Gaussian 16 GINC-DUBNIO PAULAPLA Optimization pyrisoxazole_RS CONF26 gas EM64L-G16RevC.01 26-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 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-2898103/Gau-102412.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2898103/" chk=/home/paulapla/almacen/ADAMA/censo_results/pyrisoxazole_RS/gas/CONF26/opt-b #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization pyrisoxazole_RS CONF26 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 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 1.7288 1.4204 1.4077 1.4719 1.4403 1.3216 1.3265 1.5428 1.5153 1.5307 1.5469 1.0901 1.0892 1.5085 1.0939 1.3871 1.398 1.0898 1.09 1.0906 1.3904 1.3896 1.0955 1.0895 1.0891 1.3875 1.0818 1.0844 1.3858 1.0811 1.3858 1.0843 1.3832 1.0815 1.3856 1.0814 1.3848 1.0812 1.0844 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 104.9671 103.8404 107.3877 116.9598 118.0248 99.3695 107.9765 113.6778 111.8478 110.1531 113.0449 103.4133 111.5291 111.3378 112.4986 110.8669 107.2611 105.1353 113.3271 106.158 112.4733 110.9073 108.6533 123.3836 119.9277 116.6792 110.5439 110.9063 112.5229 107.2293 107.7519 107.6712 122.1734 119.2364 118.5745 114.2953 107.9965 109.2849 108.8941 108.401 107.7839 119.5562 121.0784 119.3654 124.2755 116.1544 119.5689 120.7224 120.1292 119.1464 121.3549 119.8377 118.8069 118.5235 120.9466 120.5298 119.6923 120.2329 120.0748 119.0994 120.5536 120.3452 122.9403 116.3995 120.6602 119.7348 119.711 120.5539 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 48.5275 173.0291 -29.3452 93.8763 -146.9422 -45.1171 -161.8653 71.8604 -163.1912 80.0607 -46.2136 -54.0789 -175.425 67.5811 62.0578 -59.2882 -176.2822 -0.1505 -179.7415 0.1035 -179.8603 26.0559 147.1855 -93.0415 139.8318 -99.0385 20.7345 -93.5562 27.5735 147.3465 -138.5822 42.5754 113.0876 -65.7547 -11.9379 169.2198 -50.6433 -169.4436 69.8804 59.8619 -58.9385 -179.6144 -174.1999 66.9997 -53.6762 0.9757 -122.7909 115.3019 -119.4964 116.737 -5.1702 120.3975 -3.3691 -125.2763 -27.52 153.9406 91.5642 -86.9752 -145.2582 36.2024 -178.7187 1.2345 0.1584 -179.8883 178.9377 -1.4843 0.0196 179.5975 -178.0714 1.4052 0.4773 179.9539 177.9853 -2.2806 -0.6069 179.1272 -0.2019 179.846 179.844 -0.108 -0.0709 179.9452 -179.5526 0.4635 0.3231 179.8454 -179.4136 0.1086 0.0704 -179.9673 -179.9773 -0.015 179.9959 -0.2231 -0.0202 179.7608 179.8801 0.099 0.3568 -179.4242 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1638.9559993211 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= 1.09D-06 NBF= 550 NBsUse= 548 1.00D-06 EigRej= 7.90D-07 NBFU= 548 Berny optimization. local minimum Step number 13 out of a maximum of 217 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00092 0.00296 0.00435 0.00552 0.01160 0.01403 0.01552 0.01727 0.02187 0.02229 0.02244 0.02253 0.02266 0.02267 0.02277 0.02283 0.02284 0.02285 0.02296 0.02304 0.02368 0.02443 0.02592 0.03092 0.03971 0.04411 0.04723 0.04914 0.05415 0.05568 0.05681 0.06779 0.06903 0.07381 0.07950 0.08039 0.08559 0.08776 0.11620 0.15144 0.15514 0.15547 0.15797 0.15981 0.15995 0.15999 0.16000 0.16000 0.16004 0.16011 0.16038 0.16045 0.16073 0.16390 0.16681 0.18249 0.20285 0.21311 0.21986 0.22029 0.22965 0.23207 0.23978 0.24190 0.24957 0.25222 0.25502 0.27122 0.29078 0.29247 0.31656 0.32927 0.33373 0.34188 0.34423 0.34766 0.34812 0.34853 0.34868 0.34911 0.34939 0.35127 0.35467 0.35479 0.35537 0.35757 0.35816 0.35841 0.35921 0.35970 0.36809 0.39028 0.40181 0.43161 0.43290 0.43619 0.46293 0.46845 0.47151 0.47621 0.47973 0.48635 0.51701 0.57019 0.59892 -3.49624682e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 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 3.32807 2.75421 2.71149 2.82370 2.74570 2.51946 2.52933 2.93066 2.88150 2.90696 2.94044 2.06079 2.05776 2.85967 2.06570 2.63453 2.65478 2.06198 2.06353 2.06315 2.64187 2.63660 2.07325 2.06331 2.06076 2.63447 2.04571 2.04953 2.62886 2.04652 2.63492 2.05148 2.62716 2.04794 2.63221 2.04581 2.62653 2.04557 2.05250 1.83525 1.79821 1.84950 2.04359 2.05208 1.72495 1.88551 1.97662 1.95743 1.92157 1.98216 1.81273 1.95096 1.93124 1.96177 1.92140 1.88580 1.83652 1.96312 1.84035 1.97226 1.93861 1.90805 2.15276 2.09173 2.03861 1.90994 1.93248 1.95582 1.88641 1.88947 1.88793 2.10755 2.09905 2.07609 1.97702 1.87928 1.89225 1.91599 1.89912 1.89872 2.08473 2.11282 2.08563 2.17184 2.02840 2.08290 2.10700 2.07864 2.09754 2.11243 2.09277 2.07797 2.07198 2.10955 2.10165 2.08133 2.10799 2.09386 2.07567 2.11030 2.09717 2.14711 2.02901 2.10706 2.08448 2.08489 2.11380 0.81656 2.97258 -0.43443 1.71980 -2.48526 -0.82298 -2.86265 1.20928 -2.84440 1.39910 -0.81215 -0.92132 -3.04328 1.18840 1.07166 -1.05029 -3.10179 -0.00356 -3.13512 0.00087 -3.14014 0.54201 2.66119 -1.51930 2.52594 -1.63806 0.46463 -1.53204 0.58714 2.68984 -2.40087 0.75456 1.99961 -1.12814 -0.19285 2.96258 -0.87480 -2.95239 1.22125 1.03779 -1.03980 3.13384 -3.03398 1.17162 -0.93793 -0.08229 -2.23068 1.90073 -2.19423 1.94056 -0.21121 1.98580 -0.16259 -2.31436 -0.65161 2.52397 1.42487 -1.68274 -2.68972 0.48585 -3.12661 0.01512 0.00153 -3.13992 3.13100 -0.02092 0.00236 3.13363 -3.10362 0.04341 0.00442 -3.13173 3.09861 -0.04884 -0.00960 3.12613 -0.00396 3.13979 3.13750 -0.00194 0.00388 -3.13764 3.13997 -0.00155 0.00632 3.13848 -3.12946 0.00270 0.00284 -3.13937 -3.14090 0.00008 3.14010 -0.00728 -0.00157 3.13424 3.13804 0.00223 0.00581 -3.12999 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 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0.00000 0.00001 0.00001 0.00000 -0.00002 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00003 0.00000 -0.00001 -0.00002 -0.00000 0.00003 0.00003 -0.00003 -0.00000 0.00002 -0.00005 -0.00001 0.00003 -0.00003 0.00001 -0.00002 0.00002 0.00001 0.00002 0.00000 0.00001 -0.00003 -0.00001 -0.00004 0.00003 0.00001 0.00000 -0.00001 -0.00002 0.00002 0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00009 -0.00012 0.00008 0.00011 0.00011 0.00004 0.00002 0.00007 0.00006 0.00003 0.00009 -0.00002 -0.00001 -0.00002 -0.00003 -0.00002 -0.00003 0.00002 -0.00008 -0.00001 -0.00003 0.00001 0.00003 0.00006 0.00007 0.00008 0.00011 0.00002 0.00004 0.00007 0.00013 0.00020 0.00008 0.00014 0.00009 0.00015 -0.00000 -0.00003 -0.00001 0.00003 0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00006 -0.00009 -0.00006 -0.00009 -0.00012 -0.00009 -0.00011 -0.00014 -0.00011 -0.00018 -0.00018 -0.00015 -0.00015 -0.00019 -0.00019 0.00005 0.00005 -0.00001 -0.00001 -0.00007 0.00004 -0.00001 0.00010 -0.00002 -0.00000 -0.00001 -0.00000 0.00002 0.00001 0.00002 0.00001 0.00003 0.00002 0.00003 0.00002 0.00000 -0.00000 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00002 -0.00000 0.00002 -0.00001 3.32807 2.75422 2.71151 2.82370 2.74570 2.51946 2.52933 2.93067 2.88148 2.90696 2.94044 2.06079 2.05776 2.85967 2.06570 2.63452 2.65478 2.06198 2.06352 2.06315 2.64187 2.63660 2.07325 2.06331 2.06076 2.63447 2.04572 2.04952 2.62885 2.04652 2.63492 2.05147 2.62715 2.04794 2.63221 2.04581 2.62653 2.04557 2.05250 1.83528 1.79821 1.84949 2.04357 2.05208 1.72498 1.88554 1.97659 1.95743 1.92159 1.98211 1.81272 1.95099 1.93122 1.96178 1.92138 1.88582 1.83653 1.96314 1.84036 1.97227 1.93858 1.90804 2.15272 2.09176 2.03862 1.90994 1.93247 1.95580 1.88643 1.88947 1.88793 2.10755 2.09906 2.07609 1.97702 1.87928 1.89226 1.91598 1.89912 1.89873 2.08473 2.11281 2.08564 2.17184 2.02840 2.08291 2.10700 2.07864 2.09754 2.11243 2.09277 2.07797 2.07198 2.10956 2.10165 2.08133 2.10799 2.09386 2.07567 2.11031 2.09717 2.14711 2.02901 2.10706 2.08448 2.08489 2.11380 0.81647 2.97247 -0.43434 1.71991 -2.48515 -0.82293 -2.86263 1.20936 -2.84435 1.39914 -0.81206 -0.92134 -3.04329 1.18839 1.07163 -1.05032 -3.10183 -0.00354 -3.13520 0.00086 -3.14017 0.54202 2.66122 -1.51924 2.52601 -1.63798 0.46475 -1.53202 0.58718 2.68991 -2.40074 0.75476 1.99969 -1.12800 -0.19276 2.96273 -0.87481 -2.95242 1.22124 1.03782 -1.03979 3.13386 -3.03397 1.17161 -0.93792 -0.08235 -2.23077 1.90067 -2.19432 1.94044 -0.21130 1.98570 -0.16272 -2.31447 -0.65179 2.52379 1.42472 -1.68289 -2.68991 0.48566 -3.12657 0.01517 0.00152 -3.13994 3.13093 -0.02088 0.00235 3.13372 -3.10364 0.04341 0.00441 -3.13173 3.09863 -0.04883 -0.00958 3.12614 -0.00393 3.13981 3.13753 -0.00192 0.00388 -3.13764 3.13996 -0.00156 0.00631 3.13847 -3.12946 0.00270 0.00282 -3.13937 -3.14091 0.00009 3.14008 -0.00727 -0.00158 3.13425 3.13806 0.00223 0.00583 -3.13000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000002 0.000708 0.000169 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.377926e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 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 1.7611 1.4575 1.4349 1.4942 1.453 1.3332 1.3385 1.5508 1.5248 1.5383 1.556 1.0905 1.0889 1.5133 1.0931 1.3941 1.4048 1.0912 1.092 1.0918 1.398 1.3952 1.0971 1.0919 1.0905 1.3941 1.0825 1.0846 1.3911 1.083 1.3943 1.0856 1.3902 1.0837 1.3929 1.0826 1.3899 1.0825 1.0861 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 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 18 105.1522 103.0296 105.9683 117.0892 117.5758 98.8324 108.0315 113.2521 112.1523 110.0979 113.5695 103.862 111.7817 110.6521 112.4012 110.0883 108.0484 105.2248 112.4785 105.4445 113.0024 111.0743 109.3233 123.3441 119.8474 116.804 109.4315 110.7228 112.0602 108.0831 108.2586 108.1701 120.754 120.2668 118.9512 113.2751 107.675 108.4181 109.778 108.8116 108.7887 119.4465 121.0558 119.4977 124.4373 116.2189 119.3414 120.7221 119.0972 120.1799 121.0334 119.9069 119.0588 118.7155 120.8686 120.4158 119.2517 120.7788 119.9696 118.9273 120.9112 120.1593 123.0203 116.2538 120.7259 119.4321 119.4555 121.1116 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 46.7854 170.3165 -24.8909 98.5375 -142.3949 -47.153 -164.0178 69.2868 -162.9724 80.1628 -46.5326 -52.788 -174.3672 68.0906 61.4018 -60.1775 -177.7197 -0.2039 -179.6292 0.0496 -179.9168 31.0549 152.4751 -87.0494 144.7258 -93.854 26.6214 -87.7793 33.6409 154.1163 -137.5599 43.2331 114.5691 -64.6379 -11.0495 169.7435 -50.1225 -169.1594 69.9726 59.4608 -59.5761 179.5559 -173.8343 67.1287 -53.7393 -4.715 -127.8086 108.9039 -125.7203 111.1861 -12.1014 113.7781 -9.3155 -132.603 -37.3343 144.6129 81.6391 -96.4137 -154.1099 27.8373 -179.1416 0.8662 0.0878 -179.9044 179.3929 -1.1987 0.1351 179.5435 -177.8246 2.4871 0.2535 -179.4348 177.5374 -2.7982 -0.5503 179.1141 -0.2267 179.8967 179.7656 -0.1109 0.2221 -179.7736 179.907 -0.0886 0.3624 179.8217 -179.3048 0.1545 0.1626 -179.8724 -179.9602 0.0047 179.9143 -0.417 -0.09 179.5786 179.7966 0.128 0.3331 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0414025028 0 0 0 0 0 0 0 0 0 0 0 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1.768914 1.768588 0.000000 9.065121 2.550184 2.138816 5.561286 2.844474 4.022921 3.826406 3.717459 2.699152 4.951042 1.097116 4.414153 4.462599 5.083303 6.212372 5.550337 6.406466 7.345283 6.004867 7.412617 4.667431 4.759082 4.231584 2.590850 3.775579 2.381578 0.000000 8.946152 3.274620 2.065569 4.100520 2.747954 4.122119 4.341573 2.852462 3.234815 5.217142 1.091857 3.551978 3.226550 4.996224 6.586414 4.374305 6.218799 7.567742 4.572016 7.394948 4.929752 4.503665 5.080082 3.663517 4.196174 2.832940 1.790669 0.000000 8.047010 2.604847 2.074010 5.257802 3.425067 4.361546 3.935194 4.053519 3.989028 4.557451 1.090508 5.057257 4.229042 4.211698 5.910377 5.970444 5.361393 6.791205 6.015259 6.544201 5.282698 4.783906 4.622917 3.959627 5.062266 3.869619 1.778893 1.774357 0.000000 10.356728 5.029278 4.036181 3.873578 2.812201 3.878143 5.144583 2.161628 2.566195 6.323181 4.340692 1.082545 3.383173 6.695738 7.321862 2.145141 7.937582 8.477338 3.377343 8.735083 3.870211 4.231246 5.587946 3.640168 2.301895 2.386439 4.404256 3.908806 5.398589 0.000000 6.736718 3.698480 2.587194 2.057056 2.721548 3.028104 3.720229 2.154782 4.216838 3.870526 3.503865 3.372548 1.084563 3.385530 5.044895 3.797494 4.282037 5.694825 3.252315 5.358217 3.955458 2.483862 4.774896 4.826132 4.731572 4.570969 4.458217 3.335384 3.875448 4.293665 0.000000 4.879930 2.597028 2.578494 4.788175 3.603398 3.332548 2.722043 4.172271 4.910349 2.144711 3.519652 5.563800 3.727376 1.082973 3.384776 6.348855 2.150075 3.873907 5.979106 3.387225 4.373042 3.117099 3.708574 4.919187 5.662614 5.452877 4.365854 4.072430 3.298796 6.204151 2.744409 0.000000 4.870852 3.986402 4.974480 7.436118 4.965082 3.563913 2.724464 6.058561 5.586880 2.153038 6.239973 7.165773 6.280719 3.393091 1.085594 8.231892 3.869727 2.143158 8.307279 3.378953 3.604278 3.681154 2.423098 5.169291 5.762224 6.612166 6.474303 7.037561 6.450067 7.371431 5.704741 4.284571 0.000000 11.347090 6.966785 5.717652 3.369017 4.725626 5.661624 7.042593 3.397592 4.957149 7.927418 5.952935 2.160624 3.796403 7.997495 8.933042 1.083724 9.039120 9.881966 2.152378 9.916116 5.769697 5.583055 7.680314 6.047612 4.737121 4.690731 6.291060 5.185691 6.859807 2.483191 4.880247 7.420763 9.138245 0.000000 2.861866 4.916263 5.061328 6.262077 5.943406 5.333633 4.685875 6.312050 7.304730 3.408391 5.942077 7.675152 5.533540 2.156062 3.866753 8.238415 1.082594 3.400004 7.576368 2.149132 6.234470 4.800952 5.492153 7.285754 7.948269 7.913471 6.804456 6.416056 5.533840 8.427522 4.456429 2.489559 4.952229 9.319221 0.000000 2.862840 5.768952 6.607294 8.453454 6.847238 5.472319 4.681930 7.681825 7.766980 3.411710 7.861769 8.895225 7.487937 3.873391 2.160242 9.753660 3.401648 1.082469 9.512979 2.148331 5.710558 5.176038 4.714407 7.449215 8.009049 8.744578 8.312318 8.604599 7.831468 9.309832 6.693482 4.956334 2.477782 10.726542 4.288971 0.000000 10.350091 7.295430 5.940906 2.063324 5.354467 6.070567 7.330353 3.833142 6.202953 7.782628 6.297413 3.389372 3.253057 7.465065 8.800093 2.157645 8.218191 9.454334 1.086136 9.175979 6.481317 5.593715 8.207641 7.232634 6.242073 6.096691 7.000274 5.483749 6.929976 4.287726 4.114682 6.847936 9.259841 2.493832 8.250320 10.331474 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5813050 0.1559260 0.1374668 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= 565 565 565 565 565 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 1626.1721099289 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 -0.0411037787 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1626.6458061707 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 -0.0412329242 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1625.3010719828 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 -0.0411567287 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1625.0922891694 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 -0.0411526751 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1624.1918734205 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 -0.0411247038 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1622.7378574104 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 -0.0410824453 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1621.6277280383 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 -0.0410587657 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1621.5069657337 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 -0.0410660912 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1621.0347298582 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 -0.0410578160 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1621.2137186408 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 -0.0410619705 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1621.2670300158 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 -0.0410627868 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1621.2234822658 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 -0.0410621771 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= 1.07D-06 NBF= 550 NBsUse= 548 1.00D-06 EigRej= 7.44D-07 NBFU= 548 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= 565 565 565 565 565 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1264.58465155369 -1264.79213742958 -0.207485875892 -1265.05055482724 -0.258417397655 -1265.06251250691 -0.011957679672 -1265.06985697295 -0.007344466041 -1265.07041012075 -0.000553147800 -1265.07046242139 -0.000052300636 -1265.07046359814 -0.000001176752 -1265.07046404045 -0.000000442310 -1265.07046406782 -0.000000027367 -1265.07046407372 -0.000000005905 -1265.07046407392 -0.000000000201 -1265.07046407391 0.000000000011 -1265.07046407409 -0.000000000176 -1265.07046407404 0.000000000047 -1265.07046407 15 1.261032482599e+03 -6.243459906388e+03 2.078442362897e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605363551 LenY= 6605038081 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. -1.48395815e+00 -9.83971209e-01 -7.65937933e-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 -0.014376559 -0.001484495 -0.002501039 0.006519628 -0.018486676 -0.006442078 -0.002521488 0.011982755 -0.009819006 -0.010625106 0.003544585 -0.005896659 0.002572283 0.004959706 0.005525797 -0.002192817 0.002677774 0.007140254 -0.006119229 -0.004092144 0.009795033 0.000602467 -0.000222980 0.000564095 0.005650805 -0.001805166 0.001971911 0.001129368 -0.001251234 -0.000121316 0.003895046 0.001024692 -0.007340520 0.005486874 -0.000837252 0.003061376 -0.003097923 -0.008594367 -0.001528543 0.002645015 0.002895130 -0.004061156 0.001682553 -0.001595449 0.005035974 0.003330327 0.003242828 0.001882335 -0.001031362 0.001641558 -0.005200568 -0.002334963 -0.002136919 0.004492401 0.001938934 0.009147974 0.000986614 0.006226424 0.000757405 0.001216492 0.000575960 -0.000386192 0.000251232 -0.000125308 -0.000396605 -0.001121292 0.000635736 -0.000044797 -0.000867527 -0.001517409 -0.001651504 -0.000792466 -0.000270437 0.000774804 0.001305421 0.000110404 0.000678302 -0.001111055 0.000767825 -0.001739913 0.001743367 -0.000126254 0.001909168 0.000405877 -0.001348351 -0.001420613 -0.000339130 0.000422906 -0.000123510 0.000230119 0.000113203 -0.000881803 0.000218615 0.002081370 -0.000144978 0.000364239 0.000621812 -0.000358095 0.000992900 0.000955732 0.001114140 0.000498002 -0.000885861 0.000158856 -0.000788858 -0.001082975 -0.000407169 0.000438930 -0.000308628 0.001552185 -0.000189771 0.018486676 0.004116953 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1265.07357438107 -1265.07358964944 -0.000015268373 -1265.07358964004 0.000000009394 -1265.07358982916 -0.000000189116 -1265.07358983671 -0.000000007545 -1265.07358983825 -0.000000001544 -1265.07358983855 -0.000000000303 -1265.07358983851 0.000000000043 -1265.07358983848 0.000000000031 -1265.07358983853 -0.000000000052 -1265.07358984 10 1.260490408000e+03 -6.207581371507e+03 2.060834953580e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605363551 LenY= 6605038081 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) PT123854.400S Fri Nov 26 05:15:28 2021 -1.50345793e+00 -1.05811042e+00 -7.93507231e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1265.0735898 3.78E-9 2.133E-6 -0.9762146,-2.7805439,3.7567584,3.9159469,1.1463474,-1.1592071 C01 [X(C16H17Cl1N2O1)] 1.7509698 0.2150556 0.947361 0.000000859 0.000000848 0.000001003 0.000000768 0.000000324 -0.000002175 0.000006537 -0.000001452 -0.000003795 -0.000002304 0.000002675 -0.000000669 -0.000006114 0.000003715 -0.000000638 -0.000000222 0.000001624 0.000010940 -0.000002288 -0.000000571 -0.000004148 0.000001028 -0.000000965 -0.000001378 0.000002172 -0.000000039 -0.000000321 -0.000002251 -0.000001612 0.000003368 0.000000151 0.000002346 -0.000001027 -0.000000511 -0.000003261 0.000000958 0.000003052 -0.000004567 -0.000003571 -0.000000413 0.000001176 0.000000026 -0.000000868 0.000001875 -0.000000716 -0.000002229 -0.000000141 -0.000001878 -0.000000321 -0.000000436 0.000000776 0.000001136 0.000000431 -0.000000701 0.000003806 0.000000156 0.000005068 0.000001022 -0.000000748 -0.000001011 -0.000000188 -0.000001570 0.000000802 0.000001244 -0.000001220 -0.000003746 -0.000000299 0.000001742 0.000001938 -0.000000578 0.000001823 -0.000001409 -0.000001097 0.000001481 -0.000001027 -0.000001178 0.000000825 -0.000001054 0.000001024 -0.000000366 0.000000597 -0.000000108 -0.000002132 0.000001157 0.000000695 -0.000000877 -0.000000472 0.000000916 -0.000002509 0.000000609 -0.000000954 0.000001053 0.000003564 -0.000001069 -0.000000659 0.000000972 -0.000000405 0.000000688 -0.000000553 -0.000000166 0.000000041 -0.000000801 -0.000000378 0.000000111 0.000000520 -0.000001196 0.000000234 -0.000000659 0.000000728 -0.000000043 -0.000000550 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-DUBNIO PAULAPLA Optimization pyrisoxazole_RS CONF26 gas 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 CONF26 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 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/gas/CONF26/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 1.7611 1.4575 1.4349 1.4942 1.453 1.3332 1.3385 1.5508 1.5248 1.5383 1.556 1.0905 1.0889 1.5133 1.0931 1.3941 1.4048 1.0912 1.092 1.0918 1.398 1.3952 1.0971 1.0919 1.0905 1.3941 1.0825 1.0846 1.3911 1.083 1.3943 1.0856 1.3902 1.0837 1.3929 1.0826 1.3899 1.0825 1.0861 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 18 105.1522 103.0296 105.9683 117.0892 117.5758 98.8324 108.0315 113.2521 112.1523 110.0979 113.5695 103.862 111.7817 110.6521 112.4012 110.0883 108.0484 105.2248 112.4785 105.4445 113.0024 111.0743 109.3233 123.3441 119.8474 116.804 109.4315 110.7228 112.0602 108.0831 108.2586 108.1701 120.754 120.2668 118.9512 113.2751 107.675 108.4181 109.778 108.8116 108.7887 119.4465 121.0558 119.4977 124.4373 116.2189 119.3414 120.7221 119.0972 120.1799 121.0334 119.9069 119.0588 118.7155 120.8686 120.4158 119.2517 120.7788 119.9696 118.9273 120.9112 120.1593 123.0203 116.2538 120.7259 119.4321 119.4555 121.1116 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 46.7854 170.3165 -24.8909 98.5375 -142.3949 -47.153 -164.0178 69.2868 -162.9724 80.1628 -46.5326 -52.788 -174.3672 68.0906 61.4018 -60.1775 -177.7197 -0.2039 -179.6292 0.0496 -179.9168 31.0549 152.4751 -87.0494 144.7258 -93.854 26.6214 -87.7793 33.6409 154.1163 -137.5599 43.2331 114.5691 -64.6379 -11.0495 169.7435 -50.1225 -169.1594 69.9726 59.4608 -59.5761 179.5559 -173.8343 67.1287 -53.7393 -4.715 -127.8086 108.9039 -125.7203 111.1861 -12.1014 113.7781 -9.3155 -132.603 -37.3343 144.6129 81.6391 -96.4137 -154.1099 27.8373 -179.1416 0.8662 0.0878 -179.9044 179.3929 -1.1987 0.1351 179.5435 -177.8246 2.4871 0.2535 -179.4348 177.5374 -2.7982 -0.5503 179.1141 -0.2267 179.8967 179.7656 -0.1109 0.2221 -179.7736 179.907 -0.0886 0.3624 179.8217 -179.3048 0.1545 0.1626 -179.8724 -179.9602 0.0047 179.9143 -0.417 -0.09 179.5786 179.7966 0.128 0.3331 -179.3355 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00089 0.00181 0.00281 0.00453 0.00614 0.01439 0.01513 0.01605 0.01698 0.01728 0.01738 0.02005 0.02018 0.02259 0.02385 0.02563 0.02625 0.02794 0.02841 0.02929 0.02940 0.02969 0.03487 0.03746 0.03860 0.04221 0.04334 0.04449 0.04724 0.04776 0.05195 0.05987 0.06038 0.06132 0.07123 0.07450 0.07756 0.08771 0.11139 0.11265 0.11333 0.11561 0.11937 0.11970 0.12102 0.12606 0.12778 0.12967 0.13149 0.13240 0.14668 0.14830 0.15268 0.15874 0.17181 0.17457 0.18223 0.19024 0.19194 0.19248 0.19528 0.20490 0.20659 0.21417 0.22330 0.22911 0.23770 0.24479 0.25308 0.26281 0.27139 0.28296 0.28894 0.29414 0.30633 0.31738 0.32050 0.32706 0.33454 0.33692 0.33737 0.33776 0.33913 0.34357 0.34465 0.34541 0.34982 0.35215 0.35663 0.35825 0.35941 0.36129 0.36184 0.36487 0.36741 0.41175 0.41635 0.42138 0.43855 0.46312 0.46407 0.46473 0.49672 0.50512 0.54520 Angle between quadratic step and forces= 67.70 degrees. 1 2 0.00010994 0.00000000 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 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 3.32807 2.75421 2.71149 2.82370 2.74570 2.51946 2.52933 2.93066 2.88150 2.90696 2.94044 2.06079 2.05776 2.85967 2.06570 2.63453 2.65478 2.06198 2.06353 2.06315 2.64187 2.63660 2.07325 2.06331 2.06076 2.63447 2.04571 2.04953 2.62886 2.04652 2.63492 2.05148 2.62716 2.04794 2.63221 2.04581 2.62653 2.04557 2.05250 1.83525 1.79821 1.84950 2.04359 2.05208 1.72495 1.88551 1.97662 1.95743 1.92157 1.98216 1.81273 1.95096 1.93124 1.96177 1.92140 1.88580 1.83652 1.96312 1.84035 1.97226 1.93861 1.90805 2.15276 2.09173 2.03861 1.90994 1.93248 1.95582 1.88641 1.88947 1.88793 2.10755 2.09905 2.07609 1.97702 1.87928 1.89225 1.91599 1.89912 1.89872 2.08473 2.11282 2.08563 2.17184 2.02840 2.08290 2.10700 2.07864 2.09754 2.11243 2.09277 2.07797 2.07198 2.10955 2.10165 2.08133 2.10799 2.09386 2.07567 2.11030 2.09717 2.14711 2.02901 2.10706 2.08448 2.08489 2.11380 0.81656 2.97258 -0.43443 1.71980 -2.48526 -0.82298 -2.86265 1.20928 -2.84440 1.39910 -0.81215 -0.92132 -3.04328 1.18840 1.07166 -1.05029 -3.10179 -0.00356 -3.13512 0.00087 -3.14014 0.54201 2.66119 -1.51930 2.52594 -1.63806 0.46463 -1.53204 0.58714 2.68984 -2.40087 0.75456 1.99961 -1.12814 -0.19285 2.96258 -0.87480 -2.95239 1.22125 1.03779 -1.03980 3.13384 -3.03398 1.17162 -0.93793 -0.08229 -2.23068 1.90073 -2.19423 1.94056 -0.21121 1.98580 -0.16259 -2.31436 -0.65161 2.52397 1.42487 -1.68274 -2.68972 0.48585 -3.12661 0.01512 0.00153 -3.13992 3.13100 -0.02092 0.00236 3.13363 -3.10362 0.04341 0.00442 -3.13173 3.09861 -0.04884 -0.00960 3.12613 -0.00396 3.13979 3.13750 -0.00194 0.00388 -3.13764 3.13997 -0.00155 0.00632 3.13848 -3.12946 0.00270 0.00284 -3.13937 -3.14090 0.00008 3.14010 -0.00728 -0.00157 3.13424 3.13804 0.00223 0.00581 -3.12999 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 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 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00002 0.00006 0.00013 0.00016 0.00009 0.00012 0.00010 0.00013 -0.00001 -0.00003 -0.00002 0.00002 -0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00005 -0.00007 -0.00005 -0.00007 -0.00010 -0.00007 -0.00009 -0.00012 -0.00009 -0.00005 -0.00005 -0.00002 -0.00003 -0.00007 -0.00007 0.00003 0.00002 -0.00001 -0.00001 -0.00004 0.00003 -0.00001 0.00007 -0.00002 -0.00001 -0.00001 -0.00000 0.00002 0.00001 0.00002 0.00001 0.00002 0.00001 0.00002 0.00002 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00002 -0.00000 0.00002 -0.00001 -0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00002 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00003 0.00000 -0.00001 -0.00002 -0.00001 0.00003 0.00002 -0.00002 0.00000 0.00001 -0.00003 -0.00001 0.00002 -0.00002 0.00000 -0.00002 0.00003 0.00001 0.00001 0.00001 -0.00000 -0.00003 -0.00000 -0.00002 0.00002 0.00001 0.00000 -0.00001 -0.00002 0.00002 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00008 -0.00010 0.00007 0.00009 0.00010 0.00004 0.00002 0.00006 0.00005 0.00004 0.00007 -0.00000 0.00000 -0.00001 -0.00002 -0.00001 -0.00002 0.00002 -0.00006 -0.00001 -0.00002 0.00001 0.00002 0.00005 0.00004 0.00005 0.00009 0.00001 0.00002 0.00006 0.00013 0.00016 0.00009 0.00012 0.00010 0.00013 -0.00001 -0.00003 -0.00002 0.00002 -0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00005 -0.00007 -0.00005 -0.00007 -0.00010 -0.00007 -0.00009 -0.00012 -0.00009 -0.00005 -0.00005 -0.00002 -0.00003 -0.00007 -0.00007 0.00003 0.00002 -0.00001 -0.00001 -0.00004 0.00003 -0.00001 0.00007 -0.00002 -0.00001 -0.00001 -0.00000 0.00002 0.00001 0.00002 0.00001 0.00002 0.00001 0.00002 0.00002 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00002 -0.00000 0.00002 -0.00001 3.32807 2.75422 2.71150 2.82370 2.74570 2.51946 2.52933 2.93066 2.88148 2.90696 2.94044 2.06079 2.05775 2.85967 2.06570 2.63452 2.65477 2.06198 2.06352 2.06315 2.64187 2.63660 2.07325 2.06330 2.06076 2.63447 2.04571 2.04953 2.62886 2.04652 2.63492 2.05147 2.62715 2.04794 2.63221 2.04581 2.62653 2.04557 2.05250 1.83528 1.79821 1.84949 2.04358 2.05208 1.72498 1.88552 1.97660 1.95743 1.92158 1.98213 1.81273 1.95098 1.93122 1.96177 1.92138 1.88583 1.83653 1.96313 1.84036 1.97226 1.93858 1.90805 2.15274 2.09175 2.03862 1.90994 1.93247 1.95580 1.88643 1.88947 1.88793 2.10754 2.09906 2.07609 1.97702 1.87928 1.89226 1.91598 1.89912 1.89873 2.08473 2.11282 2.08564 2.17184 2.02840 2.08291 2.10700 2.07864 2.09754 2.11243 2.09277 2.07797 2.07198 2.10956 2.10164 2.08133 2.10799 2.09386 2.07567 2.11031 2.09716 2.14711 2.02901 2.10706 2.08449 2.08489 2.11380 0.81648 2.97248 -0.43436 1.71989 -2.48516 -0.82294 -2.86263 1.20934 -2.84435 1.39914 -0.81207 -0.92133 -3.04328 1.18840 1.07165 -1.05030 -3.10181 -0.00354 -3.13518 0.00086 -3.14016 0.54202 2.66121 -1.51924 2.52599 -1.63801 0.46472 -1.53202 0.58717 2.68990 -2.40075 0.75472 1.99970 -1.12802 -0.19275 2.96271 -0.87481 -2.95242 1.22123 1.03781 -1.03980 3.13385 -3.03397 1.17160 -0.93793 -0.08234 -2.23075 1.90068 -2.19431 1.94047 -0.21128 1.98571 -0.16270 -2.31445 -0.65165 2.52392 1.42485 -1.68276 -2.68979 0.48578 -3.12659 0.01514 0.00152 -3.13994 3.13095 -0.02089 0.00235 3.13369 -3.10364 0.04340 0.00441 -3.13173 3.09863 -0.04882 -0.00958 3.12614 -0.00394 3.13980 3.13752 -0.00192 0.00388 -3.13764 3.13996 -0.00156 0.00631 3.13847 -3.12946 0.00270 0.00283 -3.13937 -3.14090 0.00009 3.14008 -0.00727 -0.00158 3.13425 3.13806 0.00223 0.00583 -3.13000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000002 0.000376 0.000110 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.619819e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 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 1.7611 1.4575 1.4349 1.4942 1.453 1.3332 1.3385 1.5508 1.5248 1.5383 1.556 1.0905 1.0889 1.5133 1.0931 1.3941 1.4048 1.0912 1.092 1.0918 1.398 1.3952 1.0971 1.0919 1.0905 1.3941 1.0825 1.0846 1.3911 1.083 1.3943 1.0856 1.3902 1.0837 1.3929 1.0826 1.3899 1.0825 1.0861 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 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 18 105.1522 103.0296 105.9683 117.0892 117.5758 98.8324 108.0315 113.2521 112.1523 110.0979 113.5695 103.862 111.7817 110.6521 112.4012 110.0883 108.0484 105.2248 112.4785 105.4445 113.0024 111.0743 109.3233 123.3441 119.8474 116.804 109.4315 110.7228 112.0602 108.0831 108.2586 108.1701 120.754 120.2668 118.9512 113.2751 107.675 108.4181 109.778 108.8116 108.7887 119.4465 121.0558 119.4977 124.4373 116.2189 119.3414 120.7221 119.0972 120.1799 121.0334 119.9069 119.0588 118.7155 120.8686 120.4158 119.2517 120.7788 119.9696 118.9273 120.9112 120.1593 123.0203 116.2538 120.7259 119.4321 119.4555 121.1116 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 46.7854 170.3165 -24.8909 98.5375 -142.3949 -47.153 -164.0178 69.2868 -162.9724 80.1628 -46.5326 -52.788 -174.3672 68.0906 61.4018 -60.1775 -177.7197 -0.2039 -179.6292 0.0496 -179.9168 31.0549 152.4751 -87.0494 144.7258 -93.854 26.6214 -87.7793 33.6409 154.1163 -137.5599 43.2331 114.5691 -64.6379 -11.0495 169.7435 -50.1225 -169.1594 69.9726 59.4608 -59.5761 179.5559 -173.8343 67.1287 -53.7393 -4.715 -127.8086 108.9039 -125.7203 111.1861 -12.1014 113.7781 -9.3155 -132.603 -37.3343 144.6129 81.6391 -96.4137 -154.1099 27.8373 -179.1416 0.8662 0.0878 -179.9044 179.3929 -1.1987 0.1351 179.5435 -177.8246 2.4871 0.2535 -179.4348 177.5374 -2.7982 -0.5503 179.1141 -0.2267 179.8967 179.7656 -0.1109 0.2221 -179.7736 179.907 -0.0886 0.3624 179.8217 -179.3048 0.1545 0.1626 -179.8724 -179.9602 0.0047 179.9143 -0.417 -0.09 179.5786 179.7966 0.128 0.3331 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1621.2234822658 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 -0.0410621771 0.000000 6.761546 0.000000 7.265521 1.457467 0.000000 8.448093 5.452037 4.144621 0.000000 7.861037 2.310614 1.494235 3.792038 0.000000 6.787881 2.377526 2.312893 4.390791 1.550840 0.000000 6.059752 1.434861 2.297016 5.479973 2.445932 1.556015 0.000000 8.376507 3.652839 2.443023 2.422706 1.524823 2.552165 3.742098 0.000000 9.099517 2.915412 2.532579 4.979952 1.538299 2.531997 3.195854 2.562675 0.000000 4.547157 2.451363 3.201802 5.808442 3.622668 2.559580 1.513273 4.617111 4.638618 0.000000 8.350900 2.323887 1.452959 4.714654 2.514187 3.680195 3.559011 3.168668 2.964875 4.467806 0.000000 9.692279 4.831730 3.660627 2.791229 2.570148 3.616831 4.926404 1.394133 2.926991 5.917682 4.081641 0.000000 7.728712 4.131982 2.863256 1.333239 2.535930 3.152423 4.174362 1.404849 3.861928 4.615279 3.626552 2.384026 0.000000 4.022631 2.894576 3.249277 5.413107 4.026366 3.322416 2.531415 4.722351 5.278455 1.398017 4.361023 6.105947 4.346843 0.000000 4.021302 3.668907 4.544882 6.884815 4.762641 3.444892 2.522901 5.748861 5.634805 1.395230 5.818590 6.973132 5.759493 2.406139 0.000000 10.300924 6.034059 4.755926 2.398382 3.834250 4.758490 6.105396 2.407921 4.318091 6.920559 5.097087 1.394102 2.713285 6.933442 7.960899 0.000000 2.729958 4.255380 4.598307 6.195564 5.356205 4.553155 3.812941 5.901422 6.648490 2.424216 5.639642 7.272734 5.312971 1.391132 2.784208 7.966295 0.000000 2.727790 4.824602 5.599525 7.523534 5.936070 4.646341 3.812071 6.757803 6.939985 2.428321 6.841264 8.020467 6.527660 2.790966 1.394342 8.881015 2.423368 0.000000 9.697962 6.246694 4.905797 1.338463 4.269800 5.031359 6.291247 2.747435 5.137375 6.828247 5.322574 2.395549 2.284988 6.594078 7.877893 1.390233 7.454090 8.617594 0.000000 1.761139 5.043486 5.604833 7.204092 6.167831 5.085309 4.298699 6.807802 7.359418 2.786019 6.750109 8.137503 6.320589 2.401907 2.398089 8.869238 1.392908 1.389901 8.413435 0.000000 7.378117 3.174634 3.260593 5.026098 2.202152 1.090522 2.214438 3.100887 2.616743 3.246632 4.513960 3.835578 3.898945 4.229692 3.790745 4.999289 5.378918 5.040627 5.463467 5.703044 0.000000 6.223486 3.070167 2.783483 3.846104 2.186793 1.088920 2.184229 2.599848 3.441315 2.555771 4.204904 3.728324 2.733287 3.041076 3.367811 4.622589 4.086583 4.337983 4.629373 4.621024 1.763747 0.000000 6.511613 2.022159 3.142768 6.442717 3.112548 2.199845 1.093121 4.522980 3.396723 2.140011 4.224099 5.557387 5.138605 3.383005 2.639131 6.818009 4.541068 4.019228 7.152247 4.779439 2.374338 2.982489 0.000000 8.943547 2.534845 2.708908 5.878168 2.161898 2.753606 2.893966 3.489565 1.091154 4.400810 3.086714 4.007559 4.669841 5.185138 5.311314 5.397811 6.559327 6.664391 6.156831 7.183527 2.799798 3.804670 2.812421 0.000000 9.540322 3.785201 3.464855 5.239837 2.178883 2.774440 3.719204 2.882721 1.091971 5.133183 4.029493 2.897695 4.242969 5.908500 5.953171 4.241753 7.231684 7.271053 5.215276 7.814337 2.438973 3.614652 3.778232 1.767115 0.000000 9.913754 3.520229 2.898235 5.075557 2.195422 3.499825 4.103255 2.801428 1.091770 5.507543 2.805387 2.866448 4.096160 5.982158 6.597852 4.164563 7.359062 7.874446 5.078792 8.189257 3.676127 4.312080 4.357687 1.768914 1.768588 0.000000 9.065121 2.550184 2.138816 5.561286 2.844474 4.022921 3.826406 3.717459 2.699152 4.951042 1.097116 4.414153 4.462599 5.083303 6.212372 5.550337 6.406466 7.345283 6.004867 7.412617 4.667431 4.759082 4.231584 2.590850 3.775579 2.381578 0.000000 8.946152 3.274620 2.065569 4.100520 2.747954 4.122119 4.341573 2.852462 3.234815 5.217142 1.091857 3.551978 3.226550 4.996224 6.586414 4.374305 6.218799 7.567742 4.572016 7.394948 4.929752 4.503665 5.080082 3.663517 4.196174 2.832940 1.790669 0.000000 8.047010 2.604847 2.074010 5.257802 3.425067 4.361546 3.935194 4.053519 3.989028 4.557451 1.090508 5.057257 4.229042 4.211698 5.910377 5.970444 5.361393 6.791205 6.015259 6.544201 5.282698 4.783906 4.622917 3.959627 5.062266 3.869619 1.778893 1.774357 0.000000 10.356728 5.029278 4.036181 3.873578 2.812201 3.878143 5.144583 2.161628 2.566195 6.323181 4.340692 1.082545 3.383173 6.695738 7.321862 2.145141 7.937582 8.477338 3.377343 8.735083 3.870211 4.231246 5.587946 3.640168 2.301895 2.386439 4.404256 3.908806 5.398589 0.000000 6.736718 3.698480 2.587194 2.057056 2.721548 3.028104 3.720229 2.154782 4.216838 3.870526 3.503865 3.372548 1.084563 3.385530 5.044895 3.797494 4.282037 5.694825 3.252315 5.358217 3.955458 2.483862 4.774896 4.826132 4.731572 4.570969 4.458217 3.335384 3.875448 4.293665 0.000000 4.879930 2.597028 2.578494 4.788175 3.603398 3.332548 2.722043 4.172271 4.910349 2.144711 3.519652 5.563800 3.727376 1.082973 3.384776 6.348855 2.150075 3.873907 5.979106 3.387225 4.373042 3.117099 3.708574 4.919187 5.662614 5.452877 4.365854 4.072430 3.298796 6.204151 2.744409 0.000000 4.870852 3.986402 4.974480 7.436118 4.965082 3.563913 2.724464 6.058561 5.586880 2.153038 6.239973 7.165773 6.280719 3.393091 1.085594 8.231892 3.869727 2.143158 8.307279 3.378953 3.604278 3.681154 2.423098 5.169291 5.762224 6.612166 6.474303 7.037561 6.450067 7.371431 5.704741 4.284571 0.000000 11.347090 6.966785 5.717652 3.369017 4.725626 5.661624 7.042593 3.397592 4.957149 7.927418 5.952935 2.160624 3.796403 7.997495 8.933042 1.083724 9.039120 9.881966 2.152378 9.916116 5.769697 5.583055 7.680314 6.047612 4.737121 4.690731 6.291060 5.185691 6.859807 2.483191 4.880247 7.420763 9.138245 0.000000 2.861866 4.916263 5.061328 6.262077 5.943406 5.333633 4.685875 6.312050 7.304730 3.408391 5.942077 7.675152 5.533540 2.156062 3.866753 8.238415 1.082594 3.400004 7.576368 2.149132 6.234470 4.800952 5.492153 7.285754 7.948269 7.913471 6.804456 6.416056 5.533840 8.427522 4.456429 2.489559 4.952229 9.319221 0.000000 2.862840 5.768952 6.607294 8.453454 6.847238 5.472319 4.681930 7.681825 7.766980 3.411710 7.861769 8.895225 7.487937 3.873391 2.160242 9.753660 3.401648 1.082469 9.512979 2.148331 5.710558 5.176038 4.714407 7.449215 8.009049 8.744578 8.312318 8.604599 7.831468 9.309832 6.693482 4.956334 2.477782 10.726542 4.288971 0.000000 10.350091 7.295430 5.940906 2.063324 5.354467 6.070567 7.330353 3.833142 6.202953 7.782628 6.297413 3.389372 3.253057 7.465065 8.800093 2.157645 8.218191 9.454334 1.086136 9.175979 6.481317 5.593715 8.207641 7.232634 6.242073 6.096691 7.000274 5.483749 6.929976 4.287726 4.114682 6.847936 9.259841 2.493832 8.250320 10.331474 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5813050 0.1559260 0.1374668 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= 1.07D-06 NBF= 550 NBsUse= 548 1.00D-06 EigRej= 7.44D-07 NBFU= 548 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= 565 565 565 565 565 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1265.07358983850 -1265.07358983854 -0.000000000038 -1265.07358984 2 1.260490408085e+03 -6.207581371598e+03 2.060834953586e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605363551 LenY= 6605038081 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 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. 11433 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 6606028800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 820000000 NMat= 111 IRICut= 277 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 111 NMatS0= 111 NMatT0= 0 NMatD0= 111 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 81.12% of shell-pairs survive, threshold= 0.20 IRatSp=81. 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= 2.59D+02 5.29D+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= 5.47D+01 1.32D+00. 111 vectors produced by pass 2 Test12= 3.59D-14 1.00D-09 XBig12= 5.08D-01 7.52D-02. 111 vectors produced by pass 3 Test12= 3.59D-14 1.00D-09 XBig12= 2.15D-03 3.62D-03. 111 vectors produced by pass 4 Test12= 3.59D-14 1.00D-09 XBig12= 6.32D-06 2.19D-04. 106 vectors produced by pass 5 Test12= 3.59D-14 1.00D-09 XBig12= 1.20D-08 9.34D-06. 41 vectors produced by pass 6 Test12= 3.59D-14 1.00D-09 XBig12= 1.63D-11 3.16D-07. 3 vectors produced by pass 7 Test12= 3.59D-14 1.00D-09 XBig12= 1.86D-14 1.37D-08. InvSVY: IOpt=1 It= 1 EMax= 8.60D-15 Solved reduced A of dimension 705 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 215.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 277.363 7.400 202.421 1.845 16.532 167.599 371.811 18.387 321.184 5.589 41.572 277.242 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT102341.400S Fri Nov 26 07:02:30 2021 -1.50345781e+00 -1.05811021e+00 -7.93507075e-01 2.77362518e+02 7.40015733e+00 2.02421433e+02 1.84518774e+00 1.65317368e+01 1.67599200e+02 -1.1951 -0.0020 -0.0019 -0.0018 1.2902 3.8285 16.6564 30.2409 38.6764 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 16.6418 30.2287 38.6704 61.9966 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0.000003563 -0.000001068 -0.000000660 0.000000973 -0.000000404 0.000000687 -0.000000551 -0.000000165 0.000000041 -0.000000801 -0.000000376 0.000000110 0.000000524 -0.000001195 0.000000234 -0.000000659 0.000000729 -0.000000044 -0.000000550 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 26-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 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/gas/CONF26/op #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read ou 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction pyrisoxazole_RS CONF26 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 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 1621.2234822658 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 -0.0410621771 0.000000 6.761546 0.000000 7.265521 1.457467 0.000000 8.448093 5.452037 4.144621 0.000000 7.861037 2.310614 1.494235 3.792038 0.000000 6.787881 2.377526 2.312893 4.390791 1.550840 0.000000 6.059752 1.434861 2.297016 5.479973 2.445932 1.556015 0.000000 8.376507 3.652839 2.443023 2.422706 1.524823 2.552165 3.742098 0.000000 9.099517 2.915412 2.532579 4.979952 1.538299 2.531997 3.195854 2.562675 0.000000 4.547157 2.451363 3.201802 5.808442 3.622668 2.559580 1.513273 4.617111 4.638618 0.000000 8.350900 2.323887 1.452959 4.714654 2.514187 3.680195 3.559011 3.168668 2.964875 4.467806 0.000000 9.692279 4.831730 3.660627 2.791229 2.570148 3.616831 4.926404 1.394133 2.926991 5.917682 4.081641 0.000000 7.728712 4.131982 2.863256 1.333239 2.535930 3.152423 4.174362 1.404849 3.861928 4.615279 3.626552 2.384026 0.000000 4.022631 2.894576 3.249277 5.413107 4.026366 3.322416 2.531415 4.722351 5.278455 1.398017 4.361023 6.105947 4.346843 0.000000 4.021302 3.668907 4.544882 6.884815 4.762641 3.444892 2.522901 5.748861 5.634805 1.395230 5.818590 6.973132 5.759493 2.406139 0.000000 10.300924 6.034059 4.755926 2.398382 3.834250 4.758490 6.105396 2.407921 4.318091 6.920559 5.097087 1.394102 2.713285 6.933442 7.960899 0.000000 2.729958 4.255380 4.598307 6.195564 5.356205 4.553155 3.812941 5.901422 6.648490 2.424216 5.639642 7.272734 5.312971 1.391132 2.784208 7.966295 0.000000 2.727790 4.824602 5.599525 7.523534 5.936070 4.646341 3.812071 6.757803 6.939985 2.428321 6.841264 8.020467 6.527660 2.790966 1.394342 8.881015 2.423368 0.000000 9.697962 6.246694 4.905797 1.338463 4.269800 5.031359 6.291247 2.747435 5.137375 6.828247 5.322574 2.395549 2.284988 6.594078 7.877893 1.390233 7.454090 8.617594 0.000000 1.761139 5.043486 5.604833 7.204092 6.167831 5.085309 4.298699 6.807802 7.359418 2.786019 6.750109 8.137503 6.320589 2.401907 2.398089 8.869238 1.392908 1.389901 8.413435 0.000000 7.378117 3.174634 3.260593 5.026098 2.202152 1.090522 2.214438 3.100887 2.616743 3.246632 4.513960 3.835578 3.898945 4.229692 3.790745 4.999289 5.378918 5.040627 5.463467 5.703044 0.000000 6.223486 3.070167 2.783483 3.846104 2.186793 1.088920 2.184229 2.599848 3.441315 2.555771 4.204904 3.728324 2.733287 3.041076 3.367811 4.622589 4.086583 4.337983 4.629373 4.621024 1.763747 0.000000 6.511613 2.022159 3.142768 6.442717 3.112548 2.199845 1.093121 4.522980 3.396723 2.140011 4.224099 5.557387 5.138605 3.383005 2.639131 6.818009 4.541068 4.019228 7.152247 4.779439 2.374338 2.982489 0.000000 8.943547 2.534845 2.708908 5.878168 2.161898 2.753606 2.893966 3.489565 1.091154 4.400810 3.086714 4.007559 4.669841 5.185138 5.311314 5.397811 6.559327 6.664391 6.156831 7.183527 2.799798 3.804670 2.812421 0.000000 9.540322 3.785201 3.464855 5.239837 2.178883 2.774440 3.719204 2.882721 1.091971 5.133183 4.029493 2.897695 4.242969 5.908500 5.953171 4.241753 7.231684 7.271053 5.215276 7.814337 2.438973 3.614652 3.778232 1.767115 0.000000 9.913754 3.520229 2.898235 5.075557 2.195422 3.499825 4.103255 2.801428 1.091770 5.507543 2.805387 2.866448 4.096160 5.982158 6.597852 4.164563 7.359062 7.874446 5.078792 8.189257 3.676127 4.312080 4.357687 1.768914 1.768588 0.000000 9.065121 2.550184 2.138816 5.561286 2.844474 4.022921 3.826406 3.717459 2.699152 4.951042 1.097116 4.414153 4.462599 5.083303 6.212372 5.550337 6.406466 7.345283 6.004867 7.412617 4.667431 4.759082 4.231584 2.590850 3.775579 2.381578 0.000000 8.946152 3.274620 2.065569 4.100520 2.747954 4.122119 4.341573 2.852462 3.234815 5.217142 1.091857 3.551978 3.226550 4.996224 6.586414 4.374305 6.218799 7.567742 4.572016 7.394948 4.929752 4.503665 5.080082 3.663517 4.196174 2.832940 1.790669 0.000000 8.047010 2.604847 2.074010 5.257802 3.425067 4.361546 3.935194 4.053519 3.989028 4.557451 1.090508 5.057257 4.229042 4.211698 5.910377 5.970444 5.361393 6.791205 6.015259 6.544201 5.282698 4.783906 4.622917 3.959627 5.062266 3.869619 1.778893 1.774357 0.000000 10.356728 5.029278 4.036181 3.873578 2.812201 3.878143 5.144583 2.161628 2.566195 6.323181 4.340692 1.082545 3.383173 6.695738 7.321862 2.145141 7.937582 8.477338 3.377343 8.735083 3.870211 4.231246 5.587946 3.640168 2.301895 2.386439 4.404256 3.908806 5.398589 0.000000 6.736718 3.698480 2.587194 2.057056 2.721548 3.028104 3.720229 2.154782 4.216838 3.870526 3.503865 3.372548 1.084563 3.385530 5.044895 3.797494 4.282037 5.694825 3.252315 5.358217 3.955458 2.483862 4.774896 4.826132 4.731572 4.570969 4.458217 3.335384 3.875448 4.293665 0.000000 4.879930 2.597028 2.578494 4.788175 3.603398 3.332548 2.722043 4.172271 4.910349 2.144711 3.519652 5.563800 3.727376 1.082973 3.384776 6.348855 2.150075 3.873907 5.979106 3.387225 4.373042 3.117099 3.708574 4.919187 5.662614 5.452877 4.365854 4.072430 3.298796 6.204151 2.744409 0.000000 4.870852 3.986402 4.974480 7.436118 4.965082 3.563913 2.724464 6.058561 5.586880 2.153038 6.239973 7.165773 6.280719 3.393091 1.085594 8.231892 3.869727 2.143158 8.307279 3.378953 3.604278 3.681154 2.423098 5.169291 5.762224 6.612166 6.474303 7.037561 6.450067 7.371431 5.704741 4.284571 0.000000 11.347090 6.966785 5.717652 3.369017 4.725626 5.661624 7.042593 3.397592 4.957149 7.927418 5.952935 2.160624 3.796403 7.997495 8.933042 1.083724 9.039120 9.881966 2.152378 9.916116 5.769697 5.583055 7.680314 6.047612 4.737121 4.690731 6.291060 5.185691 6.859807 2.483191 4.880247 7.420763 9.138245 0.000000 2.861866 4.916263 5.061328 6.262077 5.943406 5.333633 4.685875 6.312050 7.304730 3.408391 5.942077 7.675152 5.533540 2.156062 3.866753 8.238415 1.082594 3.400004 7.576368 2.149132 6.234470 4.800952 5.492153 7.285754 7.948269 7.913471 6.804456 6.416056 5.533840 8.427522 4.456429 2.489559 4.952229 9.319221 0.000000 2.862840 5.768952 6.607294 8.453454 6.847238 5.472319 4.681930 7.681825 7.766980 3.411710 7.861769 8.895225 7.487937 3.873391 2.160242 9.753660 3.401648 1.082469 9.512979 2.148331 5.710558 5.176038 4.714407 7.449215 8.009049 8.744578 8.312318 8.604599 7.831468 9.309832 6.693482 4.956334 2.477782 10.726542 4.288971 0.000000 10.350091 7.295430 5.940906 2.063324 5.354467 6.070567 7.330353 3.833142 6.202953 7.782628 6.297413 3.389372 3.253057 7.465065 8.800093 2.157645 8.218191 9.454334 1.086136 9.175979 6.481317 5.593715 8.207641 7.232634 6.242073 6.096691 7.000274 5.483749 6.929976 4.287726 4.114682 6.847936 9.259841 2.493832 8.250320 10.331474 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5813050 0.1559260 0.1374668 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= 1.07D-06 NBF= 550 NBsUse= 548 1.00D-06 EigRej= 7.44D-07 NBFU= 548 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= 565 565 565 565 565 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1265.07358983853 -1265.07358983851 0.000000000020 -1265.07358984 2 1.260490408056e+03 -6.207581371037e+03 2.060834953054e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605363551 LenY= 6605038081 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. PT1336.500S Fri Nov 26 07:03:55 2021 GINC-DUBNIO PAULAPLA 26-Nov-2021 0 Wavefunction pyrisoxazole_RS CONF26 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1265.0735898 RMSD=4.515e-10 Dipole=1.7509696,0.2150557,0.9473608 Quadrupole=-0.9762144,-2.7805434,3.7567578,3.9159476,1.1463477,-1.1592071 PG=C01 [X(C16H17Cl1N2O1)] 0 -5.084017223 -2.4384625187 -0.3985538834 0 1.6162499023 -1.5344787589 -0.4865444978 0 1.7921082717 -0.1404781123 -0.8739019536 0 0.5883145292 3.8178885569 -0.6287582942 0 2.1516372647 0.5245357538 0.4149866523 0 1.0500431385 -0.0914730499 1.3161688372 0 0.801436821 -1.4958011123 0.6938833551 0 1.9736868217 2.0283162084 0.2359268443 0 3.5436713314 0.127536289 0.9355596176 0 -0.6586649803 -1.7614287797 0.3980109148 0 2.7987477985 -0.1406950422 -1.9216461206 0 2.8806763079 2.9702445511 0.7194020757 0 0.8411818603 2.5237869484 -0.4315615531 0 -1.2524457502 -1.2707028676 -0.7686349875 0 -1.4436531309 -2.4681764832 1.3095852725 0 2.6281871679 4.3274603924 0.525145723 0 -2.6053723211 -1.4767856821 -1.0183685572 0 -2.8023633643 -2.6780310384 1.0770824637 0 1.4740564455 4.7017134973 -0.1535772257 0 -3.370287702 -2.1767999671 -0.088273472 0 1.3651447952 -0.1487034325 2.3586052423 0 0.1395205895 0.5040675808 1.2711598921 0 1.189046736 -2.2867794698 1.3412051666 0 3.6351335177 -0.9597774171 0.9344639951 0 3.6879597591 0.4787822213 1.9593799524 0 4.3448881024 0.5388209662 0.3184220051 0 3.7192783446 -0.6660586563 -1.6383074979 0 3.0263666549 0.8995658609 -2.1628906595 0 2.376862039 -0.6218139362 -2.8046777798 0 3.7775378524 2.6645021137 1.242914405 0 0.1124492223 1.8268749579 -0.8309862495 0 -0.6433192157 -0.7297821678 -1.4822169929 0 -0.9954040699 -2.8685580253 2.2136219848 0 3.3167104395 5.0793016355 0.8927428412 0 -3.0653265736 -1.100333589 -1.9232091483 0 -3.4089231976 -3.22910992 1.7842860512 0 1.2462156973 5.749768019 -0.3249296811 Gaussian 16 26-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 geom=checkguess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 271.63699999999983 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/gas/CONF26/op #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum pyrisoxazole_RS CONF26 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 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 1621.2234822658 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 -0.0410621771 0.000000 6.761546 0.000000 7.265521 1.457467 0.000000 8.448093 5.452037 4.144621 0.000000 7.861037 2.310614 1.494235 3.792038 0.000000 6.787881 2.377526 2.312893 4.390791 1.550840 0.000000 6.059752 1.434861 2.297016 5.479973 2.445932 1.556015 0.000000 8.376507 3.652839 2.443023 2.422706 1.524823 2.552165 3.742098 0.000000 9.099517 2.915412 2.532579 4.979952 1.538299 2.531997 3.195854 2.562675 0.000000 4.547157 2.451363 3.201802 5.808442 3.622668 2.559580 1.513273 4.617111 4.638618 0.000000 8.350900 2.323887 1.452959 4.714654 2.514187 3.680195 3.559011 3.168668 2.964875 4.467806 0.000000 9.692279 4.831730 3.660627 2.791229 2.570148 3.616831 4.926404 1.394133 2.926991 5.917682 4.081641 0.000000 7.728712 4.131982 2.863256 1.333239 2.535930 3.152423 4.174362 1.404849 3.861928 4.615279 3.626552 2.384026 0.000000 4.022631 2.894576 3.249277 5.413107 4.026366 3.322416 2.531415 4.722351 5.278455 1.398017 4.361023 6.105947 4.346843 0.000000 4.021302 3.668907 4.544882 6.884815 4.762641 3.444892 2.522901 5.748861 5.634805 1.395230 5.818590 6.973132 5.759493 2.406139 0.000000 10.300924 6.034059 4.755926 2.398382 3.834250 4.758490 6.105396 2.407921 4.318091 6.920559 5.097087 1.394102 2.713285 6.933442 7.960899 0.000000 2.729958 4.255380 4.598307 6.195564 5.356205 4.553155 3.812941 5.901422 6.648490 2.424216 5.639642 7.272734 5.312971 1.391132 2.784208 7.966295 0.000000 2.727790 4.824602 5.599525 7.523534 5.936070 4.646341 3.812071 6.757803 6.939985 2.428321 6.841264 8.020467 6.527660 2.790966 1.394342 8.881015 2.423368 0.000000 9.697962 6.246694 4.905797 1.338463 4.269800 5.031359 6.291247 2.747435 5.137375 6.828247 5.322574 2.395549 2.284988 6.594078 7.877893 1.390233 7.454090 8.617594 0.000000 1.761139 5.043486 5.604833 7.204092 6.167831 5.085309 4.298699 6.807802 7.359418 2.786019 6.750109 8.137503 6.320589 2.401907 2.398089 8.869238 1.392908 1.389901 8.413435 0.000000 7.378117 3.174634 3.260593 5.026098 2.202152 1.090522 2.214438 3.100887 2.616743 3.246632 4.513960 3.835578 3.898945 4.229692 3.790745 4.999289 5.378918 5.040627 5.463467 5.703044 0.000000 6.223486 3.070167 2.783483 3.846104 2.186793 1.088920 2.184229 2.599848 3.441315 2.555771 4.204904 3.728324 2.733287 3.041076 3.367811 4.622589 4.086583 4.337983 4.629373 4.621024 1.763747 0.000000 6.511613 2.022159 3.142768 6.442717 3.112548 2.199845 1.093121 4.522980 3.396723 2.140011 4.224099 5.557387 5.138605 3.383005 2.639131 6.818009 4.541068 4.019228 7.152247 4.779439 2.374338 2.982489 0.000000 8.943547 2.534845 2.708908 5.878168 2.161898 2.753606 2.893966 3.489565 1.091154 4.400810 3.086714 4.007559 4.669841 5.185138 5.311314 5.397811 6.559327 6.664391 6.156831 7.183527 2.799798 3.804670 2.812421 0.000000 9.540322 3.785201 3.464855 5.239837 2.178883 2.774440 3.719204 2.882721 1.091971 5.133183 4.029493 2.897695 4.242969 5.908500 5.953171 4.241753 7.231684 7.271053 5.215276 7.814337 2.438973 3.614652 3.778232 1.767115 0.000000 9.913754 3.520229 2.898235 5.075557 2.195422 3.499825 4.103255 2.801428 1.091770 5.507543 2.805387 2.866448 4.096160 5.982158 6.597852 4.164563 7.359062 7.874446 5.078792 8.189257 3.676127 4.312080 4.357687 1.768914 1.768588 0.000000 9.065121 2.550184 2.138816 5.561286 2.844474 4.022921 3.826406 3.717459 2.699152 4.951042 1.097116 4.414153 4.462599 5.083303 6.212372 5.550337 6.406466 7.345283 6.004867 7.412617 4.667431 4.759082 4.231584 2.590850 3.775579 2.381578 0.000000 8.946152 3.274620 2.065569 4.100520 2.747954 4.122119 4.341573 2.852462 3.234815 5.217142 1.091857 3.551978 3.226550 4.996224 6.586414 4.374305 6.218799 7.567742 4.572016 7.394948 4.929752 4.503665 5.080082 3.663517 4.196174 2.832940 1.790669 0.000000 8.047010 2.604847 2.074010 5.257802 3.425067 4.361546 3.935194 4.053519 3.989028 4.557451 1.090508 5.057257 4.229042 4.211698 5.910377 5.970444 5.361393 6.791205 6.015259 6.544201 5.282698 4.783906 4.622917 3.959627 5.062266 3.869619 1.778893 1.774357 0.000000 10.356728 5.029278 4.036181 3.873578 2.812201 3.878143 5.144583 2.161628 2.566195 6.323181 4.340692 1.082545 3.383173 6.695738 7.321862 2.145141 7.937582 8.477338 3.377343 8.735083 3.870211 4.231246 5.587946 3.640168 2.301895 2.386439 4.404256 3.908806 5.398589 0.000000 6.736718 3.698480 2.587194 2.057056 2.721548 3.028104 3.720229 2.154782 4.216838 3.870526 3.503865 3.372548 1.084563 3.385530 5.044895 3.797494 4.282037 5.694825 3.252315 5.358217 3.955458 2.483862 4.774896 4.826132 4.731572 4.570969 4.458217 3.335384 3.875448 4.293665 0.000000 4.879930 2.597028 2.578494 4.788175 3.603398 3.332548 2.722043 4.172271 4.910349 2.144711 3.519652 5.563800 3.727376 1.082973 3.384776 6.348855 2.150075 3.873907 5.979106 3.387225 4.373042 3.117099 3.708574 4.919187 5.662614 5.452877 4.365854 4.072430 3.298796 6.204151 2.744409 0.000000 4.870852 3.986402 4.974480 7.436118 4.965082 3.563913 2.724464 6.058561 5.586880 2.153038 6.239973 7.165773 6.280719 3.393091 1.085594 8.231892 3.869727 2.143158 8.307279 3.378953 3.604278 3.681154 2.423098 5.169291 5.762224 6.612166 6.474303 7.037561 6.450067 7.371431 5.704741 4.284571 0.000000 11.347090 6.966785 5.717652 3.369017 4.725626 5.661624 7.042593 3.397592 4.957149 7.927418 5.952935 2.160624 3.796403 7.997495 8.933042 1.083724 9.039120 9.881966 2.152378 9.916116 5.769697 5.583055 7.680314 6.047612 4.737121 4.690731 6.291060 5.185691 6.859807 2.483191 4.880247 7.420763 9.138245 0.000000 2.861866 4.916263 5.061328 6.262077 5.943406 5.333633 4.685875 6.312050 7.304730 3.408391 5.942077 7.675152 5.533540 2.156062 3.866753 8.238415 1.082594 3.400004 7.576368 2.149132 6.234470 4.800952 5.492153 7.285754 7.948269 7.913471 6.804456 6.416056 5.533840 8.427522 4.456429 2.489559 4.952229 9.319221 0.000000 2.862840 5.768952 6.607294 8.453454 6.847238 5.472319 4.681930 7.681825 7.766980 3.411710 7.861769 8.895225 7.487937 3.873391 2.160242 9.753660 3.401648 1.082469 9.512979 2.148331 5.710558 5.176038 4.714407 7.449215 8.009049 8.744578 8.312318 8.604599 7.831468 9.309832 6.693482 4.956334 2.477782 10.726542 4.288971 0.000000 10.350091 7.295430 5.940906 2.063324 5.354467 6.070567 7.330353 3.833142 6.202953 7.782628 6.297413 3.389372 3.253057 7.465065 8.800093 2.157645 8.218191 9.454334 1.086136 9.175979 6.481317 5.593715 8.207641 7.232634 6.242073 6.096691 7.000274 5.483749 6.929976 4.287726 4.114682 6.847936 9.259841 2.493832 8.250320 10.331474 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5813050 0.1559260 0.1374668 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= 1.07D-06 NBF= 550 NBsUse= 548 1.00D-06 EigRej= 7.44D-07 NBFU= 548 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= 565 565 565 565 565 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1265.07358983852 -1265.07358984 1 1.260490408042e+03 -6.207581371061e+03 2.060834953092e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605363551 LenY= 6605038081 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 4.2252 293.44 0.0054 0.000 76 77 0.69032 -1264.91831661 2 Singlet-A 4.3427 285.50 0.0043 0.000 76 78 0.69018 3 Singlet-A 4.6315 267.70 0.0084 0.000 76 79 0.67405 76 80 -0.15888 4 Singlet-A 4.6985 263.88 0.0297 0.000 76 79 0.15710 76 80 0.67415 5 Singlet-A 4.7770 259.55 0.0044 0.000 73 77 0.13641 74 77 0.64906 75 77 -0.18031 6 Singlet-A 4.9438 250.79 0.0001 0.000 73 78 0.12244 74 78 0.60082 74 79 -0.11337 74 80 0.21294 75 78 -0.17439 7 Singlet-A 5.1357 241.42 0.0118 0.000 72 78 0.13483 72 80 -0.26312 75 78 0.29490 75 79 0.50218 76 81 -0.11552 8 Singlet-A 5.1682 239.90 0.0039 0.000 75 79 0.10013 76 81 0.67951 76 84 -0.10719 9 Singlet-A 5.2050 238.20 0.0263 0.000 71 78 0.10994 73 77 -0.10995 74 77 0.20193 75 77 0.64182 10 Singlet-A 5.3603 231.30 0.0110 0.000 71 78 0.17618 72 78 -0.10092 73 77 -0.35177 74 78 0.11485 75 77 -0.16398 75 78 0.44807 75 79 -0.23961 PT38484.300S Fri Nov 26 07:44:04 2021 GINC-DUBNIO PAULAPLA 26-Nov-2021 0 Electronic spectrum pyrisoxazole_RS CONF26 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1265.0735898 RMSD=3.642e-09 PG=C01 [X(C16H17Cl1N2O1)] 0 -5.084017223 -2.4384625187 -0.3985538834 0 1.6162499023 -1.5344787589 -0.4865444978 0 1.7921082717 -0.1404781123 -0.8739019536 0 0.5883145292 3.8178885569 -0.6287582942 0 2.1516372647 0.5245357538 0.4149866523 0 1.0500431385 -0.0914730499 1.3161688372 0 0.801436821 -1.4958011123 0.6938833551 0 1.9736868217 2.0283162084 0.2359268443 0 3.5436713314 0.127536289 0.9355596176 0 -0.6586649803 -1.7614287797 0.3980109148 0 2.7987477985 -0.1406950422 -1.9216461206 0 2.8806763079 2.9702445511 0.7194020757 0 0.8411818603 2.5237869484 -0.4315615531 0 -1.2524457502 -1.2707028676 -0.7686349875 0 -1.4436531309 -2.4681764832 1.3095852725 0 2.6281871679 4.3274603924 0.525145723 0 -2.6053723211 -1.4767856821 -1.0183685572 0 -2.8023633643 -2.6780310384 1.0770824637 0 1.4740564455 4.7017134973 -0.1535772257 0 -3.370287702 -2.1767999671 -0.088273472 0 1.3651447952 -0.1487034325 2.3586052423 0 0.1395205895 0.5040675808 1.2711598921 0 1.189046736 -2.2867794698 1.3412051666 0 3.6351335177 -0.9597774171 0.9344639951 0 3.6879597591 0.4787822213 1.9593799524 0 4.3448881024 0.5388209662 0.3184220051 0 3.7192783446 -0.6660586563 -1.6383074979 0 3.0263666549 0.8995658609 -2.1628906595 0 2.376862039 -0.6218139362 -2.8046777798 0 3.7775378524 2.6645021137 1.242914405 0 0.1124492223 1.8268749579 -0.8309862495 0 -0.6433192157 -0.7297821678 -1.4822169929 0 -0.9954040699 -2.8685580253 2.2136219848 0 3.3167104395 5.0793016355 0.8927428412 0 -3.0653265736 -1.100333589 -1.9232091483 0 -3.4089231976 -3.22910992 1.7842860512 0 1.2462156973 5.749768019 -0.3249296811 Gaussian 16 26-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 geom=checkguess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 271.63699999999983 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/gas/CONF26/op #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point pyrisoxazole_RS CONF26 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 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 1621.2234822658 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 -0.0410621771 0.000000 6.761546 0.000000 7.265521 1.457467 0.000000 8.448093 5.452037 4.144621 0.000000 7.861037 2.310614 1.494235 3.792038 0.000000 6.787881 2.377526 2.312893 4.390791 1.550840 0.000000 6.059752 1.434861 2.297016 5.479973 2.445932 1.556015 0.000000 8.376507 3.652839 2.443023 2.422706 1.524823 2.552165 3.742098 0.000000 9.099517 2.915412 2.532579 4.979952 1.538299 2.531997 3.195854 2.562675 0.000000 4.547157 2.451363 3.201802 5.808442 3.622668 2.559580 1.513273 4.617111 4.638618 0.000000 8.350900 2.323887 1.452959 4.714654 2.514187 3.680195 3.559011 3.168668 2.964875 4.467806 0.000000 9.692279 4.831730 3.660627 2.791229 2.570148 3.616831 4.926404 1.394133 2.926991 5.917682 4.081641 0.000000 7.728712 4.131982 2.863256 1.333239 2.535930 3.152423 4.174362 1.404849 3.861928 4.615279 3.626552 2.384026 0.000000 4.022631 2.894576 3.249277 5.413107 4.026366 3.322416 2.531415 4.722351 5.278455 1.398017 4.361023 6.105947 4.346843 0.000000 4.021302 3.668907 4.544882 6.884815 4.762641 3.444892 2.522901 5.748861 5.634805 1.395230 5.818590 6.973132 5.759493 2.406139 0.000000 10.300924 6.034059 4.755926 2.398382 3.834250 4.758490 6.105396 2.407921 4.318091 6.920559 5.097087 1.394102 2.713285 6.933442 7.960899 0.000000 2.729958 4.255380 4.598307 6.195564 5.356205 4.553155 3.812941 5.901422 6.648490 2.424216 5.639642 7.272734 5.312971 1.391132 2.784208 7.966295 0.000000 2.727790 4.824602 5.599525 7.523534 5.936070 4.646341 3.812071 6.757803 6.939985 2.428321 6.841264 8.020467 6.527660 2.790966 1.394342 8.881015 2.423368 0.000000 9.697962 6.246694 4.905797 1.338463 4.269800 5.031359 6.291247 2.747435 5.137375 6.828247 5.322574 2.395549 2.284988 6.594078 7.877893 1.390233 7.454090 8.617594 0.000000 1.761139 5.043486 5.604833 7.204092 6.167831 5.085309 4.298699 6.807802 7.359418 2.786019 6.750109 8.137503 6.320589 2.401907 2.398089 8.869238 1.392908 1.389901 8.413435 0.000000 7.378117 3.174634 3.260593 5.026098 2.202152 1.090522 2.214438 3.100887 2.616743 3.246632 4.513960 3.835578 3.898945 4.229692 3.790745 4.999289 5.378918 5.040627 5.463467 5.703044 0.000000 6.223486 3.070167 2.783483 3.846104 2.186793 1.088920 2.184229 2.599848 3.441315 2.555771 4.204904 3.728324 2.733287 3.041076 3.367811 4.622589 4.086583 4.337983 4.629373 4.621024 1.763747 0.000000 6.511613 2.022159 3.142768 6.442717 3.112548 2.199845 1.093121 4.522980 3.396723 2.140011 4.224099 5.557387 5.138605 3.383005 2.639131 6.818009 4.541068 4.019228 7.152247 4.779439 2.374338 2.982489 0.000000 8.943547 2.534845 2.708908 5.878168 2.161898 2.753606 2.893966 3.489565 1.091154 4.400810 3.086714 4.007559 4.669841 5.185138 5.311314 5.397811 6.559327 6.664391 6.156831 7.183527 2.799798 3.804670 2.812421 0.000000 9.540322 3.785201 3.464855 5.239837 2.178883 2.774440 3.719204 2.882721 1.091971 5.133183 4.029493 2.897695 4.242969 5.908500 5.953171 4.241753 7.231684 7.271053 5.215276 7.814337 2.438973 3.614652 3.778232 1.767115 0.000000 9.913754 3.520229 2.898235 5.075557 2.195422 3.499825 4.103255 2.801428 1.091770 5.507543 2.805387 2.866448 4.096160 5.982158 6.597852 4.164563 7.359062 7.874446 5.078792 8.189257 3.676127 4.312080 4.357687 1.768914 1.768588 0.000000 9.065121 2.550184 2.138816 5.561286 2.844474 4.022921 3.826406 3.717459 2.699152 4.951042 1.097116 4.414153 4.462599 5.083303 6.212372 5.550337 6.406466 7.345283 6.004867 7.412617 4.667431 4.759082 4.231584 2.590850 3.775579 2.381578 0.000000 8.946152 3.274620 2.065569 4.100520 2.747954 4.122119 4.341573 2.852462 3.234815 5.217142 1.091857 3.551978 3.226550 4.996224 6.586414 4.374305 6.218799 7.567742 4.572016 7.394948 4.929752 4.503665 5.080082 3.663517 4.196174 2.832940 1.790669 0.000000 8.047010 2.604847 2.074010 5.257802 3.425067 4.361546 3.935194 4.053519 3.989028 4.557451 1.090508 5.057257 4.229042 4.211698 5.910377 5.970444 5.361393 6.791205 6.015259 6.544201 5.282698 4.783906 4.622917 3.959627 5.062266 3.869619 1.778893 1.774357 0.000000 10.356728 5.029278 4.036181 3.873578 2.812201 3.878143 5.144583 2.161628 2.566195 6.323181 4.340692 1.082545 3.383173 6.695738 7.321862 2.145141 7.937582 8.477338 3.377343 8.735083 3.870211 4.231246 5.587946 3.640168 2.301895 2.386439 4.404256 3.908806 5.398589 0.000000 6.736718 3.698480 2.587194 2.057056 2.721548 3.028104 3.720229 2.154782 4.216838 3.870526 3.503865 3.372548 1.084563 3.385530 5.044895 3.797494 4.282037 5.694825 3.252315 5.358217 3.955458 2.483862 4.774896 4.826132 4.731572 4.570969 4.458217 3.335384 3.875448 4.293665 0.000000 4.879930 2.597028 2.578494 4.788175 3.603398 3.332548 2.722043 4.172271 4.910349 2.144711 3.519652 5.563800 3.727376 1.082973 3.384776 6.348855 2.150075 3.873907 5.979106 3.387225 4.373042 3.117099 3.708574 4.919187 5.662614 5.452877 4.365854 4.072430 3.298796 6.204151 2.744409 0.000000 4.870852 3.986402 4.974480 7.436118 4.965082 3.563913 2.724464 6.058561 5.586880 2.153038 6.239973 7.165773 6.280719 3.393091 1.085594 8.231892 3.869727 2.143158 8.307279 3.378953 3.604278 3.681154 2.423098 5.169291 5.762224 6.612166 6.474303 7.037561 6.450067 7.371431 5.704741 4.284571 0.000000 11.347090 6.966785 5.717652 3.369017 4.725626 5.661624 7.042593 3.397592 4.957149 7.927418 5.952935 2.160624 3.796403 7.997495 8.933042 1.083724 9.039120 9.881966 2.152378 9.916116 5.769697 5.583055 7.680314 6.047612 4.737121 4.690731 6.291060 5.185691 6.859807 2.483191 4.880247 7.420763 9.138245 0.000000 2.861866 4.916263 5.061328 6.262077 5.943406 5.333633 4.685875 6.312050 7.304730 3.408391 5.942077 7.675152 5.533540 2.156062 3.866753 8.238415 1.082594 3.400004 7.576368 2.149132 6.234470 4.800952 5.492153 7.285754 7.948269 7.913471 6.804456 6.416056 5.533840 8.427522 4.456429 2.489559 4.952229 9.319221 0.000000 2.862840 5.768952 6.607294 8.453454 6.847238 5.472319 4.681930 7.681825 7.766980 3.411710 7.861769 8.895225 7.487937 3.873391 2.160242 9.753660 3.401648 1.082469 9.512979 2.148331 5.710558 5.176038 4.714407 7.449215 8.009049 8.744578 8.312318 8.604599 7.831468 9.309832 6.693482 4.956334 2.477782 10.726542 4.288971 0.000000 10.350091 7.295430 5.940906 2.063324 5.354467 6.070567 7.330353 3.833142 6.202953 7.782628 6.297413 3.389372 3.253057 7.465065 8.800093 2.157645 8.218191 9.454334 1.086136 9.175979 6.481317 5.593715 8.207641 7.232634 6.242073 6.096691 7.000274 5.483749 6.929976 4.287726 4.114682 6.847936 9.259841 2.493832 8.250320 10.331474 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5813050 0.1559260 0.1374668 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= 1.11D-06 NBF= 941 NBsUse= 937 1.00D-06 EigRej= 7.54D-07 NBFU= 937 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= 1045 1045 1045 1045 1045 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1265.07817389643 -1265.13303571604 -0.054861819608 -1265.13295246674 0.000083249300 -1265.13331782319 -0.000365356449 -1265.13335638670 -0.000038563518 -1265.13336205131 -0.000005664601 -1265.13336257584 -0.000000524537 -1265.13336260621 -0.000000030367 -1265.13336260807 -0.000000001858 -1265.13336260846 -0.000000000394 -1265.13336260863 -0.000000000163 -1265.13336260852 0.000000000107 -1265.13336261 12 1.260224830299e+03 -6.207650952028e+03 2.061110339032e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6603750639 LenY= 6602623857 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. PT41351.400S Fri Nov 26 08:27:13 2021 GINC-DUBNIO PAULAPLA 26-Nov-2021 0 Single Point pyrisoxazole_RS CONF26 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1265.1333626 RMSD=5.012e-09 Dipole=1.7171368,0.1891023,0.9098486 Quadrupole=-1.0803746,-2.6377315,3.7181061,3.5892138,1.0782838,-1.0554247 PG=C01 [X(C16H17Cl1N2O1)] 0 -5.084017223 -2.4384625187 -0.3985538834 0 1.6162499023 -1.5344787589 -0.4865444978 0 1.7921082717 -0.1404781123 -0.8739019536 0 0.5883145292 3.8178885569 -0.6287582942 0 2.1516372647 0.5245357538 0.4149866523 0 1.0500431385 -0.0914730499 1.3161688372 0 0.801436821 -1.4958011123 0.6938833551 0 1.9736868217 2.0283162084 0.2359268443 0 3.5436713314 0.127536289 0.9355596176 0 -0.6586649803 -1.7614287797 0.3980109148 0 2.7987477985 -0.1406950422 -1.9216461206 0 2.8806763079 2.9702445511 0.7194020757 0 0.8411818603 2.5237869484 -0.4315615531 0 -1.2524457502 -1.2707028676 -0.7686349875 0 -1.4436531309 -2.4681764832 1.3095852725 0 2.6281871679 4.3274603924 0.525145723 0 -2.6053723211 -1.4767856821 -1.0183685572 0 -2.8023633643 -2.6780310384 1.0770824637 0 1.4740564455 4.7017134973 -0.1535772257 0 -3.370287702 -2.1767999671 -0.088273472 0 1.3651447952 -0.1487034325 2.3586052423 0 0.1395205895 0.5040675808 1.2711598921 0 1.189046736 -2.2867794698 1.3412051666 0 3.6351335177 -0.9597774171 0.9344639951 0 3.6879597591 0.4787822213 1.9593799524 0 4.3448881024 0.5388209662 0.3184220051 0 3.7192783446 -0.6660586563 -1.6383074979 0 3.0263666549 0.8995658609 -2.1628906595 0 2.376862039 -0.6218139362 -2.8046777798 0 3.7775378524 2.6645021137 1.242914405 0 0.1124492223 1.8268749579 -0.8309862495 0 -0.6433192157 -0.7297821678 -1.4822169929 0 -0.9954040699 -2.8685580253 2.2136219848 0 3.3167104395 5.0793016355 0.8927428412 0 -3.0653265736 -1.100333589 -1.9232091483 0 -3.4089231976 -3.22910992 1.7842860512 0 1.2462156973 5.749768019 -0.3249296811