s15;s4s16;s1s17s18;s6;s6;s7;s9;s9;s9;s11;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/pyrisoxazole_RS/water/CONF7/o #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum pyrisoxazole_RS CONF7 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 35 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 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 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1685.6301590017 37 37 37 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 -0.0441802644 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 6.755421 0.000000 7.857725 1.454344 0.000000 6.187706 5.053255 4.869178 0.000000 7.487154 2.296815 1.487127 3.804969 0.000000 6.798921 2.378332 2.370386 4.317335 1.548106 0.000000 6.068848 1.459880 2.388067 4.900186 2.415276 1.539774 0.000000 6.790943 2.915479 2.457247 2.423703 1.535588 2.545816 3.108361 0.000000 8.834917 3.679860 2.505139 4.379430 1.532433 2.564823 3.779760 2.499425 0.000000 4.554671 2.438609 3.563903 4.567922 3.398789 2.564761 1.515976 3.452544 4.846857 0.000000 9.004500 2.354786 1.467903 6.209877 2.498854 3.014841 3.090180 3.799862 2.899000 4.518013 0.000000 6.920476 3.158642 2.806089 2.792432 2.576448 3.697681 3.815177 1.393561 3.507018 3.985080 4.223098 0.000000 6.419329 4.055137 3.757583 1.339468 2.541577 3.048280 3.830472 1.398866 3.151553 3.820150 5.012294 2.380023 0.000000 4.024748 3.727375 4.785322 5.178572 4.407916 3.231581 2.504213 4.497048 5.703203 1.399812 5.587228 5.198371 4.517074 0.000000 4.029184 2.796954 3.909694 4.235775 3.883358 3.546268 2.557658 3.439167 5.389273 1.395350 5.099157 3.501350 3.828662 2.405695 0.000000 6.683590 4.374979 4.190665 2.399312 3.840626 4.816909 4.902341 2.405696 4.659753 4.709388 5.614076 1.392232 2.711602 5.789084 3.926093 0.000000 2.733787 4.864619 5.961000 5.457767 5.537045 4.489756 3.799411 5.321704 6.842673 2.431551 6.884302 5.872322 5.115550 1.391804 2.791941 6.170913 0.000000 2.733207 4.189157 5.279852 4.567285 5.128370 4.725231 3.835687 4.458505 6.584365 2.427523 6.493063 4.428963 4.516750 2.785869 1.395275 4.454811 2.425936 0.000000 6.306590 5.155216 5.013384 1.342093 4.281788 5.026103 5.325075 2.748304 4.977552 4.934145 6.435904 2.395219 2.290298 5.747386 4.249107 1.389209 5.951719 4.509791 0.000000 1.770000 5.028052 6.145412 5.161183 5.818658 5.089769 4.299184 5.284856 7.208227 2.784687 7.251134 5.527302 5.096909 2.394942 2.398677 5.570936 1.391954 1.388837 5.375345 0.000000 7.660807 2.979603 2.793483 5.260419 2.171602 1.090155 2.176067 3.462182 2.653802 3.393716 2.889266 4.621570 3.951183 3.855732 4.513860 5.807175 5.183080 5.695873 6.029830 5.953421 0.000000 6.300217 3.244345 3.327916 3.845564 2.217738 1.087144 2.196672 2.703029 3.042511 2.624792 4.083004 3.976978 2.666683 2.930327 3.596984 4.862882 4.024675 4.539261 4.767685 4.694688 1.761402 0.000000 6.507074 2.079685 3.018082 5.956431 3.245537 2.177733 1.093282 4.155105 4.421690 2.137191 3.247789 4.859181 4.858945 2.713656 3.312046 5.976667 4.062609 4.487924 6.415555 4.767089 2.318961 2.840908 0.000000 8.772132 4.433864 3.434623 3.977126 2.152524 2.863819 4.272387 2.685543 1.091363 5.129678 3.940371 3.857325 2.815769 5.803946 5.686139 4.787753 6.838782 6.741756 4.798764 7.238058 2.991832 2.946012 4.958986 0.000000 9.461890 4.109290 2.752293 4.600774 2.174140 3.509314 4.529369 2.769040 1.092766 5.564365 3.135509 3.402248 3.551217 6.553514 5.901407 4.499092 7.647779 7.095544 4.971602 7.866298 3.669815 4.024225 5.217163 1.768512 0.000000 9.441259 3.961668 2.817380 5.394243 2.184027 2.766967 3.972096 3.464785 1.090747 5.235064 2.648744 4.465083 4.119586 5.996317 5.972144 5.687870 7.240661 7.223671 6.037888 7.762105 2.409902 3.370685 4.360138 1.765104 1.779876 0.000000 9.882268 3.302229 2.089644 6.458216 2.847730 3.666397 4.043239 4.093530 2.692481 5.447564 1.090272 4.484799 5.278821 6.515894 5.966526 5.849335 7.802224 7.348215 6.674852 8.143853 3.463156 4.659185 4.271958 3.766307 2.638761 2.348920 0.000000 9.245320 2.524118 2.074506 6.942021 3.400053 3.834992 3.504291 4.530110 3.950191 4.840496 1.089844 4.699387 5.820394 5.959845 5.303867 6.052751 7.220108 6.685670 7.016235 7.511824 3.760245 4.917371 3.506484 5.002026 4.069298 3.725200 1.763840 0.000000 8.987736 2.698461 2.163014 6.533857 2.753691 2.726955 2.919805 4.224730 3.072915 4.434154 1.096034 4.907493 5.254659 5.282945 5.285811 6.285377 6.648175 6.652382 6.947153 7.218118 2.249036 3.770433 2.797135 3.977816 3.602943 2.540671 1.783454 1.778859 0.000000 7.459866 2.849505 2.438380 3.873430 2.795496 3.992881 3.879992 2.149005 3.726403 4.252005 3.745528 1.081052 3.370574 5.587249 3.764763 2.153149 6.355285 4.818716 3.381843 6.011587 4.808623 4.516940 4.813739 4.332677 3.482108 4.544354 3.999802 4.022841 4.593320 0.000000 6.624727 4.452498 4.146416 2.054245 2.736468 2.844794 3.917829 2.156912 3.092156 3.986746 5.208849 3.373212 1.084747 4.412029 4.316992 3.795671 5.062375 4.982028 3.252895 5.303341 3.577194 2.186082 4.823533 2.488120 3.727958 3.903632 5.467445 6.116440 5.238515 4.284456 0.000000 4.874507 4.088718 5.022398 5.776553 4.583609 3.170814 2.686404 4.960519 5.707769 2.154887 5.588361 5.844836 4.964103 1.084946 3.390974 6.563862 2.140787 3.870799 6.497095 3.376671 3.502254 2.852211 2.572776 5.776339 6.659433 5.823203 6.499987 6.018525 5.080510 6.212497 4.649023 0.000000 4.873605 2.434834 3.419618 4.184469 3.644796 3.726075 2.779308 3.105462 5.139185 2.150002 4.690326 2.800240 3.792917 3.389329 1.080634 3.285469 3.872534 2.140469 3.933309 3.374912 4.704118 3.988111 3.617341 5.566168 5.469191 5.783710 5.486388 4.808876 5.092905 2.867470 4.485983 4.290116 0.000000 7.069776 4.960734 4.832211 3.368919 4.731031 5.750767 5.666789 3.395619 5.546571 5.426587 6.212823 2.159275 3.794529 6.553071 4.461667 1.083509 6.850951 4.870166 2.148894 6.091377 6.732941 5.872246 6.705318 5.760582 5.258421 6.550795 6.426535 6.505563 6.985235 2.498111 4.878109 7.394672 3.685808 0.000000 2.872799 5.832440 6.899460 6.211815 6.396880 5.226684 4.659231 6.239278 7.612240 3.413636 7.740413 6.878088 5.902936 2.155645 3.874560 7.146224 1.082623 3.405716 6.808620 2.155105 5.797226 4.656320 4.781766 7.523223 8.479048 7.947485 8.654832 8.102947 7.398078 7.400079 5.705818 2.471884 4.955142 7.849223 0.000000 2.872977 4.814071 5.832975 4.769674 5.760320 5.581336 4.711029 4.894234 7.195752 3.408222 7.115339 4.576869 4.960489 3.868593 2.156032 4.329272 3.406240 1.082727 4.428440 2.152284 6.593938 5.429297 5.413536 7.364765 7.579154 7.918675 7.918437 7.244343 7.404004 4.932031 5.577369 4.953519 2.469076 4.522991 4.298754 0.000000 6.420969 6.157296 6.074256 2.068453 5.365579 6.061882 6.312103 3.832935 6.019630 5.772725 7.504027 3.386397 3.260208 6.486665 4.963548 2.154257 6.494559 4.960779 1.084978 5.768825 7.073467 5.730040 7.394815 5.776117 5.970973 7.088241 7.732459 8.052724 8.028031 4.291620 4.116634 7.287672 4.686271 2.486091 7.292197 4.693165 0.000000 C16H17ClN2O 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 0 271.63699999999983 AuxInfo=1/0/N:9,11,16,12,14,15,17,18,19,6,13,10,8,20,7,5,1,4,3,2/E:(5,6)(7,8)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,18.2/rA:37ClONN2CCCC3CC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;s3;s5;s2s6;s5;s5;s7;s3;s8;s4s8;s10;s10;s12;s14;s15;s4s16;s1s17s18;s6;s6;s7;s9;s9;s9;s11;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5054841 0.2216780 0.1793907 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= 550 RedAO= T EigKep= 1.12D-06 NBF= 550 NBsUse= 549 1.00D-06 EigRej= 8.82D-07 NBFU= 549 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= 567 567 567 567 567 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1265.09188210360 -1265.09188210356 0.000000000036 -1265.09188210 2 1.260453460144e+03 -6.336999887285e+03 2.125862254159e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774208351 LenY= 3773882881 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 4.7692 259.97 0.0015 0.000 75 77 0.17096 76 77 0.68038 -1264.91661552 2 Singlet-A 5.0078 247.58 0.0064 0.000 72 77 -0.15290 73 78 -0.10832 73 79 -0.11075 75 77 0.15986 75 78 -0.17382 75 79 0.18779 76 78 0.56341 3 Singlet-A 5.0175 247.10 0.0077 0.000 72 77 0.53656 75 77 -0.36205 75 79 0.10143 76 78 0.16818 4 Singlet-A 5.0378 246.11 0.0335 0.000 72 77 0.38762 75 77 0.51335 76 77 -0.16822 5 Singlet-A 5.0823 243.95 0.0008 0.000 73 78 0.13947 73 79 0.11181 75 77 -0.14960 75 78 0.44960 75 79 -0.15848 76 78 0.31263 76 79 0.24952 76 80 0.16911 6 Singlet-A 5.2169 237.66 0.0030 0.000 75 78 -0.15418 75 80 0.13731 76 78 -0.17361 76 79 0.11261 76 80 0.62076 7 Singlet-A 5.2673 235.38 0.0081 0.000 75 78 -0.18020 75 79 0.16208 76 79 0.62831 76 80 -0.18465 8 Singlet-A 5.3378 232.27 0.0017 0.000 72 78 0.36645 72 79 0.19423 72 80 0.50919 75 79 -0.12961 75 80 -0.13136 9 Singlet-A 5.3706 230.86 0.0292 0.000 71 80 0.12494 72 78 0.11759 72 80 0.13285 74 77 0.36785 75 77 0.11237 75 78 0.22838 75 79 0.31718 75 80 0.31035 10 Singlet-A 5.4478 227.59 0.0457 0.000 71 80 0.12526 73 77 0.11210 73 78 0.11364 74 77 0.45998 75 78 -0.26963 75 79 -0.35344 PT33237.400S Thu Nov 25 01:08:50 2021 GINC-BELVIS20 PAULAPLA 25-Nov-2021 0 Electronic spectrum pyrisoxazole_RS CONF7 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1265.0918821 RMSD=2.091e-09 PG=C01 [X(C16H17Cl1N2O1)] 0 -4.8865874414 -0.8735938096 -0.070975692 0 1.7707848879 -1.1876684721 -1.1739086038 0 2.9209029738 -0.3770753737 -0.8061007427 0 -0.127482595 2.9001357972 1.1112219786 0 2.499254826 0.2183839061 0.4897337299 0 1.7929972902 -0.965649755 1.1939337742 0 1.1233645345 -1.7115420192 0.0251132771 0 1.5182441732 1.3661018306 0.2097462097 0 3.6887617503 0.7591995369 1.2903231432 0 -0.3762335634 -1.5073667712 -0.0626403368 0 4.0841268751 -1.270116957 -0.7418581138 0 1.3592441323 1.9415749778 -1.0494448731 0 0.7505176328 1.8982620199 1.2510084217 0 -1.1911847434 -2.1621862501 0.8682406546 0 -0.9726860651 -0.6698732061 -1.005959612 0 0.4505486572 2.9831413129 -1.2159410079 0 -2.5702884172 -1.9747343685 0.8755134632 0 -2.3538757795 -0.4724261211 -1.0169449832 0 -0.2725106491 3.4254074433 -0.1152648755 0 -3.1344609374 -1.1244978849 -0.0712408118 0 2.5369321229 -1.600327607 1.6757873432 0 1.0766220561 -0.6544031077 1.9501177768 0 1.3320586558 -2.782987198 0.0860784711 0 3.3192828236 1.2398247214 2.1978238419 0 4.2381664886 1.504652072 0.7101570474 0 4.3706154153 -0.0391883142 1.5859266282 0 4.9796256703 -0.6659461657 -0.5943734688 0 4.1686521448 -1.7675991384 -1.7078430234 0 4.0256654817 -2.030112753 0.045719785 0 1.9241319267 1.5658361327 -1.8911074127 0 0.845243251 1.497951697 2.2547286126 0 -0.7445075139 -2.8221493449 1.6044710025 0 -0.3625360563 -0.1573726765 -1.7359122858 0 0.299517946 3.4403732159 -2.1865697069 0 -3.192646557 -2.4803543084 1.6028997079 0 -2.8079849271 0.1831248801 -1.7492937816 0 -0.993178879 4.2302641462 -0.2153627849 Gaussian 16 25-Nov-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 105 C1[X(C16H17ClN2O)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 271.63699999999983 AuxInfo=1/0/N:9,11,16,12,14,15,17,18,19,6,13,10,8,20,7,5,1,4,3,2/E:(5,6)(7,8)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,18.2/rA:37ClONN2CCCC3CC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;s3;s5;s2s6;s5;s5;s7;s3;s8;s4s8;s10;s10;s12;s14;s15;s4s16;s1s17s18;s6;s6;s7;s9;s9;s9;s11;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/pyrisoxazole_RS/water/CONF7/o #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point pyrisoxazole_RS CONF7 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 35 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 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 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1061 A 941 A 941 1364 1061 76 76 1685.6301590017 37 37 37 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 -0.0441802644 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 6.755421 0.000000 7.857725 1.454344 0.000000 6.187706 5.053255 4.869178 0.000000 7.487154 2.296815 1.487127 3.804969 0.000000 6.798921 2.378332 2.370386 4.317335 1.548106 0.000000 6.068848 1.459880 2.388067 4.900186 2.415276 1.539774 0.000000 6.790943 2.915479 2.457247 2.423703 1.535588 2.545816 3.108361 0.000000 8.834917 3.679860 2.505139 4.379430 1.532433 2.564823 3.779760 2.499425 0.000000 4.554671 2.438609 3.563903 4.567922 3.398789 2.564761 1.515976 3.452544 4.846857 0.000000 9.004500 2.354786 1.467903 6.209877 2.498854 3.014841 3.090180 3.799862 2.899000 4.518013 0.000000 6.920476 3.158642 2.806089 2.792432 2.576448 3.697681 3.815177 1.393561 3.507018 3.985080 4.223098 0.000000 6.419329 4.055137 3.757583 1.339468 2.541577 3.048280 3.830472 1.398866 3.151553 3.820150 5.012294 2.380023 0.000000 4.024748 3.727375 4.785322 5.178572 4.407916 3.231581 2.504213 4.497048 5.703203 1.399812 5.587228 5.198371 4.517074 0.000000 4.029184 2.796954 3.909694 4.235775 3.883358 3.546268 2.557658 3.439167 5.389273 1.395350 5.099157 3.501350 3.828662 2.405695 0.000000 6.683590 4.374979 4.190665 2.399312 3.840626 4.816909 4.902341 2.405696 4.659753 4.709388 5.614076 1.392232 2.711602 5.789084 3.926093 0.000000 2.733787 4.864619 5.961000 5.457767 5.537045 4.489756 3.799411 5.321704 6.842673 2.431551 6.884302 5.872322 5.115550 1.391804 2.791941 6.170913 0.000000 2.733207 4.189157 5.279852 4.567285 5.128370 4.725231 3.835687 4.458505 6.584365 2.427523 6.493063 4.428963 4.516750 2.785869 1.395275 4.454811 2.425936 0.000000 6.306590 5.155216 5.013384 1.342093 4.281788 5.026103 5.325075 2.748304 4.977552 4.934145 6.435904 2.395219 2.290298 5.747386 4.249107 1.389209 5.951719 4.509791 0.000000 1.770000 5.028052 6.145412 5.161183 5.818658 5.089769 4.299184 5.284856 7.208227 2.784687 7.251134 5.527302 5.096909 2.394942 2.398677 5.570936 1.391954 1.388837 5.375345 0.000000 7.660807 2.979603 2.793483 5.260419 2.171602 1.090155 2.176067 3.462182 2.653802 3.393716 2.889266 4.621570 3.951183 3.855732 4.513860 5.807175 5.183080 5.695873 6.029830 5.953421 0.000000 6.300217 3.244345 3.327916 3.845564 2.217738 1.087144 2.196672 2.703029 3.042511 2.624792 4.083004 3.976978 2.666683 2.930327 3.596984 4.862882 4.024675 4.539261 4.767685 4.694688 1.761402 0.000000 6.507074 2.079685 3.018082 5.956431 3.245537 2.177733 1.093282 4.155105 4.421690 2.137191 3.247789 4.859181 4.858945 2.713656 3.312046 5.976667 4.062609 4.487924 6.415555 4.767089 2.318961 2.840908 0.000000 8.772132 4.433864 3.434623 3.977126 2.152524 2.863819 4.272387 2.685543 1.091363 5.129678 3.940371 3.857325 2.815769 5.803946 5.686139 4.787753 6.838782 6.741756 4.798764 7.238058 2.991832 2.946012 4.958986 0.000000 9.461890 4.109290 2.752293 4.600774 2.174140 3.509314 4.529369 2.769040 1.092766 5.564365 3.135509 3.402248 3.551217 6.553514 5.901407 4.499092 7.647779 7.095544 4.971602 7.866298 3.669815 4.024225 5.217163 1.768512 0.000000 9.441259 3.961668 2.817380 5.394243 2.184027 2.766967 3.972096 3.464785 1.090747 5.235064 2.648744 4.465083 4.119586 5.996317 5.972144 5.687870 7.240661 7.223671 6.037888 7.762105 2.409902 3.370685 4.360138 1.765104 1.779876 0.000000 9.882268 3.302229 2.089644 6.458216 2.847730 3.666397 4.043239 4.093530 2.692481 5.447564 1.090272 4.484799 5.278821 6.515894 5.966526 5.849335 7.802224 7.348215 6.674852 8.143853 3.463156 4.659185 4.271958 3.766307 2.638761 2.348920 0.000000 9.245320 2.524118 2.074506 6.942021 3.400053 3.834992 3.504291 4.530110 3.950191 4.840496 1.089844 4.699387 5.820394 5.959845 5.303867 6.052751 7.220108 6.685670 7.016235 7.511824 3.760245 4.917371 3.506484 5.002026 4.069298 3.725200 1.763840 0.000000 8.987736 2.698461 2.163014 6.533857 2.753691 2.726955 2.919805 4.224730 3.072915 4.434154 1.096034 4.907493 5.254659 5.282945 5.285811 6.285377 6.648175 6.652382 6.947153 7.218118 2.249036 3.770433 2.797135 3.977816 3.602943 2.540671 1.783454 1.778859 0.000000 7.459866 2.849505 2.438380 3.873430 2.795496 3.992881 3.879992 2.149005 3.726403 4.252005 3.745528 1.081052 3.370574 5.587249 3.764763 2.153149 6.355285 4.818716 3.381843 6.011587 4.808623 4.516940 4.813739 4.332677 3.482108 4.544354 3.999802 4.022841 4.593320 0.000000 6.624727 4.452498 4.146416 2.054245 2.736468 2.844794 3.917829 2.156912 3.092156 3.986746 5.208849 3.373212 1.084747 4.412029 4.316992 3.795671 5.062375 4.982028 3.252895 5.303341 3.577194 2.186082 4.823533 2.488120 3.727958 3.903632 5.467445 6.116440 5.238515 4.284456 0.000000 4.874507 4.088718 5.022398 5.776553 4.583609 3.170814 2.686404 4.960519 5.707769 2.154887 5.588361 5.844836 4.964103 1.084946 3.390974 6.563862 2.140787 3.870799 6.497095 3.376671 3.502254 2.852211 2.572776 5.776339 6.659433 5.823203 6.499987 6.018525 5.080510 6.212497 4.649023 0.000000 4.873605 2.434834 3.419618 4.184469 3.644796 3.726075 2.779308 3.105462 5.139185 2.150002 4.690326 2.800240 3.792917 3.389329 1.080634 3.285469 3.872534 2.140469 3.933309 3.374912 4.704118 3.988111 3.617341 5.566168 5.469191 5.783710 5.486388 4.808876 5.092905 2.867470 4.485983 4.290116 0.000000 7.069776 4.960734 4.832211 3.368919 4.731031 5.750767 5.666789 3.395619 5.546571 5.426587 6.212823 2.159275 3.794529 6.553071 4.461667 1.083509 6.850951 4.870166 2.148894 6.091377 6.732941 5.872246 6.705318 5.760582 5.258421 6.550795 6.426535 6.505563 6.985235 2.498111 4.878109 7.394672 3.685808 0.000000 2.872799 5.832440 6.899460 6.211815 6.396880 5.226684 4.659231 6.239278 7.612240 3.413636 7.740413 6.878088 5.902936 2.155645 3.874560 7.146224 1.082623 3.405716 6.808620 2.155105 5.797226 4.656320 4.781766 7.523223 8.479048 7.947485 8.654832 8.102947 7.398078 7.400079 5.705818 2.471884 4.955142 7.849223 0.000000 2.872977 4.814071 5.832975 4.769674 5.760320 5.581336 4.711029 4.894234 7.195752 3.408222 7.115339 4.576869 4.960489 3.868593 2.156032 4.329272 3.406240 1.082727 4.428440 2.152284 6.593938 5.429297 5.413536 7.364765 7.579154 7.918675 7.918437 7.244343 7.404004 4.932031 5.577369 4.953519 2.469076 4.522991 4.298754 0.000000 6.420969 6.157296 6.074256 2.068453 5.365579 6.061882 6.312103 3.832935 6.019630 5.772725 7.504027 3.386397 3.260208 6.486665 4.963548 2.154257 6.494559 4.960779 1.084978 5.768825 7.073467 5.730040 7.394815 5.776117 5.970973 7.088241 7.732459 8.052724 8.028031 4.291620 4.116634 7.287672 4.686271 2.486091 7.292197 4.693165 0.000000 C16H17ClN2O 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 0 271.63699999999983 AuxInfo=1/0/N:9,11,16,12,14,15,17,18,19,6,13,10,8,20,7,5,1,4,3,2/E:(5,6)(7,8)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,18.2/rA:37ClONN2CCCC3CC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;s3;s5;s2s6;s5;s5;s7;s3;s8;s4s8;s10;s10;s12;s14;s15;s4s16;s1s17s18;s6;s6;s7;s9;s9;s9;s11;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5054841 0.2216780 0.1793907 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= 941 RedAO= T EigKep= 1.06D-06 NBF= 941 NBsUse= 938 1.00D-06 EigRej= 8.47D-07 NBFU= 938 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= 1055 1055 1055 1055 1055 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1265.09656747277 -1265.14974636380 -0.053178891031 -1265.14972102528 0.000025338520 -1265.15003276530 -0.000311740022 -1265.15005541923 -0.000022653925 -1265.15005881780 -0.000003398572 -1265.15005905369 -0.000000235885 -1265.15005907203 -0.000000018343 -1265.15005907292 -0.000000000894 -1265.15005907296 -0.000000000038 -1265.15005907301 -0.000000000048 -1265.15005907 11 1.260194501327e+03 -6.337055823641e+03 2.126118972361e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3772595439 LenY= 3771468657 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. PT30735.100S Thu Nov 25 01:42:10 2021 GINC-BELVIS20 PAULAPLA 25-Nov-2021 0 Single Point pyrisoxazole_RS CONF7 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1265.1500591 RMSD=9.428e-09 Dipole=2.3841376,-1.0063422,0.597323 Quadrupole=-1.1389003,-0.2587632,1.3976634,-3.2994464,5.5630691,-12.3502124 PG=C01 [X(C16H17Cl1N2O1)] 0 -4.8865874414 -0.8735938096 -0.070975692 0 1.7707848879 -1.1876684721 -1.1739086038 0 2.9209029738 -0.3770753737 -0.8061007427 0 -0.127482595 2.9001357972 1.1112219786 0 2.499254826 0.2183839061 0.4897337299 0 1.7929972902 -0.965649755 1.1939337742 0 1.1233645345 -1.7115420192 0.0251132771 0 1.5182441732 1.3661018306 0.2097462097 0 3.6887617503 0.7591995369 1.2903231432 0 -0.3762335634 -1.5073667712 -0.0626403368 0 4.0841268751 -1.270116957 -0.7418581138 0 1.3592441323 1.9415749778 -1.0494448731 0 0.7505176328 1.8982620199 1.2510084217 0 -1.1911847434 -2.1621862501 0.8682406546 0 -0.9726860651 -0.6698732061 -1.005959612 0 0.4505486572 2.9831413129 -1.2159410079 0 -2.5702884172 -1.9747343685 0.8755134632 0 -2.3538757795 -0.4724261211 -1.0169449832 0 -0.2725106491 3.4254074433 -0.1152648755 0 -3.1344609374 -1.1244978849 -0.0712408118 0 2.5369321229 -1.600327607 1.6757873432 0 1.0766220561 -0.6544031077 1.9501177768 0 1.3320586558 -2.782987198 0.0860784711 0 3.3192828236 1.2398247214 2.1978238419 0 4.2381664886 1.504652072 0.7101570474 0 4.3706154153 -0.0391883142 1.5859266282 0 4.9796256703 -0.6659461657 -0.5943734688 0 4.1686521448 -1.7675991384 -1.7078430234 0 4.0256654817 -2.030112753 0.045719785 0 1.9241319267 1.5658361327 -1.8911074127 0 0.845243251 1.497951697 2.2547286126 0 -0.7445075139 -2.8221493449 1.6044710025 0 -0.3625360563 -0.1573726765 -1.7359122858 0 0.299517946 3.4403732159 -2.1865697069 0 -3.192646557 -2.4803543084 1.6028997079 0 -2.8079849271 0.1831248801 -1.7492937816 0 -0.993178879 4.2302641462 -0.2153627849