Gaussian 16 GINC-DUBNIO PAULAPLA Optimization pyrisoxazole_RS CONF14 gas EM64L-G16RevC.01 24-Nov-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 37 37 76 76 550 (5D, 7F) 6-311+G(d,p) 105 105 C1[X(C16H17ClN2O)] C1[X(C16H17ClN2O)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 271.63699999999983 0 1 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;1;3;4;2;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nCl0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.9717,-1.2929,-.1428;1.6004,-.9172,-1.1871;2.7921,-.2879,-.8087;.2105,3.1932,1.2814;2.4764,.2671,.5082;1.6564,-.8653,1.1629;1.0338,-1.574,-.0526;1.6431,1.5263,.3081;3.7265,.6334,1.3016;-.4661,-1.4938,-.1237;3.8833,-1.2411,-.8637;1.5973,2.1999,-.9054;.9309,2.0867,1.365;-1.2278,-2.5426,.3767;-1.1229,-.3819,-.6408;.84,3.3555,-1.0088;-2.6125,-2.4899,.3818;-2.5065,-.3171,-.6469;.1619,3.8106,.1107;-3.2449,-1.3711,-.1333;2.3162,-1.5409,1.7115;.9044,-.5123,1.8658;1.322,-2.6337,-.0511;3.4429,1.0984,2.2449;4.3379,1.3521,.7551;4.3364,-.2387,1.538;4.8239,-.7151,-.7098;3.9078,-1.6683,-1.8641;3.8276,-2.0642,-.1382;2.14,1.8127,-1.7565;.9389,1.6138,2.3432;-.7367,-3.4253,.7695;-.5589,.4452,-1.0476;.7766,3.8953,-1.9439;-3.1927,-3.3137,.7736;-3.0078,.5513,-1.051;-.4407,4.711,.0651; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2898084/Gau-65610.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2898084/" chk=/home/paulapla/almacen/ADAMA/censo_results/pyrisoxazole_RS/gas/CONF14/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 CONF14 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 1.7286 1.3998 1.4282 1.4635 1.4499 1.323 1.3244 1.5438 1.5232 1.5253 1.5387 1.0921 1.0882 1.5037 1.0982 1.3887 1.3922 1.0892 1.0904 1.0902 1.3895 1.391 1.0886 1.0881 1.0985 1.3855 1.0811 1.0865 1.3856 1.0838 1.3851 1.0806 1.3857 1.0816 1.3846 1.0811 1.3856 1.0811 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 18 109.256 103.298 109.566 116.4713 117.7569 102.5986 108.2596 112.4784 111.8094 113.0055 108.551 102.5756 110.2406 113.7676 110.8763 112.3332 107.0832 104.7847 109.4876 109.9157 114.6121 109.7058 108.2633 122.2639 120.8602 116.8231 109.8558 110.9213 112.281 107.3739 107.4248 108.8025 119.3053 122.0855 118.5816 109.0988 108.0533 115.4268 107.4674 108.2142 108.3097 119.194 119.8433 120.9587 124.5597 115.1455 120.2947 121.3594 119.7915 118.8486 120.7075 120.3523 118.9399 118.7599 120.8466 120.3934 119.0654 120.5756 120.3565 119.6793 120.1598 120.1609 122.8928 116.4018 120.7047 119.6651 119.7311 120.6031 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 -40.1829 84.5746 21.4947 144.8827 -96.3153 40.9383 -77.3958 162.6649 -79.2018 162.4641 42.5248 171.8772 55.3286 -66.0586 -71.3994 172.052 50.6648 0.0605 -179.8305 -0.7473 179.5628 -27.3984 90.7266 -148.9759 88.4022 -153.4728 -33.1753 -148.7651 -30.6401 89.6574 -18.2731 164.4544 -130.5708 52.1567 104.0976 -73.1749 176.4605 57.9094 -64.0648 -67.9366 173.5123 51.5381 56.6901 -61.861 176.1648 4.6788 -115.3481 122.6317 -112.996 126.9771 4.957 127.2306 7.2037 -114.8164 146.7476 -35.1893 -95.8748 82.1883 26.9269 -155.0099 -178.6546 2.0675 -1.2781 179.4439 178.3667 -1.7475 0.951 -179.1632 177.3808 -2.8605 -0.7505 179.0082 -177.5747 2.6189 0.5019 -179.3045 0.6789 -179.3169 179.9485 -0.0473 0.5186 179.9474 -179.2423 0.1865 -0.0317 -179.9998 179.7773 -0.1907 0.3779 -179.9451 -179.6263 0.0507 179.6586 -0.0295 0.2285 -179.4596 -179.8976 -0.2097 0.0705 179.7583 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1675.9380236264 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= 1.30D-06 NBF= 550 NBsUse= 548 1.00D-06 EigRej= 9.10D-07 NBFU= 548 Berny optimization. local minimum Step number 14 out of a maximum of 217 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00056 0.00425 0.00465 0.00641 0.00891 0.01337 0.01538 0.01696 0.02184 0.02233 0.02248 0.02252 0.02271 0.02278 0.02280 0.02283 0.02285 0.02287 0.02300 0.02310 0.02391 0.02434 0.02603 0.03601 0.03882 0.04549 0.05058 0.05399 0.05586 0.05766 0.05835 0.06860 0.07124 0.07498 0.07901 0.08274 0.08603 0.08927 0.12248 0.14125 0.15302 0.15829 0.15935 0.15998 0.16000 0.16000 0.16001 0.16006 0.16010 0.16018 0.16024 0.16037 0.16148 0.16264 0.18278 0.19571 0.20941 0.21739 0.22017 0.22109 0.23241 0.23339 0.23967 0.24735 0.24993 0.25844 0.26990 0.27996 0.30109 0.30367 0.32025 0.32640 0.33471 0.33901 0.33997 0.34560 0.34770 0.34809 0.34927 0.35014 0.35095 0.35153 0.35264 0.35499 0.35549 0.35787 0.35835 0.35863 0.35929 0.36061 0.36673 0.38823 0.41708 0.43364 0.43540 0.43687 0.45923 0.46958 0.47429 0.47838 0.48105 0.48330 0.51036 0.58628 0.60083 -4.55845766e-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 3.32661 2.70749 2.75659 2.80074 2.76528 2.52250 2.52680 2.94740 2.90128 2.90092 2.92517 2.06319 2.05599 2.84858 2.06995 2.63481 2.64471 2.06159 2.06451 2.06265 2.63742 2.64356 2.06072 2.05858 2.07854 2.63075 2.04433 2.05489 2.63444 2.05064 2.62754 2.04409 2.63149 2.04827 2.62628 2.04542 2.63216 2.04555 2.05257 1.89383 1.79534 1.89714 2.03429 2.04790 1.79981 1.88901 1.95459 1.94395 1.97170 1.90204 1.80731 1.92513 1.96735 1.92995 1.95298 1.88138 1.82254 1.89810 1.89732 2.02187 1.91994 1.89975 2.13657 2.10342 2.04301 1.91361 1.92707 1.95210 1.88186 1.88251 1.90485 2.09735 2.11238 2.07312 1.89974 1.86948 1.99878 1.89154 1.90178 1.89984 2.07911 2.08162 2.12228 2.17447 2.01057 2.09813 2.11419 2.09122 2.07777 2.10872 2.08869 2.08572 2.07507 2.10876 2.09936 2.07536 2.11014 2.09766 2.08119 2.10646 2.09553 2.14678 2.02852 2.10789 2.08495 2.08452 2.11370 -0.72379 1.44312 0.43134 2.59975 -1.61748 0.69680 -1.36431 2.82182 -1.37667 2.84541 0.74835 2.98486 0.94319 -1.16521 -1.28088 2.96064 0.85224 0.00097 -3.13619 -0.00565 3.13557 -0.43321 1.63216 -2.54715 1.58902 -2.62879 -0.52492 -2.54665 -0.48128 1.62260 -0.19994 2.96257 -2.16664 0.99586 1.92968 -1.19100 3.07599 1.00502 -1.11980 -1.18405 3.02816 0.90334 0.98656 -1.08442 3.07395 0.01758 -2.06924 2.05076 -2.04445 2.15192 -0.01126 2.14118 0.05436 -2.10882 2.32973 -0.83979 -1.90833 1.20533 0.26531 -2.90421 -3.13131 0.03024 -0.00995 -3.13158 3.12859 -0.01764 0.00683 -3.13941 3.10097 -0.04339 -0.01332 3.12551 -3.10643 0.04630 0.00762 -3.12284 0.00585 -3.13150 3.12701 -0.01035 0.00859 -3.14104 -3.13026 0.00329 0.00263 -3.14029 3.13311 -0.00981 0.00227 -3.13894 3.13965 -0.00156 3.13847 0.00201 0.00486 -3.13160 3.13918 -0.00755 -0.00110 3.13536 0.00000 -0.00000 0.00002 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 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 -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 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 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0.00002 -0.00001 -0.00004 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00003 0.00001 0.00001 0.00000 0.00007 -0.00000 -0.00005 -0.00002 -0.00000 0.00002 -0.00000 -0.00002 0.00002 0.00002 -0.00003 -0.00002 -0.00004 -0.00002 0.00004 0.00003 0.00000 0.00003 -0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 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 -0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00003 0.00001 0.00003 0.00000 0.00001 0.00003 -0.00001 -0.00004 -0.00002 -0.00006 -0.00001 -0.00001 -0.00001 0.00003 0.00003 0.00003 -0.00000 0.00003 0.00002 -0.00000 0.00001 0.00004 -0.00001 0.00007 0.00011 0.00005 0.00002 0.00005 -0.00001 -0.00013 -0.00022 -0.00015 -0.00024 -0.00009 -0.00018 0.00004 0.00003 0.00004 0.00003 0.00003 0.00003 -0.00005 -0.00005 -0.00005 -0.00001 0.00002 -0.00004 -0.00003 0.00000 -0.00005 -0.00002 0.00001 -0.00004 -0.00034 -0.00035 -0.00036 -0.00037 -0.00029 -0.00031 -0.00005 -0.00007 0.00004 0.00002 0.00006 0.00003 -0.00003 -0.00006 -0.00000 -0.00001 0.00001 0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00002 -0.00002 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 3.32662 2.70746 2.75668 2.80074 2.76528 2.52250 2.52679 2.94739 2.90130 2.90092 2.92514 2.06320 2.05601 2.84856 2.06995 2.63482 2.64471 2.06159 2.06451 2.06265 2.63743 2.64356 2.06072 2.05858 2.07855 2.63075 2.04433 2.05489 2.63444 2.05064 2.62755 2.04409 2.63150 2.04827 2.62628 2.04542 2.63216 2.04555 2.05258 1.89382 1.79534 1.89717 2.03430 2.04790 1.79982 1.88909 1.95459 1.94390 1.97169 1.90204 1.80733 1.92513 1.96733 1.92997 1.95300 1.88135 1.82252 1.89806 1.89730 2.02190 1.91996 1.89975 2.13661 2.10340 2.04300 1.91362 1.92706 1.95210 1.88186 1.88250 1.90485 2.09736 2.11237 2.07312 1.89976 1.86948 1.99878 1.89153 1.90178 1.89984 2.07911 2.08163 2.12227 2.17447 2.01058 2.09812 2.11420 2.09121 2.07777 2.10872 2.08871 2.08570 2.07507 2.10875 2.09936 2.07536 2.11014 2.09766 2.08119 2.10646 2.09553 2.14677 2.02853 2.10788 2.08495 2.08452 2.11370 -0.72380 1.44315 0.43135 2.59978 -1.61748 0.69681 -1.36427 2.82181 -1.37672 2.84539 0.74829 2.98485 0.94319 -1.16522 -1.28085 2.96067 0.85226 0.00097 -3.13616 -0.00563 3.13557 -0.43320 1.63220 -2.54717 1.58910 -2.62869 -0.52486 -2.54663 -0.48123 1.62259 -0.20008 2.96234 -2.16680 0.99562 1.92958 -1.19118 3.07603 1.00505 -1.11976 -1.18402 3.02819 0.90337 0.98651 -1.08447 3.07390 0.01757 -2.06922 2.05073 -2.04448 2.15192 -0.01132 2.14116 0.05438 -2.10886 2.32939 -0.84014 -1.90870 1.20496 0.26501 -2.90452 -3.13135 0.03017 -0.00991 -3.13157 3.12865 -0.01762 0.00680 -3.13947 3.10097 -0.04339 -0.01331 3.12552 -3.10643 0.04631 0.00761 -3.12284 0.00583 -3.13152 3.12701 -0.01034 0.00859 -3.14105 -3.13026 0.00329 0.00264 -3.14028 3.13310 -0.00982 0.00226 -3.13893 3.13963 -0.00155 3.13847 0.00201 0.00486 -3.13160 3.13918 -0.00755 -0.00110 3.13536 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000002 0.001099 0.000196 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.325169e-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 1.7604 1.4327 1.4587 1.4821 1.4633 1.3349 1.3371 1.5597 1.5353 1.5351 1.5479 1.0918 1.088 1.5074 1.0954 1.3943 1.3995 1.0909 1.0925 1.0915 1.3957 1.3989 1.0905 1.0894 1.0999 1.3921 1.0818 1.0874 1.3941 1.0852 1.3904 1.0817 1.3925 1.0839 1.3898 1.0824 1.3929 1.0825 1.0862 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 108.5085 102.8655 108.698 116.5561 117.3358 103.1216 108.2324 111.9898 111.3801 112.9703 108.9791 103.5512 110.3017 112.7211 110.5777 111.8975 107.7954 104.4236 108.7531 108.7083 115.8444 110.0042 108.8477 122.4167 120.5174 117.0557 109.6416 110.4128 111.8471 107.8228 107.8597 109.1397 120.1693 121.0307 118.7811 108.8473 107.1132 114.5218 108.377 108.9642 108.8527 119.1241 119.2681 121.5976 124.588 115.1974 120.2141 121.1344 119.8179 119.0475 120.8209 119.6734 119.5027 118.8925 120.8228 120.2842 118.9096 120.902 120.1869 119.2437 120.6914 120.0648 123.0013 116.2255 120.7732 119.4591 119.4344 121.1059 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -41.4703 82.6849 24.7139 148.9548 -92.6747 39.9237 -78.1691 161.6786 -78.8775 163.0297 42.8774 171.0197 54.0409 -66.7617 -73.389 169.6322 48.8296 0.0555 -179.6902 -0.3239 179.6549 -24.8213 93.5157 -145.9411 91.0444 -150.6187 -30.0754 -145.9121 -27.5751 92.9681 -11.4558 169.7426 -124.1396 57.0588 110.5623 -68.2393 176.2414 57.5834 -64.1599 -67.841 173.501 51.7577 56.5256 -62.1324 176.1243 1.0072 -118.5587 117.5001 -117.1382 123.2959 -0.6453 122.6807 3.1148 -120.8264 133.4836 -48.1165 -109.3394 69.0605 15.201 -166.3991 -179.4107 1.7328 -0.5699 -179.4265 179.2553 -1.011 0.3912 -179.875 177.6723 -2.4858 -0.7634 179.0785 -177.9852 2.6528 0.4365 -178.9255 0.3353 -179.422 179.1642 -0.593 0.4922 -179.9685 -179.3509 0.1885 0.1507 -179.9252 179.5138 -0.5621 0.1298 -179.848 179.8884 -0.0894 179.821 0.1154 0.2784 -179.4273 179.8616 -0.4326 -0.0629 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0431619163 0 0 0 0 0 0 0 0 0 0 0 0 0 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 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0.4827192 0.2020837 0.1591648 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 567 567 567 567 567 MxSgAt= 37 MxSgA2= 37. 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= 1.42D-06 NBF= 550 NBsUse= 548 1.00D-06 EigRej= 7.48D-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= 567 567 567 567 567 MxSgAt= 37 MxSgA2= 37. 1 1.25378199e+00 -1.15647647e+00 1.68688533e-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 -0.014592405 0.000696028 -0.000056651 -0.009460413 -0.002855417 -0.016392023 0.014209853 0.008073763 -0.003794440 -0.006377778 0.004557191 0.010165297 0.001127437 0.003683609 0.005951374 -0.000583777 -0.002422069 0.007598905 -0.006227318 -0.009536930 0.008472257 0.000047899 0.000774506 -0.000554584 0.004733640 0.000880993 0.003524090 0.001773745 -0.000939032 -0.001089367 0.007908032 -0.004761628 -0.001883862 0.002589941 -0.000949293 -0.004802431 0.002588756 -0.006879528 0.005749758 0.001926513 -0.004747459 0.002091731 0.002417056 0.004817419 -0.001741105 0.000158961 0.002004537 -0.004428872 -0.001857028 -0.004562740 0.002287955 -0.001486815 0.004753136 -0.002440381 -0.003286428 0.007365622 -0.005228272 0.006172366 -0.000109253 0.000199793 0.000358532 -0.000190340 -0.000483136 -0.000104952 0.000315549 -0.000851668 0.000693455 0.000802122 -0.001072752 -0.001175532 0.000614727 0.001039990 0.000479725 0.000941998 -0.001411796 0.000320335 -0.001204284 -0.000076669 0.000968149 0.001149075 0.000129127 -0.001401578 -0.000154256 -0.001378003 -0.001733017 -0.000825055 0.001417682 0.000254400 -0.001580771 -0.000097394 0.000349115 -0.000552378 0.000520633 0.000709682 -0.001008429 0.000375984 0.001633627 -0.000417059 -0.000114829 -0.000109270 0.000862093 -0.001408217 -0.001046085 -0.000633521 0.000297028 -0.001036396 0.000722256 -0.000306033 -0.000942424 0.001314818 -0.000209121 0.016392023 0.004144383 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1265.07474569992 -1265.07477607046 -0.000030370544 -1265.07477613605 -0.000000065594 -1265.07477641305 -0.000000276996 -1265.07477641886 -0.000000005807 -1265.07477642367 -0.000000004811 -1265.07477642381 -0.000000000146 -1265.07477642399 -0.000000000172 -1265.07477642414 -0.000000000151 -1265.07477642388 0.000000000260 -1265.07477642 10 1.260491082714e+03 -6.280123655814e+03 2.097089801266e+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) PT129598.100S 2021-11-24T11:07:00.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 Cl O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.397891 -0.066698 0.265523 -0.030098 -0.179305 -0.348083 -0.364996 0.131583 -0.429617 0.431241 -0.071627 -0.077504 -0.629459 -0.344096 -0.412903 -0.097094 -0.597999 -0.415623 -0.217787 0.531223 0.153679 0.158323 0.143270 0.162988 0.173700 0.162880 0.155613 0.174304 0.147285 0.148694 0.120558 0.110668 0.172014 0.126596 0.142787 0.140620 0.131445 -0.00000 -101.55401 -19.15926 -14.36952 -14.31541 -10.24219 -10.24129 -10.23996 -10.21231 -10.20994 -10.20453 -10.19604 -10.19550 -10.19285 -10.19223 -10.19106 -10.19075 -10.19074 -10.18699 -10.18680 -10.18482 -9.46857 -7.23312 -7.22343 -7.22310 -1.09057 -0.95105 -0.89957 -0.88505 -0.85113 -0.82503 -0.80274 -0.77319 -0.76682 -0.75022 -0.72519 -0.70295 -0.64665 -0.64135 -0.63316 -0.62536 -0.59341 -0.57778 -0.54256 -0.52343 -0.50961 -0.50229 -0.49415 -0.49329 -0.47266 -0.46899 -0.45715 -0.45143 -0.44251 -0.44007 -0.43021 -0.41982 -0.41489 -0.40867 -0.40550 -0.39936 -0.39778 -0.38995 -0.38277 -0.36822 -0.36538 -0.35524 -0.35041 -0.33495 -0.31747 -0.30046 -0.29056 -0.27289 -0.26669 -0.26403 -0.25036 -0.24613 -0.03861 -0.03253 -0.02914 -0.02765 -0.01156 0.00292 0.00473 0.01196 0.01480 0.01961 0.02699 0.02997 0.03658 0.03902 0.04269 0.04765 0.05267 0.05478 0.05776 0.06309 0.06360 0.06871 0.07489 0.07971 0.08127 0.08224 0.08865 0.09183 0.09425 0.09978 0.10445 0.10692 0.11010 0.11796 0.12010 0.12267 0.12356 0.12678 0.13082 0.13275 0.13536 0.14249 0.14528 0.14931 0.15212 0.15245 0.15517 0.15992 0.16129 0.16615 0.16989 0.17363 0.17632 0.17813 0.17905 0.18188 0.18326 0.18618 0.19068 0.19447 0.19653 0.19859 0.20145 0.20644 0.20858 0.21035 0.21479 0.21568 0.21743 0.22234 0.22795 0.22993 0.23240 0.23622 0.23821 0.24045 0.24410 0.24643 0.25232 0.25413 0.25783 0.26069 0.26442 0.26764 0.27229 0.27423 0.27951 0.28228 0.28527 0.28934 0.29420 0.29710 0.30040 0.30490 0.31130 0.31399 0.32080 0.32221 0.32729 0.32960 0.33007 0.33902 0.34191 0.34535 0.34823 0.35201 0.35641 0.36482 0.37574 0.38119 0.38914 0.39565 0.40089 0.40602 0.41929 0.42972 0.43574 0.44320 0.44873 0.45668 0.45999 0.46653 0.47983 0.48943 0.50082 0.50378 0.50967 0.51650 0.51821 0.52483 0.53081 0.53716 0.54016 0.55560 0.55840 0.56229 0.56842 0.57830 0.58349 0.58705 0.60003 0.60500 0.60781 0.61106 0.61574 0.62758 0.63709 0.63744 0.64082 0.64792 0.65161 0.65286 0.66096 0.66570 0.67047 0.67267 0.67543 0.68344 0.68390 0.69345 0.70018 0.70393 0.71285 0.71385 0.71613 0.72270 0.73032 0.73396 0.74237 0.74383 0.75516 0.75643 0.75852 0.76976 0.77354 0.78816 0.80024 0.80268 0.80600 0.81841 0.81987 0.83723 0.84350 0.84895 0.85201 0.85954 0.86479 0.86826 0.87546 0.88529 0.89226 0.89728 0.90940 0.91419 0.92893 0.93788 0.94354 0.95374 0.95818 0.96240 0.97545 0.98668 0.98914 1.00795 1.01958 1.02075 1.03699 1.03945 1.05099 1.05715 1.06297 1.06527 1.07586 1.08893 1.09895 1.10498 1.12227 1.13304 1.14777 1.15940 1.16515 1.17102 1.19284 1.20771 1.21479 1.22251 1.24647 1.24728 1.26184 1.28142 1.29600 1.30193 1.31166 1.33155 1.33987 1.35928 1.37830 1.38432 1.42022 1.43498 1.44257 1.45053 1.47724 1.48215 1.49113 1.49620 1.50488 1.51342 1.52152 1.53431 1.54138 1.55179 1.55576 1.56254 1.56536 1.57035 1.58429 1.58512 1.59087 1.59374 1.61010 1.61522 1.61591 1.62154 1.63914 1.64171 1.66016 1.66364 1.68581 1.68764 1.69327 1.70454 1.71172 1.72391 1.72941 1.75360 1.76021 1.76329 1.77710 1.78648 1.78933 1.79237 1.80193 1.81305 1.82128 1.82797 1.84797 1.85683 1.86983 1.87937 1.88147 1.88477 1.90854 1.91344 1.92178 1.93093 1.93942 1.94818 1.96063 1.97087 1.97909 1.98874 1.99291 1.99868 2.01187 2.01672 2.02866 2.03675 2.05902 2.07707 2.08098 2.08871 2.10069 2.10851 2.12826 2.13813 2.15200 2.16806 2.18141 2.19966 2.20979 2.21809 2.23879 2.25369 2.26909 2.28418 2.29218 2.30376 2.30610 2.34771 2.35955 2.38415 2.38657 2.39649 2.40458 2.42547 2.42871 2.43630 2.44201 2.45535 2.46684 2.47460 2.49680 2.50944 2.52106 2.53259 2.54255 2.54902 2.55144 2.56984 2.59080 2.60183 2.60825 2.62625 2.63676 2.64939 2.66112 2.66283 2.66971 2.68237 2.69522 2.70115 2.71375 2.72810 2.74262 2.74706 2.75631 2.76107 2.76929 2.77555 2.79048 2.79663 2.80238 2.82198 2.82730 2.83718 2.84129 2.86383 2.87593 2.88204 2.89331 2.90646 2.91838 2.92180 2.92761 2.94131 2.94716 2.97450 2.97867 2.99941 3.01502 3.02423 3.03998 3.05867 3.08906 3.12134 3.12376 3.12708 3.17811 3.19466 3.21000 3.23709 3.26953 3.27612 3.29026 3.34538 3.36212 3.39019 3.40448 3.44508 3.48251 3.50789 3.53171 3.54484 3.60414 3.62330 3.64619 3.66746 3.68198 3.75042 3.75581 3.78509 3.80309 3.81312 3.82609 3.87190 3.89113 3.96071 3.99080 4.03111 4.04444 4.09789 4.14687 4.15865 4.18321 4.20555 4.28285 4.34521 4.42218 4.45223 4.50089 4.58307 4.84531 4.87522 5.22190 5.24311 5.44449 5.67002 9.78129 23.55315 23.70958 23.79260 23.88699 23.90918 23.94069 23.95178 23.97026 23.97564 23.97758 24.03354 24.05263 24.08215 24.09478 24.14081 24.17452 25.83403 26.12705 26.59046 35.52028 35.66967 49.96843 215.77226 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 Cl O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.412289 -0.083100 0.268282 -0.029338 -0.256323 -0.358482 -0.452115 0.092320 -0.404929 0.344784 -0.075877 -0.050180 -0.596872 -0.336305 -0.383277 -0.086379 -0.629510 -0.387774 -0.222547 0.650505 0.156466 0.161812 0.142963 0.161248 0.175155 0.161549 0.155292 0.176256 0.148826 0.151019 0.126458 0.113971 0.201598 0.128311 0.145283 0.144627 0.133994 -0.00000 1.11610152e+00 -1.27760123e+00 1.84508193e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.8368 -3.2473 0.4690 4.3374 -129.8935 -120.5755 -128.6311 -2.9606 -1.1076 -11.5978 -3.5268 5.7912 -2.2644 -2.9606 -1.1076 -11.5978 53.8109 -33.0205 -6.8965 -8.4458 -41.1318 2.1779 7.0006 -3.3459 -29.0824 -7.0352 -6166.8243 -2392.5850 -659.4826 -49.5245 -26.4142 -64.5261 -106.3263 -12.3771 -18.0019 -1372.3331 -1127.8747 -550.8932 -31.6060 -65.8977 -20.5300 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1265.0747764 5.628E-9 3.98E-6 0.0165401,2.3505439,-2.367084,-3.9542819,2.6198587,-8.1199392 C01 [X(C16H17Cl1N2O1)] 1.5347572 -0.7209963 0.1915083 -0.000002254 -0.000000322 0.000002021 0.000008671 0.000010882 -0.000016417 0.000000697 -0.000012278 0.000002013 -0.000000159 0.000000402 -0.000003152 0.000003976 -0.000001985 -0.000008472 -0.000002164 -0.000000799 -0.000007288 -0.000008444 -0.000006553 0.000020839 -0.000000601 0.000003792 0.000006202 -0.000001490 -0.000000576 -0.000001169 0.000002211 0.000000800 -0.000001309 -0.000001350 0.000004560 -0.000002982 -0.000003121 -0.000000040 -0.000002518 -0.000001688 -0.000000024 0.000002240 -0.000003323 -0.000003016 0.000001187 0.000005505 -0.000000368 0.000001828 -0.000000036 0.000000594 -0.000004026 0.000004297 -0.000002315 0.000001618 -0.000003791 -0.000001249 0.000001249 -0.000001304 0.000001032 0.000009291 -0.000001731 0.000004370 0.000000020 0.000001635 0.000000521 0.000002103 -0.000000383 0.000002501 0.000002942 0.000000416 0.000001102 -0.000002986 0.000000675 -0.000000644 -0.000000603 -0.000000161 0.000000030 -0.000001956 0.000001469 -0.000001365 -0.000001272 0.000001719 0.000000069 -0.000001274 -0.000000359 -0.000000071 -0.000001397 0.000000945 -0.000000357 -0.000000182 -0.000001220 0.000002127 0.000000282 0.000001063 -0.000002689 0.000000173 0.000000670 -0.000000528 -0.000000242 0.000000375 0.000001657 0.000000128 -0.000000311 0.000000310 0.000000430 0.000000383 -0.000000772 0.000000913 -0.000000014 0.000000839 0.000001387 -0.000000804 0.000000363 0.000000381 271.63699999999983 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;1;3;4;2;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nCl0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.043,-1.462,-.2253;1.5629,-.9067,-1.1647;2.8006,-.2843,-.7993;.3911,3.3941,1.2689;2.4934,.3097,.5234;1.6182,-.7846,1.2083;1.0063,-1.5587,.0156;1.6969,1.6023,.2962;3.7667,.6404,1.3146;-.4978,-1.5344,-.0814;3.8607,-1.2924,-.8334;1.5632,2.1864,-.9628;1.0888,2.2607,1.3711;-1.2364,-2.6887,.1831;-1.1808,-.3567,-.4029;.8352,3.3663,-1.0885;-2.63,-2.6769,.1464;-2.5701,-.3292,-.4505;.268,3.9315,.0508;-3.2837,-1.4921,-.1701;2.2422,-1.4444,1.8144;.8513,-.3648,1.8559;1.343,-2.6009,.0329;3.4993,1.1348,2.2496;4.4026,1.3225,.7456;4.3361,-.2575,1.5617;4.8238,-.7951,-.7139;3.8325,-1.7539,-1.8198;3.7674,-2.079,-.0703;2.0112,1.7027,-1.8205;1.1625,1.8514,2.3759;-.7234,-3.6152,.4196;-.6222,.542,-.6276;.706,3.8389,-2.0554;-3.1991,-3.5742,.3526;-3.0965,.583,-.7007;-.308,4.8502,-.0125; Gaussian 16 GINC-DUBNIO PAULAPLA Optimization pyrisoxazole_RS CONF14 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:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;1;3;4;2;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nCl0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.043,-1.462,-.2253;1.5629,-.9067,-1.1647;2.8006,-.2843,-.7993;.3911,3.3941,1.2689;2.4934,.3097,.5234;1.6182,-.7846,1.2083;1.0063,-1.5587,.0156;1.6969,1.6023,.2962;3.7667,.6404,1.3146;-.4978,-1.5344,-.0814;3.8607,-1.2924,-.8334;1.5632,2.1864,-.9628;1.0888,2.2607,1.3711;-1.2364,-2.6887,.1831;-1.1808,-.3567,-.4029;.8352,3.3663,-1.0885;-2.63,-2.6769,.1464;-2.5701,-.3292,-.4505;.268,3.9315,.0508;-3.2837,-1.4921,-.1701;2.2422,-1.4444,1.8144;.8513,-.3648,1.8559;1.343,-2.6009,.0329;3.4993,1.1348,2.2496;4.4026,1.3225,.7456;4.3361,-.2575,1.5617;4.8238,-.7951,-.7139;3.8325,-1.7539,-1.8198;3.7674,-2.079,-.0703;2.0112,1.7027,-1.8205;1.1625,1.8514,2.3759;-.7234,-3.6152,.4196;-.6222,.542,-.6276;.706,3.8389,-2.0554;-3.1991,-3.5742,.3526;-3.0965,.583,-.7007;-.308,4.8502,-.0125; Optimization pyrisoxazole_RS CONF14 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/CONF14/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 1.7604 1.4327 1.4587 1.4821 1.4633 1.3349 1.3371 1.5597 1.5353 1.5351 1.5479 1.0918 1.088 1.5074 1.0954 1.3943 1.3995 1.0909 1.0925 1.0915 1.3957 1.3989 1.0905 1.0894 1.0999 1.3921 1.0818 1.0874 1.3941 1.0852 1.3904 1.0817 1.3925 1.0839 1.3898 1.0824 1.3929 1.0825 1.0862 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 18 108.5085 102.8655 108.698 116.5561 117.3358 103.1216 108.2324 111.9898 111.3801 112.9703 108.9791 103.5512 110.3017 112.7211 110.5777 111.8975 107.7954 104.4236 108.7531 108.7083 115.8444 110.0042 108.8477 122.4167 120.5174 117.0557 109.6416 110.4128 111.8471 107.8228 107.8597 109.1397 120.1693 121.0307 118.7811 108.8473 107.1132 114.5218 108.377 108.9642 108.8527 119.1241 119.2681 121.5976 124.588 115.1974 120.2141 121.1344 119.8179 119.0475 120.8209 119.6734 119.5027 118.8925 120.8228 120.2842 118.9096 120.902 120.1869 119.2437 120.6914 120.0648 123.0013 116.2255 120.7732 119.4591 119.4344 121.1059 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 -41.4703 82.6849 24.7139 148.9548 -92.6747 39.9237 -78.1691 161.6786 -78.8775 163.0297 42.8774 171.0197 54.0409 -66.7617 -73.389 169.6322 48.8296 0.0555 -179.6902 -0.3239 179.6549 -24.8213 93.5157 -145.9411 91.0444 -150.6187 -30.0754 -145.9121 -27.5751 92.9681 -11.4558 169.7426 -124.1396 57.0588 110.5623 -68.2393 176.2414 57.5834 -64.1599 -67.841 173.501 51.7577 56.5256 -62.1324 176.1243 1.0072 -118.5587 117.5001 -117.1382 123.2959 -0.6453 122.6807 3.1148 -120.8264 133.4836 -48.1165 -109.3394 69.0605 15.201 -166.3991 -179.4107 1.7328 -0.5699 -179.4265 179.2553 -1.011 0.3912 -179.875 177.6723 -2.4858 -0.7634 179.0785 -177.9852 2.6528 0.4365 -178.9255 0.3353 -179.422 179.1642 -0.593 0.4922 -179.9685 -179.3509 0.1885 0.1507 -179.9252 179.5138 -0.5621 0.1298 -179.848 179.8884 -0.0894 179.821 0.1154 0.2784 -179.4273 179.8616 -0.4326 -0.0629 179.6428 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00058 0.00378 0.00406 0.00578 0.00737 0.01450 0.01487 0.01568 0.01719 0.01734 0.01779 0.02003 0.02040 0.02223 0.02462 0.02551 0.02629 0.02763 0.02846 0.02942 0.03000 0.03304 0.03471 0.03828 0.03901 0.04055 0.04525 0.04669 0.04686 0.05155 0.05465 0.05897 0.06077 0.06214 0.07150 0.07731 0.08347 0.08614 0.10807 0.11036 0.11337 0.11637 0.11747 0.11921 0.12275 0.12617 0.12758 0.12891 0.12905 0.13372 0.14365 0.15375 0.15897 0.16313 0.17158 0.17497 0.18158 0.19104 0.19277 0.19623 0.20181 0.20295 0.20658 0.21745 0.22312 0.22816 0.23660 0.25291 0.25615 0.26583 0.27641 0.28076 0.28748 0.29364 0.30340 0.31244 0.32149 0.32288 0.33299 0.33537 0.33680 0.33745 0.34113 0.34455 0.34485 0.34748 0.34886 0.34974 0.35360 0.35685 0.35953 0.36001 0.36162 0.36769 0.37450 0.41189 0.41519 0.42213 0.43919 0.46363 0.46396 0.46465 0.49723 0.50537 0.54603 Angle between quadratic step and forces= 61.73 degrees. 1 2 0.00010005 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 3.32661 2.70749 2.75659 2.80074 2.76528 2.52250 2.52680 2.94740 2.90128 2.90092 2.92517 2.06319 2.05599 2.84858 2.06995 2.63481 2.64471 2.06159 2.06451 2.06265 2.63742 2.64356 2.06072 2.05858 2.07854 2.63075 2.04433 2.05489 2.63444 2.05064 2.62754 2.04409 2.63149 2.04827 2.62628 2.04542 2.63216 2.04555 2.05257 1.89383 1.79534 1.89714 2.03429 2.04790 1.79981 1.88901 1.95459 1.94395 1.97170 1.90204 1.80731 1.92513 1.96735 1.92995 1.95298 1.88138 1.82254 1.89810 1.89732 2.02187 1.91994 1.89975 2.13657 2.10342 2.04301 1.91361 1.92707 1.95210 1.88186 1.88251 1.90485 2.09735 2.11238 2.07312 1.89974 1.86948 1.99878 1.89154 1.90178 1.89984 2.07911 2.08162 2.12228 2.17447 2.01057 2.09813 2.11419 2.09122 2.07777 2.10872 2.08869 2.08572 2.07507 2.10876 2.09936 2.07536 2.11014 2.09766 2.08119 2.10646 2.09553 2.14678 2.02852 2.10789 2.08495 2.08452 2.11370 -0.72379 1.44312 0.43134 2.59975 -1.61748 0.69680 -1.36431 2.82182 -1.37667 2.84541 0.74835 2.98486 0.94319 -1.16521 -1.28088 2.96064 0.85224 0.00097 -3.13619 -0.00565 3.13557 -0.43321 1.63216 -2.54715 1.58902 -2.62879 -0.52492 -2.54665 -0.48128 1.62260 -0.19994 2.96257 -2.16664 0.99586 1.92968 -1.19100 3.07599 1.00502 -1.11980 -1.18405 3.02816 0.90334 0.98656 -1.08442 3.07395 0.01758 -2.06924 2.05076 -2.04445 2.15192 -0.01126 2.14118 0.05436 -2.10882 2.32973 -0.83979 -1.90833 1.20533 0.26531 -2.90421 -3.13131 0.03024 -0.00995 -3.13158 3.12859 -0.01764 0.00683 -3.13941 3.10097 -0.04339 -0.01332 3.12551 -3.10643 0.04630 0.00762 -3.12284 0.00585 -3.13150 3.12701 -0.01035 0.00859 -3.14104 -3.13026 0.00329 0.00263 -3.14029 3.13311 -0.00981 0.00227 -3.13894 3.13965 -0.00156 3.13847 0.00201 0.00486 -3.13160 3.13918 -0.00755 -0.00110 3.13536 0.00000 -0.00000 0.00002 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 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 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-0.00001 -0.00001 0.00002 0.00001 -0.00002 -0.00002 -0.00002 -0.00004 0.00002 0.00003 0.00002 0.00001 -0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00001 0.00004 -0.00002 -0.00002 -0.00003 0.00002 0.00003 0.00001 -0.00004 -0.00002 -0.00005 -0.00007 -0.00008 -0.00008 -0.00003 -0.00004 -0.00004 -0.00000 0.00001 0.00001 -0.00001 -0.00002 0.00001 -0.00003 0.00003 0.00006 0.00002 -0.00001 0.00001 -0.00003 -0.00009 -0.00013 -0.00010 -0.00014 -0.00006 -0.00010 0.00004 0.00004 0.00005 0.00004 0.00004 0.00005 -0.00002 -0.00002 -0.00001 0.00002 0.00005 -0.00002 0.00001 0.00004 -0.00003 0.00002 0.00005 -0.00003 -0.00010 -0.00011 -0.00013 -0.00014 -0.00005 -0.00006 -0.00002 -0.00003 0.00002 0.00001 0.00003 0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00001 -0.00002 -0.00002 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00002 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 3.32662 2.70745 2.75671 2.80072 2.76527 2.52250 2.52679 2.94741 2.90130 2.90092 2.92514 2.06319 2.05600 2.84856 2.06994 2.63481 2.64471 2.06159 2.06451 2.06265 2.63743 2.64356 2.06072 2.05858 2.07855 2.63075 2.04433 2.05489 2.63443 2.05064 2.62755 2.04409 2.63150 2.04827 2.62629 2.04543 2.63216 2.04555 2.05258 1.89382 1.79535 1.89717 2.03429 2.04790 1.79981 1.88907 1.95459 1.94391 1.97169 1.90204 1.80732 1.92512 1.96734 1.92997 1.95299 1.88136 1.82252 1.89808 1.89727 2.02188 1.91997 1.89977 2.13658 2.10342 2.04301 1.91361 1.92706 1.95210 1.88187 1.88251 1.90484 2.09736 2.11237 2.07312 1.89976 1.86948 1.99878 1.89153 1.90177 1.89983 2.07911 2.08163 2.12227 2.17447 2.01059 2.09812 2.11419 2.09122 2.07777 2.10872 2.08870 2.08571 2.07506 2.10875 2.09936 2.07537 2.11013 2.09766 2.08120 2.10645 2.09553 2.14678 2.02853 2.10788 2.08495 2.08453 2.11369 -0.72379 1.44316 0.43132 2.59973 -1.61751 0.69682 -1.36427 2.82183 -1.37671 2.84539 0.74831 2.98478 0.94311 -1.16529 -1.28091 2.96060 0.85220 0.00097 -3.13618 -0.00564 3.13556 -0.43323 1.63217 -2.54718 1.58906 -2.62873 -0.52490 -2.54666 -0.48126 1.62257 -0.20003 2.96244 -2.16674 0.99572 1.92962 -1.19110 3.07604 1.00506 -1.11975 -1.18401 3.02820 0.90339 0.98654 -1.08444 3.07393 0.01760 -2.06919 2.05074 -2.04443 2.15196 -0.01129 2.14120 0.05441 -2.10884 2.32962 -0.83990 -1.90846 1.20520 0.26526 -2.90427 -3.13133 0.03021 -0.00993 -3.13157 3.12862 -0.01763 0.00682 -3.13943 3.10096 -0.04339 -0.01332 3.12551 -3.10642 0.04631 0.00762 -3.12283 0.00583 -3.13152 3.12700 -0.01036 0.00859 -3.14104 -3.13026 0.00329 0.00263 -3.14029 3.13310 -0.00982 0.00227 -3.13892 3.13965 -0.00155 3.13848 0.00202 0.00486 -3.13159 3.13917 -0.00756 -0.00110 3.13536 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000002 0.000374 0.000100 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.768597e-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 1.7604 1.4327 1.4587 1.4821 1.4633 1.3349 1.3371 1.5597 1.5353 1.5351 1.5479 1.0918 1.088 1.5074 1.0954 1.3943 1.3995 1.0909 1.0925 1.0915 1.3957 1.3989 1.0905 1.0894 1.0999 1.3921 1.0818 1.0874 1.3941 1.0852 1.3904 1.0817 1.3925 1.0839 1.3898 1.0824 1.3929 1.0825 1.0862 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 108.5085 102.8655 108.698 116.5561 117.3358 103.1216 108.2324 111.9898 111.3801 112.9703 108.9791 103.5512 110.3017 112.7211 110.5777 111.8975 107.7954 104.4236 108.7531 108.7083 115.8444 110.0042 108.8477 122.4167 120.5174 117.0557 109.6416 110.4128 111.8471 107.8228 107.8597 109.1397 120.1693 121.0307 118.7811 108.8473 107.1132 114.5218 108.377 108.9642 108.8527 119.1241 119.2681 121.5976 124.588 115.1974 120.2141 121.1344 119.8179 119.0475 120.8209 119.6734 119.5027 118.8925 120.8228 120.2842 118.9096 120.902 120.1869 119.2437 120.6914 120.0648 123.0013 116.2255 120.7732 119.4591 119.4344 121.1059 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -41.4703 82.6849 24.7139 148.9548 -92.6747 39.9237 -78.1691 161.6786 -78.8775 163.0297 42.8774 171.0197 54.0409 -66.7617 -73.389 169.6322 48.8296 0.0555 -179.6902 -0.3239 179.6549 -24.8213 93.5157 -145.9411 91.0444 -150.6187 -30.0754 -145.9121 -27.5751 92.9681 -11.4558 169.7426 -124.1396 57.0588 110.5623 -68.2393 176.2414 57.5834 -64.1599 -67.841 173.501 51.7577 56.5256 -62.1324 176.1243 1.0072 -118.5587 117.5001 -117.1382 123.2959 -0.6453 122.6807 3.1148 -120.8264 133.4836 -48.1165 -109.3394 69.0605 15.201 -166.3991 -179.4107 1.7328 -0.5699 -179.4265 179.2553 -1.011 0.3912 -179.875 177.6723 -2.4858 -0.7634 179.0785 -177.9852 2.6528 0.4365 -178.9255 0.3353 -179.422 179.1642 -0.593 0.4922 -179.9685 -179.3509 0.1885 0.1507 -179.9252 179.5138 -0.5621 0.1298 -179.848 179.8884 -0.0894 179.821 0.1154 0.2784 -179.4273 179.8616 -0.4326 -0.0629 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1657.5107894980 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 -0.0427940868 0.000000 6.695395 0.000000 7.952224 1.432740 0.000000 7.439306 5.078548 4.859337 0.000000 7.777979 2.279244 1.482088 3.806439 0.000000 6.847246 2.376735 2.383020 4.355511 1.559694 0.000000 6.054828 1.458725 2.346811 5.145738 2.441344 1.547934 0.000000 7.422129 2.906410 2.444903 2.421049 1.535292 2.556497 3.247711 0.000000 9.187015 3.660177 2.501390 4.356521 1.535103 2.580300 3.760714 2.499331 0.000000 4.548032 2.411220 3.599646 5.186813 3.565647 2.588960 1.507402 3.846862 4.986395 0.000000 8.926004 2.353356 1.463322 6.198462 2.505414 3.074979 2.989861 3.786524 2.891166 4.429495 0.000000 7.582612 3.099642 2.768052 2.795135 2.568307 3.680142 3.910592 1.394280 3.525942 4.343816 4.171012 0.000000 7.348864 4.084979 3.757338 1.334851 2.549112 3.095213 4.053583 1.399521 3.130403 4.362294 5.016756 2.382818 0.000000 4.020124 3.581637 4.800365 6.389629 4.797677 3.581213 2.516885 5.199031 6.115042 1.395661 5.381747 5.737338 5.595895 0.000000 4.021170 2.900096 4.001708 4.397023 3.847349 3.257816 2.530474 3.550709 5.331187 1.398912 5.145618 3.782843 3.892156 2.405172 0.000000 7.655801 4.335210 4.156128 2.399024 3.832892 4.808173 5.050139 2.402383 4.668975 5.177687 5.560807 1.392132 2.708612 6.524712 4.288942 0.000000 2.727036 4.736311 6.009140 6.873388 5.942313 4.770222 3.806564 6.087373 7.299731 2.429682 6.708597 6.516470 6.301502 1.394086 2.790236 7.074835 0.000000 2.729274 4.233856 5.382224 5.058436 5.195810 4.527788 3.810474 4.742978 6.649127 2.425576 6.513823 4.865681 4.838759 2.783438 1.390434 5.065607 2.423157 0.000000 7.574491 5.153880 4.990980 1.337126 4.277143 5.040321 5.539734 2.743564 4.966888 5.520902 6.401498 2.398014 2.282315 6.790287 4.549009 1.392525 7.216566 5.143921 0.000000 1.760367 4.982118 6.234851 6.280879 6.091218 5.140925 4.294552 5.882125 7.513986 2.787667 7.177904 6.136108 5.964703 2.397533 2.401183 6.435310 1.389766 1.392880 6.486830 0.000000 7.565335 3.102435 2.913526 5.209049 2.192331 1.091792 2.185434 3.447405 2.630548 3.333093 3.106999 4.621248 3.905617 4.038574 4.220948 5.792138 5.295217 5.434319 5.992326 5.871664 0.000000 6.346442 3.150199 3.294879 3.832160 2.219734 1.087985 2.199089 2.649064 3.130961 2.634559 4.141199 3.867885 2.680409 3.543574 3.038374 4.753023 4.515212 4.126351 4.696534 4.740648 1.761188 0.000000 6.491866 2.086322 2.860688 6.194567 3.167845 2.180827 1.095372 4.226277 4.245292 2.130477 2.966683 4.894643 5.048739 2.585279 3.405277 6.092846 3.975317 4.550483 6.620283 4.762067 2.306430 2.926583 0.000000 9.264973 4.424348 3.434812 3.965723 2.161610 2.882248 4.296629 2.698764 1.090944 5.341845 3.940495 3.895403 2.801751 6.427820 5.582490 4.818728 7.518052 6.802382 4.806056 7.665878 2.902060 3.068576 4.849621 0.000000 9.895165 4.084354 2.744936 4.544985 2.172544 3.522352 4.513170 2.756973 1.092490 5.732301 3.102398 3.424446 3.500333 6.942913 5.942434 4.501870 8.112386 7.264791 4.938061 8.236469 3.669476 4.085537 5.026090 1.764449 0.000000 9.623447 3.942699 2.816477 5.383510 2.189748 2.791021 3.894987 3.467816 1.091507 5.262740 2.652122 4.475981 4.113638 6.234081 5.857081 5.693104 7.508819 7.193732 6.031593 7.911055 2.420085 3.498847 4.097191 1.764068 1.779570 0.000000 9.901308 3.293758 2.088410 6.413189 2.860392 3.737761 3.960842 4.067599 2.700562 5.409768 1.090484 4.425219 5.256890 6.412171 6.028562 5.776363 7.735587 7.413246 6.609162 8.155536 3.671256 4.750756 3.991756 3.776413 2.606106 2.388549 0.000000 9.022317 2.509625 2.065467 6.919894 3.397375 3.874601 3.375578 4.505855 3.944837 4.671413 1.089355 4.627103 5.816080 5.529900 5.393807 5.977908 6.817758 6.700672 6.966289 7.309656 3.978991 4.932379 3.216793 5.001620 4.046041 3.731947 1.767733 0.000000 8.833309 2.726137 2.164989 6.568653 2.771506 2.815937 2.811025 4.239539 3.051730 4.299837 1.099919 4.883515 5.299551 5.047180 5.249927 6.267874 6.428894 6.585656 6.956098 7.076217 2.506178 3.892609 2.482066 3.972732 3.555199 2.510911 1.782852 1.780697 0.000000 7.894339 2.727588 2.369405 3.876838 2.768916 3.938855 3.875207 2.142241 3.746926 4.449489 3.655896 1.081815 3.368779 5.817648 4.054480 2.164838 6.677522 5.195533 3.392385 6.400449 4.813454 4.374444 4.733054 4.370712 3.528177 4.548251 3.920985 3.907051 4.522022 0.000000 7.500178 4.505860 4.162469 2.049440 2.753190 2.918800 4.150168 2.161662 3.061793 4.500923 5.240581 3.379292 1.087402 5.583483 4.253048 3.795262 6.313392 5.164870 3.245499 6.117999 3.513267 2.297585 5.034347 2.447493 3.665476 3.896401 5.473179 6.142575 5.312007 4.283933 0.000000 4.869382 3.882397 4.999897 7.147937 5.075764 3.757283 2.717415 5.752889 6.250727 2.152112 5.289517 6.387311 6.222157 1.085152 3.391731 7.310639 2.142442 3.868523 7.620505 3.377989 3.930990 3.886830 2.334181 6.613853 7.124791 6.178736 6.325235 5.407024 4.771480 6.385560 6.104695 0.000000 4.870415 2.676140 3.525300 3.571840 3.329589 3.185867 2.734676 2.712208 4.800463 2.150631 4.848065 2.755426 3.142708 3.386986 1.081685 3.211470 3.871872 2.141190 3.569571 3.380868 4.256024 3.026779 3.765075 5.061349 5.267190 5.478767 5.608376 5.151411 5.142852 3.115249 3.731074 4.288242 0.000000 8.031119 4.903859 4.792233 3.368652 4.722307 5.732362 5.788980 3.393179 5.563732 5.849582 6.146164 2.158512 3.791860 7.168850 4.888025 1.083900 7.644049 5.539052 2.153200 6.920302 6.726596 5.743696 6.799750 5.800655 5.276540 6.560535 6.342653 6.411669 6.952267 2.514358 4.877950 7.983199 3.830398 0.000000 2.862748 5.665181 6.938759 7.892120 6.893360 5.632032 4.675587 7.125331 8.198151 3.412639 7.513547 7.589063 7.312252 2.159849 3.872594 8.156200 1.082392 3.401589 8.273321 2.148437 6.023320 5.381933 4.656193 8.404885 9.050809 8.321112 8.557267 7.581338 7.137663 7.727510 7.249411 2.476931 4.954202 8.717885 0.000000 2.863049 4.913660 5.961300 4.893326 5.728896 5.267110 4.683210 5.000914 7.153157 3.408825 7.206710 4.934755 4.962236 3.865862 2.154404 4.832749 3.400336 1.082458 4.805930 2.150004 6.239972 4.797851 5.512176 7.246629 7.672941 7.814575 8.039236 7.397590 7.388939 5.347457 5.404917 4.950912 2.475668 5.185961 4.289820 0.000000 7.893609 6.161957 6.053569 2.061865 5.362093 6.078801 6.542320 3.829323 6.007284 6.387803 7.468886 3.391246 3.251388 7.598356 5.293928 2.160241 7.878713 5.668774 1.086175 7.007429 7.032979 5.659649 7.631935 5.780791 5.933728 7.080573 7.661397 8.001550 8.039076 4.307509 4.106074 8.486603 4.363254 2.494858 8.914161 5.143733 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:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;1;3;4;2;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nCl0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.292,.7666,-.0077;.9171,-1.4571,-1.1613;2.3165,-1.3819,-.8635;1.7105,3.0298,1.0814;2.3396,-.6683,.4353;1.1281,-1.285,1.1998;.1993,-1.7831,.0661;2.1279,.8281,.1649;3.6728,-.8587,1.1721;-1.1677,-1.1502,.0107;2.8722,-2.7356,-.8761;2.1845,1.3712,-1.118;1.891,1.7147,1.2216;-2.2986,-1.8922,.3547;-1.327,.1916,-.3512;1.9942,2.7404,-1.2831;-3.567,-1.3138,.357;-2.5857,.7823,-.3606;1.7597,3.5276,-.1586;-3.6965,.0228,-.001;1.4576,-2.1203,1.8209;.6294,-.5662,1.8466;.0836,-2.8706,.1271;3.6737,-.2657,2.0878;4.5037,-.5161,.5511;3.8388,-1.9015,1.4485;3.9587,-2.671,-.8095;2.6127,-3.1796,-1.8364;2.5029,-3.3882,-.0714;2.3564,.717,-1.9622;1.8388,1.3466,2.2435;-2.1962,-2.9386,.6237;-.4625,.7754,-.6373;2.0232,3.1902,-2.2689;-4.4415,-1.8926,.625;-2.7067,1.8205,-.6421;1.6048,4.5985,-.2525; 0.4827192 0.2020837 0.1591648 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= 1.42D-06 NBF= 550 NBsUse= 548 1.00D-06 EigRej= 7.48D-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= 567 567 567 567 567 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1265.07477642392 -1265.07477642 1 1.260491082997e+03 -6.280123656719e+03 2.097089801887e+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. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 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. 11426 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= 840000000 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 83.01% of shell-pairs survive, threshold= 0.20 IRatSp=83. 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= 2.40D+02 4.87D+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= 5.94D+01 1.48D+00. 111 vectors produced by pass 2 Test12= 3.59D-14 1.00D-09 XBig12= 5.36D-01 6.98D-02. 111 vectors produced by pass 3 Test12= 3.59D-14 1.00D-09 XBig12= 2.33D-03 3.76D-03. 111 vectors produced by pass 4 Test12= 3.59D-14 1.00D-09 XBig12= 6.74D-06 2.48D-04. 106 vectors produced by pass 5 Test12= 3.59D-14 1.00D-09 XBig12= 1.03D-08 8.68D-06. 40 vectors produced by pass 6 Test12= 3.59D-14 1.00D-09 XBig12= 1.44D-11 2.60D-07. 3 vectors produced by pass 7 Test12= 3.59D-14 1.00D-09 XBig12= 1.73D-14 1.05D-08. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 704 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 212.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 245.563 -16.008 228.163 -4.219 -11.699 163.130 329.143 -24.772 356.208 -13.322 -23.887 285.251 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT97557.900S 2021-11-24T12:50:38.000 -101.55401 -19.15926 -14.36952 -14.31541 -10.24219 -10.24129 -10.23996 -10.21231 -10.20994 -10.20453 -10.19604 -10.19550 -10.19285 -10.19223 -10.19106 -10.19075 -10.19074 -10.18699 -10.18680 -10.18482 -9.46857 -7.23312 -7.22343 -7.22310 -1.09057 -0.95105 -0.89957 -0.88505 -0.85113 -0.82503 -0.80274 -0.77319 -0.76682 -0.75022 -0.72519 -0.70295 -0.64665 -0.64135 -0.63316 -0.62536 -0.59341 -0.57778 -0.54256 -0.52343 -0.50961 -0.50229 -0.49415 -0.49329 -0.47266 -0.46899 -0.45715 -0.45143 -0.44251 -0.44007 -0.43021 -0.41982 -0.41489 -0.40867 -0.40550 -0.39936 -0.39778 -0.38995 -0.38277 -0.36822 -0.36538 -0.35524 -0.35041 -0.33495 -0.31747 -0.30046 -0.29056 -0.27289 -0.26669 -0.26403 -0.25036 -0.24613 -0.03861 -0.03253 -0.02914 -0.02765 -0.01156 0.00292 0.00473 0.01196 0.01480 0.01961 0.02699 0.02997 0.03658 0.03902 0.04269 0.04765 0.05267 0.05478 0.05776 0.06309 0.06360 0.06871 0.07489 0.07971 0.08127 0.08224 0.08865 0.09183 0.09425 0.09978 0.10445 0.10692 0.11010 0.11796 0.12010 0.12267 0.12356 0.12678 0.13082 0.13275 0.13536 0.14249 0.14528 0.14931 0.15212 0.15245 0.15517 0.15992 0.16129 0.16615 0.16989 0.17363 0.17632 0.17813 0.17905 0.18188 0.18326 0.18618 0.19068 0.19447 0.19653 0.19859 0.20145 0.20644 0.20858 0.21035 0.21479 0.21568 0.21743 0.22234 0.22795 0.22993 0.23240 0.23622 0.23821 0.24045 0.24410 0.24643 0.25232 0.25413 0.25783 0.26069 0.26442 0.26764 0.27229 0.27423 0.27951 0.28228 0.28527 0.28934 0.29420 0.29710 0.30040 0.30490 0.31130 0.31399 0.32080 0.32221 0.32729 0.32960 0.33007 0.33902 0.34191 0.34535 0.34823 0.35201 0.35641 0.36482 0.37574 0.38119 0.38914 0.39565 0.40089 0.40602 0.41929 0.42972 0.43574 0.44320 0.44873 0.45668 0.45999 0.46653 0.47983 0.48943 0.50082 0.50378 0.50967 0.51650 0.51821 0.52483 0.53081 0.53716 0.54016 0.55560 0.55840 0.56229 0.56842 0.57830 0.58349 0.58705 0.60003 0.60500 0.60781 0.61106 0.61574 0.62758 0.63709 0.63744 0.64082 0.64792 0.65161 0.65286 0.66096 0.66570 0.67047 0.67267 0.67543 0.68344 0.68390 0.69345 0.70018 0.70393 0.71285 0.71385 0.71613 0.72270 0.73032 0.73396 0.74237 0.74383 0.75516 0.75643 0.75852 0.76976 0.77354 0.78816 0.80024 0.80268 0.80600 0.81841 0.81987 0.83723 0.84350 0.84895 0.85201 0.85954 0.86479 0.86826 0.87546 0.88529 0.89226 0.89728 0.90940 0.91419 0.92893 0.93788 0.94354 0.95374 0.95818 0.96240 0.97545 0.98668 0.98914 1.00795 1.01958 1.02075 1.03699 1.03945 1.05099 1.05715 1.06297 1.06527 1.07586 1.08893 1.09895 1.10498 1.12227 1.13304 1.14777 1.15940 1.16515 1.17102 1.19284 1.20771 1.21479 1.22251 1.24647 1.24728 1.26184 1.28142 1.29600 1.30193 1.31166 1.33155 1.33987 1.35928 1.37830 1.38432 1.42022 1.43498 1.44257 1.45053 1.47724 1.48215 1.49113 1.49620 1.50488 1.51342 1.52152 1.53431 1.54138 1.55179 1.55576 1.56254 1.56536 1.57035 1.58429 1.58512 1.59087 1.59374 1.61010 1.61522 1.61591 1.62154 1.63914 1.64171 1.66016 1.66364 1.68581 1.68764 1.69327 1.70454 1.71172 1.72391 1.72941 1.75360 1.76021 1.76329 1.77710 1.78648 1.78933 1.79237 1.80193 1.81305 1.82128 1.82797 1.84797 1.85683 1.86983 1.87937 1.88147 1.88477 1.90854 1.91344 1.92178 1.93093 1.93942 1.94818 1.96063 1.97087 1.97909 1.98874 1.99291 1.99868 2.01187 2.01672 2.02866 2.03675 2.05902 2.07707 2.08098 2.08871 2.10069 2.10851 2.12826 2.13813 2.15200 2.16806 2.18141 2.19966 2.20979 2.21809 2.23879 2.25369 2.26909 2.28418 2.29218 2.30376 2.30610 2.34771 2.35955 2.38415 2.38657 2.39649 2.40458 2.42547 2.42871 2.43630 2.44201 2.45535 2.46684 2.47460 2.49680 2.50944 2.52106 2.53259 2.54255 2.54902 2.55144 2.56984 2.59080 2.60183 2.60825 2.62625 2.63676 2.64939 2.66112 2.66283 2.66971 2.68237 2.69522 2.70115 2.71375 2.72810 2.74262 2.74706 2.75631 2.76107 2.76929 2.77555 2.79048 2.79663 2.80238 2.82198 2.82730 2.83718 2.84129 2.86383 2.87593 2.88204 2.89331 2.90646 2.91838 2.92180 2.92761 2.94131 2.94716 2.97450 2.97867 2.99941 3.01502 3.02423 3.03998 3.05867 3.08906 3.12134 3.12376 3.12708 3.17811 3.19466 3.21000 3.23709 3.26953 3.27612 3.29026 3.34538 3.36212 3.39019 3.40448 3.44508 3.48251 3.50789 3.53171 3.54484 3.60414 3.62330 3.64619 3.66746 3.68198 3.75042 3.75581 3.78509 3.80309 3.81312 3.82609 3.87190 3.89113 3.96071 3.99080 4.03111 4.04444 4.09789 4.14687 4.15865 4.18321 4.20555 4.28285 4.34521 4.42218 4.45223 4.50089 4.58307 4.84531 4.87522 5.22190 5.24311 5.44449 5.67002 9.78129 23.55315 23.70958 23.79260 23.88699 23.90918 23.94069 23.95178 23.97026 23.97564 23.97758 24.03354 24.05263 24.08215 24.09477 24.14081 24.17452 25.83403 26.12705 26.59046 35.52028 35.66967 49.96843 215.77226 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 Cl O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.412289 -0.083100 0.268282 -0.029338 -0.256323 -0.358482 -0.452115 0.092320 -0.404929 0.344784 -0.075877 -0.050180 -0.596872 -0.336305 -0.383277 -0.086379 -0.629510 -0.387774 -0.222547 0.650505 0.156466 0.161812 0.142963 0.161248 0.175155 0.161549 0.155292 0.176256 0.148826 0.151019 0.126458 0.113972 0.201598 0.128311 0.145283 0.144627 0.133994 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Cl O N N C C C C C C C C C C C C C C C C 0.412289 -0.083100 0.268282 -0.029338 -0.256323 -0.040203 -0.309152 0.092320 0.093023 0.344784 0.404496 0.100838 -0.470414 -0.222334 -0.181679 0.041931 -0.484227 -0.243146 -0.088553 0.650505 -0.00000 1.11610216e+00 -1.27760120e+00 1.84508267e-01 2.45562780e+02 -1.60079392e+01 2.28163489e+02 -4.21924769e+00 -1.16994645e+01 1.63129671e+02 -3.2330 -0.0023 -0.0019 -0.0011 1.8688 5.9670 15.6983 38.3301 48.4700 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 15.6718 38.3286 48.4682 66.3178 100.0329 148.0694 158.4663 178.6664 194.6558 241.2012 265.4393 274.9412 296.6235 310.1253 329.8319 341.3333 370.2293 394.4670 411.7498 417.7105 425.2034 451.4857 507.9416 536.6352 553.2452 584.7013 633.3657 638.9777 653.8374 690.6845 721.6666 731.9294 735.0877 761.3048 808.3353 823.7258 830.4279 834.0580 844.2698 879.6123 915.6683 940.9235 953.3513 962.9217 980.3937 983.1228 986.1702 1015.4366 1029.9991 1036.3366 1040.3287 1058.2604 1075.2634 1101.6709 1114.8294 1126.9782 1142.7319 1146.1761 1164.2596 1169.3690 1180.9017 1211.9380 1216.7143 1233.9236 1234.6495 1282.5907 1293.7173 1300.6216 1312.8960 1324.1521 1328.8320 1361.0783 1393.7839 1417.5615 1443.9738 1447.2830 1448.6950 1489.7280 1496.1024 1502.2484 1507.7223 1514.3233 1516.6893 1523.7371 1608.0124 1614.7215 1626.0789 1637.0143 2971.8590 3014.9032 3038.7814 3063.7604 3091.4567 3109.9246 3115.2069 3124.9209 3132.1922 3132.6044 3148.7704 3160.8637 3179.8443 3194.4288 3198.7242 3208.3796 3214.4984 4.8878 5.3847 5.2299 5.0843 5.7920 3.6887 4.0210 4.5787 4.2172 6.2663 1.5405 1.2580 2.5033 3.3790 2.4621 4.7907 2.2025 3.1559 3.2195 3.0432 3.8094 6.1676 3.7819 3.9971 2.9110 3.4098 5.6391 6.4462 4.8677 4.9840 6.2157 3.5169 2.1078 4.6472 3.6981 2.8117 1.9178 1.3451 1.4965 3.5336 3.6062 2.7447 1.3631 1.4108 1.6309 1.6841 1.3706 1.3672 3.6130 2.9754 3.8751 3.2920 2.6068 3.0580 2.0876 1.9782 1.3924 1.6026 1.5458 1.4840 2.5571 1.1411 2.0883 1.6654 2.0902 4.4658 2.5006 1.5084 3.8538 1.5921 1.3704 1.3075 1.8074 1.2114 1.3805 2.0595 1.6702 1.0561 1.0875 1.1120 1.8000 1.0569 1.1023 2.3159 5.3782 6.4157 5.6246 5.5595 1.0551 1.0852 1.0354 1.0669 1.0781 1.1029 1.1008 1.0974 1.0966 1.0983 1.0894 1.0894 1.0930 1.0899 1.0937 1.0932 1.0929 0.0007 0.0047 0.0072 0.0132 0.0341 0.0476 0.0595 0.0861 0.0941 0.2148 0.0639 0.0560 0.1298 0.1915 0.1578 0.3289 0.1779 0.2893 0.3216 0.3128 0.4058 0.7407 0.5749 0.6782 0.5250 0.6868 1.3328 1.5507 1.2261 1.4008 1.9073 1.1101 0.6711 1.5869 1.4237 1.1241 0.7792 0.5513 0.6285 1.6109 1.7815 1.4317 0.7299 0.7707 0.9236 0.9590 0.7854 0.8306 2.2584 1.8828 2.4710 2.1722 1.7758 2.1867 1.5287 1.4803 1.0712 1.2405 1.2345 1.1956 2.1010 0.9875 1.8215 1.4940 1.8773 4.3284 2.4659 1.5034 3.9138 1.6447 1.4258 1.4271 2.0687 1.4343 1.6959 2.5417 2.0653 1.3809 1.4342 1.4786 2.4108 1.4279 1.4939 3.1681 8.1934 9.8558 8.7625 8.7779 5.4905 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Gaussian 16 24-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 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oldchk=/home/paulapla/almacen/ADAMA/censo_results/pyrisoxazole_RS/gas/CONF14/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 CONF14 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 1657.5107894980 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 -0.0427940868 0.000000 6.695395 0.000000 7.952224 1.432740 0.000000 7.439306 5.078548 4.859337 0.000000 7.777979 2.279244 1.482088 3.806439 0.000000 6.847246 2.376735 2.383020 4.355511 1.559694 0.000000 6.054828 1.458725 2.346811 5.145738 2.441344 1.547934 0.000000 7.422129 2.906410 2.444903 2.421049 1.535292 2.556497 3.247711 0.000000 9.187015 3.660177 2.501390 4.356521 1.535103 2.580300 3.760714 2.499331 0.000000 4.548032 2.411220 3.599646 5.186813 3.565647 2.588960 1.507402 3.846862 4.986395 0.000000 8.926004 2.353356 1.463322 6.198462 2.505414 3.074979 2.989861 3.786524 2.891166 4.429495 0.000000 7.582612 3.099642 2.768052 2.795135 2.568307 3.680142 3.910592 1.394280 3.525942 4.343816 4.171012 0.000000 7.348864 4.084979 3.757338 1.334851 2.549112 3.095213 4.053583 1.399521 3.130403 4.362294 5.016756 2.382818 0.000000 4.020124 3.581637 4.800365 6.389629 4.797677 3.581213 2.516885 5.199031 6.115042 1.395661 5.381747 5.737338 5.595895 0.000000 4.021170 2.900096 4.001708 4.397023 3.847349 3.257816 2.530474 3.550709 5.331187 1.398912 5.145618 3.782843 3.892156 2.405172 0.000000 7.655801 4.335210 4.156128 2.399024 3.832892 4.808173 5.050139 2.402383 4.668975 5.177687 5.560807 1.392132 2.708612 6.524712 4.288942 0.000000 2.727036 4.736311 6.009140 6.873388 5.942313 4.770222 3.806564 6.087373 7.299731 2.429682 6.708597 6.516470 6.301502 1.394086 2.790236 7.074835 0.000000 2.729274 4.233856 5.382224 5.058436 5.195810 4.527788 3.810474 4.742978 6.649127 2.425576 6.513823 4.865681 4.838759 2.783438 1.390434 5.065607 2.423157 0.000000 7.574491 5.153880 4.990980 1.337126 4.277143 5.040321 5.539734 2.743564 4.966888 5.520902 6.401498 2.398014 2.282315 6.790287 4.549009 1.392525 7.216566 5.143921 0.000000 1.760367 4.982118 6.234851 6.280879 6.091218 5.140925 4.294552 5.882125 7.513986 2.787667 7.177904 6.136108 5.964703 2.397533 2.401183 6.435310 1.389766 1.392880 6.486830 0.000000 7.565335 3.102435 2.913526 5.209049 2.192331 1.091792 2.185434 3.447405 2.630548 3.333093 3.106999 4.621248 3.905617 4.038574 4.220948 5.792138 5.295217 5.434319 5.992326 5.871664 0.000000 6.346442 3.150199 3.294879 3.832160 2.219734 1.087985 2.199089 2.649064 3.130961 2.634559 4.141199 3.867885 2.680409 3.543574 3.038374 4.753023 4.515212 4.126351 4.696534 4.740648 1.761188 0.000000 6.491866 2.086322 2.860688 6.194567 3.167845 2.180827 1.095372 4.226277 4.245292 2.130477 2.966683 4.894643 5.048739 2.585279 3.405277 6.092846 3.975317 4.550483 6.620283 4.762067 2.306430 2.926583 0.000000 9.264973 4.424348 3.434812 3.965723 2.161610 2.882248 4.296629 2.698764 1.090944 5.341845 3.940495 3.895403 2.801751 6.427820 5.582490 4.818728 7.518052 6.802382 4.806056 7.665878 2.902060 3.068576 4.849621 0.000000 9.895165 4.084354 2.744936 4.544985 2.172544 3.522352 4.513170 2.756973 1.092490 5.732301 3.102398 3.424446 3.500333 6.942913 5.942434 4.501870 8.112386 7.264791 4.938061 8.236469 3.669476 4.085537 5.026090 1.764449 0.000000 9.623447 3.942699 2.816477 5.383510 2.189748 2.791021 3.894987 3.467816 1.091507 5.262740 2.652122 4.475981 4.113638 6.234081 5.857081 5.693104 7.508819 7.193732 6.031593 7.911055 2.420085 3.498847 4.097191 1.764068 1.779570 0.000000 9.901308 3.293758 2.088410 6.413189 2.860392 3.737761 3.960842 4.067599 2.700562 5.409768 1.090484 4.425219 5.256890 6.412171 6.028562 5.776363 7.735587 7.413246 6.609162 8.155536 3.671256 4.750756 3.991756 3.776413 2.606106 2.388549 0.000000 9.022317 2.509625 2.065467 6.919894 3.397375 3.874601 3.375578 4.505855 3.944837 4.671413 1.089355 4.627103 5.816080 5.529900 5.393807 5.977908 6.817758 6.700672 6.966289 7.309656 3.978991 4.932379 3.216793 5.001620 4.046041 3.731947 1.767733 0.000000 8.833309 2.726137 2.164989 6.568653 2.771506 2.815937 2.811025 4.239539 3.051730 4.299837 1.099919 4.883515 5.299551 5.047180 5.249927 6.267874 6.428894 6.585656 6.956098 7.076217 2.506178 3.892609 2.482066 3.972732 3.555199 2.510911 1.782852 1.780697 0.000000 7.894339 2.727588 2.369405 3.876838 2.768916 3.938855 3.875207 2.142241 3.746926 4.449489 3.655896 1.081815 3.368779 5.817648 4.054480 2.164838 6.677522 5.195533 3.392385 6.400449 4.813454 4.374444 4.733054 4.370712 3.528177 4.548251 3.920985 3.907051 4.522022 0.000000 7.500178 4.505860 4.162469 2.049440 2.753190 2.918800 4.150168 2.161662 3.061793 4.500923 5.240581 3.379292 1.087402 5.583483 4.253048 3.795262 6.313392 5.164870 3.245499 6.117999 3.513267 2.297585 5.034347 2.447493 3.665476 3.896401 5.473179 6.142575 5.312007 4.283933 0.000000 4.869382 3.882397 4.999897 7.147937 5.075764 3.757283 2.717415 5.752889 6.250727 2.152112 5.289517 6.387311 6.222157 1.085152 3.391731 7.310639 2.142442 3.868523 7.620505 3.377989 3.930990 3.886830 2.334181 6.613853 7.124791 6.178736 6.325235 5.407024 4.771480 6.385560 6.104695 0.000000 4.870415 2.676140 3.525300 3.571840 3.329589 3.185867 2.734676 2.712208 4.800463 2.150631 4.848065 2.755426 3.142708 3.386986 1.081685 3.211470 3.871872 2.141190 3.569571 3.380868 4.256024 3.026779 3.765075 5.061349 5.267190 5.478767 5.608376 5.151411 5.142852 3.115249 3.731074 4.288242 0.000000 8.031119 4.903859 4.792233 3.368652 4.722307 5.732362 5.788980 3.393179 5.563732 5.849582 6.146164 2.158512 3.791860 7.168850 4.888025 1.083900 7.644049 5.539052 2.153200 6.920302 6.726596 5.743696 6.799750 5.800655 5.276540 6.560535 6.342653 6.411669 6.952267 2.514358 4.877950 7.983199 3.830398 0.000000 2.862748 5.665181 6.938759 7.892120 6.893360 5.632032 4.675587 7.125331 8.198151 3.412639 7.513547 7.589063 7.312252 2.159849 3.872594 8.156200 1.082392 3.401589 8.273321 2.148437 6.023320 5.381933 4.656193 8.404885 9.050809 8.321112 8.557267 7.581338 7.137663 7.727510 7.249411 2.476931 4.954202 8.717885 0.000000 2.863049 4.913660 5.961300 4.893326 5.728896 5.267110 4.683210 5.000914 7.153157 3.408825 7.206710 4.934755 4.962236 3.865862 2.154404 4.832749 3.400336 1.082458 4.805930 2.150004 6.239972 4.797851 5.512176 7.246629 7.672941 7.814575 8.039236 7.397590 7.388939 5.347457 5.404917 4.950912 2.475668 5.185961 4.289820 0.000000 7.893609 6.161957 6.053569 2.061865 5.362093 6.078801 6.542320 3.829323 6.007284 6.387803 7.468886 3.391246 3.251388 7.598356 5.293928 2.160241 7.878713 5.668774 1.086175 7.007429 7.032979 5.659649 7.631935 5.780791 5.933728 7.080573 7.661397 8.001550 8.039076 4.307509 4.106074 8.486603 4.363254 2.494858 8.914161 5.143733 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 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0.4827192 0.2020837 0.1591648 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= 1.42D-06 NBF= 550 NBsUse= 548 1.00D-06 EigRej= 7.48D-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= 567 567 567 567 567 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1265.07477642399 -1265.07477642 1 1.260491082597e+03 -6.280123655938e+03 2.097089801505e+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. PT798S 2021-11-24T12:51:32.000 -101.55401 -19.15926 -14.36952 -14.31541 -10.24219 -10.24129 -10.23996 -10.21231 -10.20994 -10.20453 -10.19604 -10.19550 -10.19285 -10.19223 -10.19106 -10.19075 -10.19074 -10.18699 -10.18680 -10.18482 -9.46857 -7.23312 -7.22343 -7.22310 -1.09057 -0.95105 -0.89957 -0.88505 -0.85113 -0.82503 -0.80274 -0.77319 -0.76682 -0.75022 -0.72519 -0.70295 -0.64665 -0.64135 -0.63316 -0.62536 -0.59341 -0.57778 -0.54256 -0.52343 -0.50961 -0.50229 -0.49415 -0.49329 -0.47266 -0.46899 -0.45715 -0.45143 -0.44251 -0.44007 -0.43021 -0.41982 -0.41489 -0.40867 -0.40550 -0.39936 -0.39778 -0.38995 -0.38277 -0.36822 -0.36538 -0.35524 -0.35041 -0.33495 -0.31747 -0.30046 -0.29056 -0.27289 -0.26669 -0.26403 -0.25036 -0.24613 -0.03861 -0.03253 -0.02914 -0.02765 -0.01156 0.00292 0.00473 0.01196 0.01480 0.01961 0.02699 0.02997 0.03658 0.03902 0.04269 0.04765 0.05267 0.05478 0.05776 0.06309 0.06360 0.06871 0.07489 0.07971 0.08127 0.08224 0.08865 0.09183 0.09425 0.09978 0.10445 0.10692 0.11010 0.11796 0.12010 0.12267 0.12356 0.12678 0.13082 0.13275 0.13536 0.14249 0.14528 0.14931 0.15212 0.15245 0.15517 0.15992 0.16129 0.16615 0.16989 0.17363 0.17632 0.17813 0.17905 0.18188 0.18326 0.18618 0.19068 0.19447 0.19653 0.19859 0.20145 0.20644 0.20858 0.21035 0.21479 0.21568 0.21743 0.22234 0.22795 0.22993 0.23240 0.23622 0.23821 0.24045 0.24410 0.24643 0.25232 0.25413 0.25783 0.26069 0.26442 0.26764 0.27229 0.27423 0.27951 0.28228 0.28527 0.28934 0.29420 0.29710 0.30040 0.30490 0.31130 0.31399 0.32080 0.32221 0.32729 0.32960 0.33007 0.33902 0.34191 0.34535 0.34823 0.35201 0.35641 0.36482 0.37574 0.38119 0.38914 0.39565 0.40089 0.40602 0.41929 0.42972 0.43574 0.44320 0.44873 0.45668 0.45999 0.46653 0.47983 0.48943 0.50082 0.50378 0.50967 0.51650 0.51821 0.52483 0.53081 0.53716 0.54016 0.55560 0.55840 0.56229 0.56842 0.57830 0.58349 0.58705 0.60003 0.60500 0.60781 0.61106 0.61574 0.62758 0.63709 0.63744 0.64082 0.64792 0.65161 0.65286 0.66096 0.66570 0.67047 0.67267 0.67543 0.68344 0.68390 0.69345 0.70018 0.70393 0.71285 0.71385 0.71613 0.72270 0.73032 0.73396 0.74237 0.74383 0.75516 0.75643 0.75852 0.76976 0.77354 0.78816 0.80024 0.80268 0.80600 0.81841 0.81987 0.83723 0.84350 0.84895 0.85201 0.85954 0.86479 0.86826 0.87546 0.88529 0.89226 0.89728 0.90940 0.91419 0.92893 0.93788 0.94354 0.95374 0.95818 0.96240 0.97545 0.98668 0.98914 1.00795 1.01958 1.02075 1.03699 1.03945 1.05099 1.05715 1.06297 1.06527 1.07586 1.08893 1.09895 1.10498 1.12227 1.13304 1.14777 1.15940 1.16515 1.17102 1.19284 1.20771 1.21479 1.22251 1.24647 1.24728 1.26184 1.28142 1.29600 1.30193 1.31166 1.33155 1.33987 1.35928 1.37830 1.38432 1.42022 1.43498 1.44257 1.45053 1.47724 1.48215 1.49113 1.49620 1.50488 1.51342 1.52152 1.53431 1.54138 1.55179 1.55576 1.56254 1.56536 1.57035 1.58429 1.58512 1.59087 1.59374 1.61010 1.61522 1.61591 1.62154 1.63914 1.64171 1.66016 1.66364 1.68581 1.68764 1.69327 1.70454 1.71172 1.72391 1.72941 1.75360 1.76021 1.76329 1.77710 1.78648 1.78933 1.79237 1.80193 1.81305 1.82128 1.82797 1.84797 1.85683 1.86983 1.87937 1.88147 1.88477 1.90854 1.91344 1.92178 1.93093 1.93942 1.94818 1.96063 1.97087 1.97909 1.98874 1.99291 1.99868 2.01187 2.01672 2.02866 2.03675 2.05902 2.07707 2.08098 2.08871 2.10069 2.10851 2.12826 2.13813 2.15200 2.16806 2.18141 2.19966 2.20979 2.21809 2.23879 2.25369 2.26909 2.28418 2.29218 2.30376 2.30610 2.34771 2.35955 2.38415 2.38657 2.39649 2.40458 2.42547 2.42871 2.43630 2.44201 2.45535 2.46684 2.47460 2.49680 2.50944 2.52106 2.53259 2.54255 2.54902 2.55144 2.56984 2.59080 2.60183 2.60825 2.62625 2.63676 2.64939 2.66112 2.66283 2.66971 2.68237 2.69522 2.70115 2.71375 2.72810 2.74262 2.74706 2.75631 2.76107 2.76929 2.77555 2.79048 2.79663 2.80238 2.82198 2.82730 2.83718 2.84129 2.86383 2.87593 2.88204 2.89331 2.90646 2.91838 2.92180 2.92761 2.94131 2.94716 2.97450 2.97867 2.99941 3.01502 3.02423 3.03998 3.05867 3.08906 3.12134 3.12376 3.12708 3.17811 3.19466 3.21000 3.23709 3.26953 3.27612 3.29026 3.34538 3.36212 3.39019 3.40448 3.44508 3.48251 3.50789 3.53171 3.54484 3.60414 3.62330 3.64619 3.66746 3.68198 3.75042 3.75581 3.78509 3.80309 3.81312 3.82609 3.87190 3.89113 3.96071 3.99080 4.03111 4.04444 4.09789 4.14687 4.15865 4.18321 4.20555 4.28285 4.34521 4.42218 4.45223 4.50089 4.58307 4.84531 4.87522 5.22190 5.24311 5.44449 5.67002 9.78129 23.55315 23.70958 23.79260 23.88699 23.90918 23.94069 23.95178 23.97026 23.97564 23.97758 24.03354 24.05263 24.08215 24.09478 24.14081 24.17452 25.83403 26.12705 26.59046 35.52028 35.66967 49.96843 215.77226 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 Cl O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.412289 -0.083100 0.268282 -0.029338 -0.256323 -0.358482 -0.452115 0.092320 -0.404929 0.344783 -0.075877 -0.050180 -0.596872 -0.336305 -0.383277 -0.086380 -0.629510 -0.387774 -0.222547 0.650506 0.156466 0.161812 0.142963 0.161248 0.175155 0.161549 0.155292 0.176256 0.148826 0.151019 0.126458 0.113972 0.201598 0.128311 0.145283 0.144627 0.133994 -0.00000 2.8368 -3.2473 0.4690 4.3374 -129.8935 -120.5755 -128.6311 -2.9606 -1.1076 -11.5978 -3.5268 5.7912 -2.2644 -2.9606 -1.1076 -11.5978 53.8109 -33.0205 -6.8965 -8.4458 -41.1318 2.1779 7.0006 -3.3459 -29.0824 -7.0352 -6166.8243 -2392.5850 -659.4826 -49.5244 -26.4142 -64.5261 -106.3263 -12.3771 -18.0019 -1372.3331 -1127.8747 -550.8932 -31.6060 -65.8977 -20.5300 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-DUBNIO PAULAPLA 2021-11-24T00:00:00.000 0 Wavefunction pyrisoxazole_RS CONF14 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1265.0747764 RMSD=6.976e-09 Dipole=1.5347563,-0.7209965,0.1915083 Quadrupole=0.0165446,2.3505423,-2.3670869,-3.9542773,2.6198588,-8.1199388 PG=C01 [X(C16H17Cl1N2O1)] 0 -5.0429834112 -1.4619918728 -0.2252983213 0 1.5628889805 -0.9066823978 -1.1646561702 0 2.8005779343 -0.2842956772 -0.7992721799 0 0.3911167006 3.3940500127 1.2689204557 0 2.493437208 0.3096660053 0.5233992564 0 1.6181520519 -0.7846078283 1.208298744 0 1.0062782563 -1.5586621683 0.0155914458 0 1.6968911948 1.6023416292 0.2961856259 0 3.7666684014 0.6403547767 1.3146443853 0 -0.4978059945 -1.5343924315 -0.0813753558 0 3.8606649774 -1.2924420752 -0.8334487764 0 1.563186584 2.1863796828 -0.9627973002 0 1.0888241443 2.2606565369 1.3711442193 0 -1.2364280268 -2.6886689367 0.1831106312 0 -1.1807976721 -0.3566526442 -0.4029436753 0 0.8352300486 3.3663435536 -1.0884742651 0 -2.629980157 -2.6768939304 0.1463910546 0 -2.5701461346 -0.3291626683 -0.4504925339 0 0.2679935276 3.9315424944 0.0507878066 0 -3.2837377951 -1.4920500695 -0.1701463116 0 2.2421909257 -1.4443598109 1.8143624945 0 0.8512668922 -0.3648287292 1.8558973569 0 1.3429895848 -2.6008544995 0.0329092201 0 3.4993276983 1.1348066705 2.2496341894 0 4.4025605144 1.3225025735 0.7455654997 0 4.3360696036 -0.2574999384 1.5616793667 0 4.8237511515 -0.7951194885 -0.7139078455 0 3.8325129655 -1.7538888294 -1.8198408314 0 3.7673851973 -2.0790225746 -0.0702903337 0 2.011157418 1.7026575338 -1.8205027469 0 1.1624952603 1.8513926065 2.3758920246 0 -0.7234079496 -3.6151918291 0.4195880551 0 -0.6222192297 0.5419838146 -0.6276320778 0 0.7059893468 3.8388640791 -2.0553557098 0 -3.1990941427 -3.5741906358 0.3526428705 0 -3.0964673055 0.5830230536 -0.7007306617 0 -0.3080310792 4.8502190973 -0.0125048399 Gaussian 16 24-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:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;1;3;4;2;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nCl0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.043,-1.462,-.2253;1.5629,-.9067,-1.1647;2.8006,-.2843,-.7993;.3911,3.3941,1.2689;2.4934,.3097,.5234;1.6182,-.7846,1.2083;1.0063,-1.5587,.0156;1.6969,1.6023,.2962;3.7667,.6404,1.3146;-.4978,-1.5344,-.0814;3.8607,-1.2924,-.8334;1.5632,2.1864,-.9628;1.0888,2.2607,1.3711;-1.2364,-2.6887,.1831;-1.1808,-.3567,-.4029;.8352,3.3663,-1.0885;-2.63,-2.6769,.1464;-2.5701,-.3292,-.4505;.268,3.9315,.0508;-3.2837,-1.4921,-.1701;2.2422,-1.4444,1.8144;.8513,-.3648,1.8559;1.343,-2.6009,.0329;3.4993,1.1348,2.2496;4.4026,1.3225,.7456;4.3361,-.2575,1.5617;4.8238,-.7951,-.7139;3.8325,-1.7539,-1.8198;3.7674,-2.079,-.0703;2.0112,1.7027,-1.8205;1.1625,1.8514,2.3759;-.7234,-3.6152,.4196;-.6222,.542,-.6276;.706,3.8389,-2.0554;-3.1991,-3.5742,.3526;-3.0965,.583,-.7007;-.308,4.8502,-.0125; oldchk=/home/paulapla/almacen/ADAMA/censo_results/pyrisoxazole_RS/gas/CONF14/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 CONF14 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 1657.5107894980 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 -0.0427940868 0.000000 6.695395 0.000000 7.952224 1.432740 0.000000 7.439306 5.078548 4.859337 0.000000 7.777979 2.279244 1.482088 3.806439 0.000000 6.847246 2.376735 2.383020 4.355511 1.559694 0.000000 6.054828 1.458725 2.346811 5.145738 2.441344 1.547934 0.000000 7.422129 2.906410 2.444903 2.421049 1.535292 2.556497 3.247711 0.000000 9.187015 3.660177 2.501390 4.356521 1.535103 2.580300 3.760714 2.499331 0.000000 4.548032 2.411220 3.599646 5.186813 3.565647 2.588960 1.507402 3.846862 4.986395 0.000000 8.926004 2.353356 1.463322 6.198462 2.505414 3.074979 2.989861 3.786524 2.891166 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4.277143 5.040321 5.539734 2.743564 4.966888 5.520902 6.401498 2.398014 2.282315 6.790287 4.549009 1.392525 7.216566 5.143921 0.000000 1.760367 4.982118 6.234851 6.280879 6.091218 5.140925 4.294552 5.882125 7.513986 2.787667 7.177904 6.136108 5.964703 2.397533 2.401183 6.435310 1.389766 1.392880 6.486830 0.000000 7.565335 3.102435 2.913526 5.209049 2.192331 1.091792 2.185434 3.447405 2.630548 3.333093 3.106999 4.621248 3.905617 4.038574 4.220948 5.792138 5.295217 5.434319 5.992326 5.871664 0.000000 6.346442 3.150199 3.294879 3.832160 2.219734 1.087985 2.199089 2.649064 3.130961 2.634559 4.141199 3.867885 2.680409 3.543574 3.038374 4.753023 4.515212 4.126351 4.696534 4.740648 1.761188 0.000000 6.491866 2.086322 2.860688 6.194567 3.167845 2.180827 1.095372 4.226277 4.245292 2.130477 2.966683 4.894643 5.048739 2.585279 3.405277 6.092846 3.975317 4.550483 6.620283 4.762067 2.306430 2.926583 0.000000 9.264973 4.424348 3.434812 3.965723 2.161610 2.882248 4.296629 2.698764 1.090944 5.341845 3.940495 3.895403 2.801751 6.427820 5.582490 4.818728 7.518052 6.802382 4.806056 7.665878 2.902060 3.068576 4.849621 0.000000 9.895165 4.084354 2.744936 4.544985 2.172544 3.522352 4.513170 2.756973 1.092490 5.732301 3.102398 3.424446 3.500333 6.942913 5.942434 4.501870 8.112386 7.264791 4.938061 8.236469 3.669476 4.085537 5.026090 1.764449 0.000000 9.623447 3.942699 2.816477 5.383510 2.189748 2.791021 3.894987 3.467816 1.091507 5.262740 2.652122 4.475981 4.113638 6.234081 5.857081 5.693104 7.508819 7.193732 6.031593 7.911055 2.420085 3.498847 4.097191 1.764068 1.779570 0.000000 9.901308 3.293758 2.088410 6.413189 2.860392 3.737761 3.960842 4.067599 2.700562 5.409768 1.090484 4.425219 5.256890 6.412171 6.028562 5.776363 7.735587 7.413246 6.609162 8.155536 3.671256 4.750756 3.991756 3.776413 2.606106 2.388549 0.000000 9.022317 2.509625 2.065467 6.919894 3.397375 3.874601 3.375578 4.505855 3.944837 4.671413 1.089355 4.627103 5.816080 5.529900 5.393807 5.977908 6.817758 6.700672 6.966289 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6.222157 1.085152 3.391731 7.310639 2.142442 3.868523 7.620505 3.377989 3.930990 3.886830 2.334181 6.613853 7.124791 6.178736 6.325235 5.407024 4.771480 6.385560 6.104695 0.000000 4.870415 2.676140 3.525300 3.571840 3.329589 3.185867 2.734676 2.712208 4.800463 2.150631 4.848065 2.755426 3.142708 3.386986 1.081685 3.211470 3.871872 2.141190 3.569571 3.380868 4.256024 3.026779 3.765075 5.061349 5.267190 5.478767 5.608376 5.151411 5.142852 3.115249 3.731074 4.288242 0.000000 8.031119 4.903859 4.792233 3.368652 4.722307 5.732362 5.788980 3.393179 5.563732 5.849582 6.146164 2.158512 3.791860 7.168850 4.888025 1.083900 7.644049 5.539052 2.153200 6.920302 6.726596 5.743696 6.799750 5.800655 5.276540 6.560535 6.342653 6.411669 6.952267 2.514358 4.877950 7.983199 3.830398 0.000000 2.862748 5.665181 6.938759 7.892120 6.893360 5.632032 4.675587 7.125331 8.198151 3.412639 7.513547 7.589063 7.312252 2.159849 3.872594 8.156200 1.082392 3.401589 8.273321 2.148437 6.023320 5.381933 4.656193 8.404885 9.050809 8.321112 8.557267 7.581338 7.137663 7.727510 7.249411 2.476931 4.954202 8.717885 0.000000 2.863049 4.913660 5.961300 4.893326 5.728896 5.267110 4.683210 5.000914 7.153157 3.408825 7.206710 4.934755 4.962236 3.865862 2.154404 4.832749 3.400336 1.082458 4.805930 2.150004 6.239972 4.797851 5.512176 7.246629 7.672941 7.814575 8.039236 7.397590 7.388939 5.347457 5.404917 4.950912 2.475668 5.185961 4.289820 0.000000 7.893609 6.161957 6.053569 2.061865 5.362093 6.078801 6.542320 3.829323 6.007284 6.387803 7.468886 3.391246 3.251388 7.598356 5.293928 2.160241 7.878713 5.668774 1.086175 7.007429 7.032979 5.659649 7.631935 5.780791 5.933728 7.080573 7.661397 8.001550 8.039076 4.307509 4.106074 8.486603 4.363254 2.494858 8.914161 5.143733 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:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;1;3;4;2;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nCl0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.292,.7666,-.0077;.9171,-1.4571,-1.1613;2.3165,-1.3819,-.8635;1.7105,3.0298,1.0814;2.3396,-.6683,.4353;1.1281,-1.285,1.1998;.1993,-1.7831,.0661;2.1279,.8281,.1649;3.6728,-.8587,1.1721;-1.1677,-1.1502,.0107;2.8722,-2.7356,-.8761;2.1845,1.3712,-1.118;1.891,1.7147,1.2216;-2.2986,-1.8922,.3547;-1.327,.1916,-.3512;1.9942,2.7404,-1.2831;-3.567,-1.3138,.357;-2.5857,.7823,-.3606;1.7597,3.5276,-.1586;-3.6965,.0228,-.001;1.4576,-2.1203,1.8209;.6294,-.5662,1.8466;.0836,-2.8706,.1271;3.6737,-.2657,2.0878;4.5037,-.5161,.5511;3.8388,-1.9015,1.4485;3.9587,-2.671,-.8095;2.6127,-3.1796,-1.8364;2.5029,-3.3882,-.0714;2.3564,.717,-1.9622;1.8388,1.3466,2.2435;-2.1962,-2.9386,.6237;-.4625,.7754,-.6373;2.0232,3.1902,-2.2689;-4.4415,-1.8926,.625;-2.7067,1.8205,-.6421;1.6048,4.5985,-.2525; 0.4827192 0.2020837 0.1591648 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= 1.42D-06 NBF= 550 NBsUse= 548 1.00D-06 EigRej= 7.48D-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= 567 567 567 567 567 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1265.07477642399 -1265.07477642 1 1.260491082597e+03 -6.280123655938e+03 2.097089801505e+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 4.8258 256.92 0.0048 0.000 74 77 0.56761 74 79 -0.14321 75 77 -0.18211 76 77 0.32215 -1264.89743179 2 Singlet-A 4.9223 251.88 0.0021 0.000 74 77 -0.34456 75 77 -0.11337 76 77 0.58301 3 Singlet-A 5.0207 246.94 0.0051 0.000 72 78 0.26829 72 80 -0.10915 74 79 -0.12110 75 77 0.36422 75 79 0.20984 75 80 0.22987 76 78 0.27161 76 79 0.13275 76 80 0.20298 4 Singlet-A 5.0397 246.01 0.0009 0.000 74 78 -0.24642 74 79 0.45614 74 80 -0.32202 75 77 0.13220 75 80 0.13617 76 79 0.23245 5 Singlet-A 5.1265 241.85 0.0183 0.000 74 78 -0.11682 74 79 0.20326 74 80 -0.13059 75 77 -0.19653 75 78 -0.21462 76 78 0.49853 76 79 -0.25987 6 Singlet-A 5.1952 238.65 0.0149 0.000 74 79 -0.11050 75 77 -0.16272 75 78 -0.17997 75 79 -0.18480 76 78 0.24226 76 79 0.47565 76 80 -0.29220 7 Singlet-A 5.2346 236.86 0.0093 0.000 71 79 0.10208 72 78 -0.14689 73 77 0.19428 75 77 0.43191 75 78 -0.11659 75 79 -0.21825 75 80 -0.12620 76 77 0.14926 76 79 -0.18832 76 80 -0.27631 8 Singlet-A 5.3234 232.91 0.0003 0.000 75 78 -0.10390 75 79 -0.27665 75 80 -0.33150 76 79 0.21560 76 80 0.47966 9 Singlet-A 5.4100 229.18 0.0570 0.000 73 77 0.31106 75 77 -0.11775 75 78 0.44745 75 79 -0.22173 75 80 0.20002 76 78 0.21225 10 Singlet-A 5.4588 227.13 0.0584 0.000 71 79 0.15573 71 80 -0.11410 72 77 0.14367 73 77 0.43483 73 79 -0.10799 75 77 -0.15121 75 78 -0.32346 75 79 0.16660 75 80 0.12367 76 78 -0.14606 PT42776.800S 2021-11-24T13:36:30.000 -101.55401 -19.15926 -14.36952 -14.31541 -10.24219 -10.24129 -10.23996 -10.21231 -10.20994 -10.20453 -10.19604 -10.19550 -10.19285 -10.19223 -10.19106 -10.19075 -10.19074 -10.18699 -10.18680 -10.18482 -9.46857 -7.23312 -7.22343 -7.22310 -1.09057 -0.95105 -0.89957 -0.88505 -0.85113 -0.82503 -0.80274 -0.77319 -0.76682 -0.75022 -0.72519 -0.70295 -0.64665 -0.64135 -0.63316 -0.62536 -0.59341 -0.57778 -0.54256 -0.52343 -0.50961 -0.50229 -0.49415 -0.49329 -0.47266 -0.46899 -0.45715 -0.45143 -0.44251 -0.44007 -0.43021 -0.41982 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1.24728 1.26184 1.28142 1.29600 1.30193 1.31166 1.33155 1.33987 1.35928 1.37830 1.38432 1.42022 1.43498 1.44257 1.45053 1.47724 1.48215 1.49113 1.49620 1.50488 1.51342 1.52152 1.53431 1.54138 1.55179 1.55576 1.56254 1.56536 1.57035 1.58429 1.58512 1.59087 1.59374 1.61010 1.61522 1.61591 1.62154 1.63914 1.64171 1.66016 1.66364 1.68581 1.68764 1.69327 1.70454 1.71172 1.72391 1.72941 1.75360 1.76021 1.76329 1.77710 1.78648 1.78933 1.79237 1.80193 1.81305 1.82128 1.82797 1.84797 1.85683 1.86983 1.87937 1.88147 1.88477 1.90854 1.91344 1.92178 1.93093 1.93942 1.94818 1.96063 1.97087 1.97909 1.98874 1.99291 1.99868 2.01187 2.01672 2.02866 2.03675 2.05902 2.07707 2.08098 2.08871 2.10069 2.10851 2.12826 2.13813 2.15200 2.16806 2.18141 2.19966 2.20979 2.21809 2.23879 2.25369 2.26909 2.28418 2.29218 2.30376 2.30610 2.34771 2.35955 2.38415 2.38657 2.39649 2.40458 2.42547 2.42871 2.43630 2.44201 2.45535 2.46684 2.47460 2.49680 2.50944 2.52106 2.53259 2.54255 2.54902 2.55144 2.56984 2.59080 2.60183 2.60825 2.62625 2.63676 2.64939 2.66112 2.66283 2.66971 2.68237 2.69522 2.70115 2.71375 2.72810 2.74262 2.74706 2.75631 2.76107 2.76929 2.77555 2.79048 2.79663 2.80238 2.82198 2.82730 2.83718 2.84129 2.86383 2.87593 2.88204 2.89331 2.90646 2.91838 2.92180 2.92761 2.94131 2.94716 2.97450 2.97867 2.99941 3.01502 3.02423 3.03998 3.05867 3.08906 3.12134 3.12376 3.12708 3.17811 3.19466 3.21000 3.23709 3.26953 3.27612 3.29026 3.34538 3.36212 3.39019 3.40448 3.44508 3.48251 3.50789 3.53171 3.54484 3.60414 3.62330 3.64619 3.66746 3.68198 3.75042 3.75581 3.78509 3.80309 3.81312 3.82609 3.87190 3.89113 3.96071 3.99080 4.03111 4.04444 4.09789 4.14687 4.15865 4.18321 4.20555 4.28285 4.34521 4.42218 4.45223 4.50089 4.58307 4.84531 4.87522 5.22190 5.24311 5.44449 5.67002 9.78129 23.55315 23.70958 23.79260 23.88699 23.90918 23.94069 23.95178 23.97026 23.97564 23.97758 24.03354 24.05263 24.08215 24.09478 24.14081 24.17452 25.83403 26.12705 26.59046 35.52028 35.66967 49.96843 215.77226 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 Cl O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.412289 -0.083100 0.268282 -0.029338 -0.256323 -0.358482 -0.452115 0.092320 -0.404929 0.344783 -0.075877 -0.050180 -0.596872 -0.336305 -0.383277 -0.086380 -0.629510 -0.387774 -0.222547 0.650506 0.156466 0.161812 0.142963 0.161248 0.175155 0.161549 0.155292 0.176256 0.148826 0.151019 0.126458 0.113972 0.201598 0.128311 0.145283 0.144627 0.133994 -0.00000 2.8368 -3.2473 0.4690 4.3374 -129.8935 -120.5755 -128.6311 -2.9606 -1.1076 -11.5978 -3.5268 5.7912 -2.2644 -2.9606 -1.1076 -11.5978 53.8109 -33.0205 -6.8965 -8.4458 -41.1318 2.1779 7.0006 -3.3459 -29.0824 -7.0352 -6166.8243 -2392.5850 -659.4826 -49.5244 -26.4142 -64.5261 -106.3263 -12.3771 -18.0019 -1372.3331 -1127.8747 -550.8932 -31.6060 -65.8977 -20.5300 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-DUBNIO PAULAPLA 2021-11-24T00:00:00.000 0 Electronic spectrum pyrisoxazole_RS CONF14 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1265.0747764 RMSD=7.888e-09 PG=C01 [X(C16H17Cl1N2O1)] 0 -5.0429834112 -1.4619918728 -0.2252983213 0 1.5628889805 -0.9066823978 -1.1646561702 0 2.8005779343 -0.2842956772 -0.7992721799 0 0.3911167006 3.3940500127 1.2689204557 0 2.493437208 0.3096660053 0.5233992564 0 1.6181520519 -0.7846078283 1.208298744 0 1.0062782563 -1.5586621683 0.0155914458 0 1.6968911948 1.6023416292 0.2961856259 0 3.7666684014 0.6403547767 1.3146443853 0 -0.4978059945 -1.5343924315 -0.0813753558 0 3.8606649774 -1.2924420752 -0.8334487764 0 1.563186584 2.1863796828 -0.9627973002 0 1.0888241443 2.2606565369 1.3711442193 0 -1.2364280268 -2.6886689367 0.1831106312 0 -1.1807976721 -0.3566526442 -0.4029436753 0 0.8352300486 3.3663435536 -1.0884742651 0 -2.629980157 -2.6768939304 0.1463910546 0 -2.5701461346 -0.3291626683 -0.4504925339 0 0.2679935276 3.9315424944 0.0507878066 0 -3.2837377951 -1.4920500695 -0.1701463116 0 2.2421909257 -1.4443598109 1.8143624945 0 0.8512668922 -0.3648287292 1.8558973569 0 1.3429895848 -2.6008544995 0.0329092201 0 3.4993276983 1.1348066705 2.2496341894 0 4.4025605144 1.3225025735 0.7455654997 0 4.3360696036 -0.2574999384 1.5616793667 0 4.8237511515 -0.7951194885 -0.7139078455 0 3.8325129655 -1.7538888294 -1.8198408314 0 3.7673851973 -2.0790225746 -0.0702903337 0 2.011157418 1.7026575338 -1.8205027469 0 1.1624952603 1.8513926065 2.3758920246 0 -0.7234079496 -3.6151918291 0.4195880551 0 -0.6222192297 0.5419838146 -0.6276320778 0 0.7059893468 3.8388640791 -2.0553557098 0 -3.1990941427 -3.5741906358 0.3526428705 0 -3.0964673055 0.5830230536 -0.7007306617 0 -0.3080310792 4.8502190973 -0.0125048399 Gaussian 16 24-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:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;1;3;4;2;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nCl0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.043,-1.462,-.2253;1.5629,-.9067,-1.1647;2.8006,-.2843,-.7993;.3911,3.3941,1.2689;2.4934,.3097,.5234;1.6182,-.7846,1.2083;1.0063,-1.5587,.0156;1.6969,1.6023,.2962;3.7667,.6404,1.3146;-.4978,-1.5344,-.0814;3.8607,-1.2924,-.8334;1.5632,2.1864,-.9628;1.0888,2.2607,1.3711;-1.2364,-2.6887,.1831;-1.1808,-.3567,-.4029;.8352,3.3663,-1.0885;-2.63,-2.6769,.1464;-2.5701,-.3292,-.4505;.268,3.9315,.0508;-3.2837,-1.4921,-.1701;2.2422,-1.4444,1.8144;.8513,-.3648,1.8559;1.343,-2.6009,.0329;3.4993,1.1348,2.2496;4.4026,1.3225,.7456;4.3361,-.2575,1.5617;4.8238,-.7951,-.7139;3.8325,-1.7539,-1.8198;3.7674,-2.079,-.0703;2.0112,1.7027,-1.8205;1.1625,1.8514,2.3759;-.7234,-3.6152,.4196;-.6222,.542,-.6276;.706,3.8389,-2.0554;-3.1991,-3.5742,.3526;-3.0965,.583,-.7007;-.308,4.8502,-.0125; oldchk=/home/paulapla/almacen/ADAMA/censo_results/pyrisoxazole_RS/gas/CONF14/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 CONF14 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 1657.5107894980 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 -0.0427940868 0.000000 6.695395 0.000000 7.952224 1.432740 0.000000 7.439306 5.078548 4.859337 0.000000 7.777979 2.279244 1.482088 3.806439 0.000000 6.847246 2.376735 2.383020 4.355511 1.559694 0.000000 6.054828 1.458725 2.346811 5.145738 2.441344 1.547934 0.000000 7.422129 2.906410 2.444903 2.421049 1.535292 2.556497 3.247711 0.000000 9.187015 3.660177 2.501390 4.356521 1.535103 2.580300 3.760714 2.499331 0.000000 4.548032 2.411220 3.599646 5.186813 3.565647 2.588960 1.507402 3.846862 4.986395 0.000000 8.926004 2.353356 1.463322 6.198462 2.505414 3.074979 2.989861 3.786524 2.891166 4.429495 0.000000 7.582612 3.099642 2.768052 2.795135 2.568307 3.680142 3.910592 1.394280 3.525942 4.343816 4.171012 0.000000 7.348864 4.084979 3.757338 1.334851 2.549112 3.095213 4.053583 1.399521 3.130403 4.362294 5.016756 2.382818 0.000000 4.020124 3.581637 4.800365 6.389629 4.797677 3.581213 2.516885 5.199031 6.115042 1.395661 5.381747 5.737338 5.595895 0.000000 4.021170 2.900096 4.001708 4.397023 3.847349 3.257816 2.530474 3.550709 5.331187 1.398912 5.145618 3.782843 3.892156 2.405172 0.000000 7.655801 4.335210 4.156128 2.399024 3.832892 4.808173 5.050139 2.402383 4.668975 5.177687 5.560807 1.392132 2.708612 6.524712 4.288942 0.000000 2.727036 4.736311 6.009140 6.873388 5.942313 4.770222 3.806564 6.087373 7.299731 2.429682 6.708597 6.516470 6.301502 1.394086 2.790236 7.074835 0.000000 2.729274 4.233856 5.382224 5.058436 5.195810 4.527788 3.810474 4.742978 6.649127 2.425576 6.513823 4.865681 4.838759 2.783438 1.390434 5.065607 2.423157 0.000000 7.574491 5.153880 4.990980 1.337126 4.277143 5.040321 5.539734 2.743564 4.966888 5.520902 6.401498 2.398014 2.282315 6.790287 4.549009 1.392525 7.216566 5.143921 0.000000 1.760367 4.982118 6.234851 6.280879 6.091218 5.140925 4.294552 5.882125 7.513986 2.787667 7.177904 6.136108 5.964703 2.397533 2.401183 6.435310 1.389766 1.392880 6.486830 0.000000 7.565335 3.102435 2.913526 5.209049 2.192331 1.091792 2.185434 3.447405 2.630548 3.333093 3.106999 4.621248 3.905617 4.038574 4.220948 5.792138 5.295217 5.434319 5.992326 5.871664 0.000000 6.346442 3.150199 3.294879 3.832160 2.219734 1.087985 2.199089 2.649064 3.130961 2.634559 4.141199 3.867885 2.680409 3.543574 3.038374 4.753023 4.515212 4.126351 4.696534 4.740648 1.761188 0.000000 6.491866 2.086322 2.860688 6.194567 3.167845 2.180827 1.095372 4.226277 4.245292 2.130477 2.966683 4.894643 5.048739 2.585279 3.405277 6.092846 3.975317 4.550483 6.620283 4.762067 2.306430 2.926583 0.000000 9.264973 4.424348 3.434812 3.965723 2.161610 2.882248 4.296629 2.698764 1.090944 5.341845 3.940495 3.895403 2.801751 6.427820 5.582490 4.818728 7.518052 6.802382 4.806056 7.665878 2.902060 3.068576 4.849621 0.000000 9.895165 4.084354 2.744936 4.544985 2.172544 3.522352 4.513170 2.756973 1.092490 5.732301 3.102398 3.424446 3.500333 6.942913 5.942434 4.501870 8.112386 7.264791 4.938061 8.236469 3.669476 4.085537 5.026090 1.764449 0.000000 9.623447 3.942699 2.816477 5.383510 2.189748 2.791021 3.894987 3.467816 1.091507 5.262740 2.652122 4.475981 4.113638 6.234081 5.857081 5.693104 7.508819 7.193732 6.031593 7.911055 2.420085 3.498847 4.097191 1.764068 1.779570 0.000000 9.901308 3.293758 2.088410 6.413189 2.860392 3.737761 3.960842 4.067599 2.700562 5.409768 1.090484 4.425219 5.256890 6.412171 6.028562 5.776363 7.735587 7.413246 6.609162 8.155536 3.671256 4.750756 3.991756 3.776413 2.606106 2.388549 0.000000 9.022317 2.509625 2.065467 6.919894 3.397375 3.874601 3.375578 4.505855 3.944837 4.671413 1.089355 4.627103 5.816080 5.529900 5.393807 5.977908 6.817758 6.700672 6.966289 7.309656 3.978991 4.932379 3.216793 5.001620 4.046041 3.731947 1.767733 0.000000 8.833309 2.726137 2.164989 6.568653 2.771506 2.815937 2.811025 4.239539 3.051730 4.299837 1.099919 4.883515 5.299551 5.047180 5.249927 6.267874 6.428894 6.585656 6.956098 7.076217 2.506178 3.892609 2.482066 3.972732 3.555199 2.510911 1.782852 1.780697 0.000000 7.894339 2.727588 2.369405 3.876838 2.768916 3.938855 3.875207 2.142241 3.746926 4.449489 3.655896 1.081815 3.368779 5.817648 4.054480 2.164838 6.677522 5.195533 3.392385 6.400449 4.813454 4.374444 4.733054 4.370712 3.528177 4.548251 3.920985 3.907051 4.522022 0.000000 7.500178 4.505860 4.162469 2.049440 2.753190 2.918800 4.150168 2.161662 3.061793 4.500923 5.240581 3.379292 1.087402 5.583483 4.253048 3.795262 6.313392 5.164870 3.245499 6.117999 3.513267 2.297585 5.034347 2.447493 3.665476 3.896401 5.473179 6.142575 5.312007 4.283933 0.000000 4.869382 3.882397 4.999897 7.147937 5.075764 3.757283 2.717415 5.752889 6.250727 2.152112 5.289517 6.387311 6.222157 1.085152 3.391731 7.310639 2.142442 3.868523 7.620505 3.377989 3.930990 3.886830 2.334181 6.613853 7.124791 6.178736 6.325235 5.407024 4.771480 6.385560 6.104695 0.000000 4.870415 2.676140 3.525300 3.571840 3.329589 3.185867 2.734676 2.712208 4.800463 2.150631 4.848065 2.755426 3.142708 3.386986 1.081685 3.211470 3.871872 2.141190 3.569571 3.380868 4.256024 3.026779 3.765075 5.061349 5.267190 5.478767 5.608376 5.151411 5.142852 3.115249 3.731074 4.288242 0.000000 8.031119 4.903859 4.792233 3.368652 4.722307 5.732362 5.788980 3.393179 5.563732 5.849582 6.146164 2.158512 3.791860 7.168850 4.888025 1.083900 7.644049 5.539052 2.153200 6.920302 6.726596 5.743696 6.799750 5.800655 5.276540 6.560535 6.342653 6.411669 6.952267 2.514358 4.877950 7.983199 3.830398 0.000000 2.862748 5.665181 6.938759 7.892120 6.893360 5.632032 4.675587 7.125331 8.198151 3.412639 7.513547 7.589063 7.312252 2.159849 3.872594 8.156200 1.082392 3.401589 8.273321 2.148437 6.023320 5.381933 4.656193 8.404885 9.050809 8.321112 8.557267 7.581338 7.137663 7.727510 7.249411 2.476931 4.954202 8.717885 0.000000 2.863049 4.913660 5.961300 4.893326 5.728896 5.267110 4.683210 5.000914 7.153157 3.408825 7.206710 4.934755 4.962236 3.865862 2.154404 4.832749 3.400336 1.082458 4.805930 2.150004 6.239972 4.797851 5.512176 7.246629 7.672941 7.814575 8.039236 7.397590 7.388939 5.347457 5.404917 4.950912 2.475668 5.185961 4.289820 0.000000 7.893609 6.161957 6.053569 2.061865 5.362093 6.078801 6.542320 3.829323 6.007284 6.387803 7.468886 3.391246 3.251388 7.598356 5.293928 2.160241 7.878713 5.668774 1.086175 7.007429 7.032979 5.659649 7.631935 5.780791 5.933728 7.080573 7.661397 8.001550 8.039076 4.307509 4.106074 8.486603 4.363254 2.494858 8.914161 5.143733 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:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;1;3;4;2;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nCl0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.292,.7666,-.0077;.9171,-1.4571,-1.1613;2.3165,-1.3819,-.8635;1.7105,3.0298,1.0814;2.3396,-.6683,.4353;1.1281,-1.285,1.1998;.1993,-1.7831,.0661;2.1279,.8281,.1649;3.6728,-.8587,1.1721;-1.1677,-1.1502,.0107;2.8722,-2.7356,-.8761;2.1845,1.3712,-1.118;1.891,1.7147,1.2216;-2.2986,-1.8922,.3547;-1.327,.1916,-.3512;1.9942,2.7404,-1.2831;-3.567,-1.3138,.357;-2.5857,.7823,-.3606;1.7597,3.5276,-.1586;-3.6965,.0228,-.001;1.4576,-2.1203,1.8209;.6294,-.5662,1.8466;.0836,-2.8706,.1271;3.6737,-.2657,2.0878;4.5037,-.5161,.5511;3.8388,-1.9015,1.4485;3.9587,-2.671,-.8095;2.6127,-3.1796,-1.8364;2.5029,-3.3882,-.0714;2.3564,.717,-1.9622;1.8388,1.3466,2.2435;-2.1962,-2.9386,.6237;-.4625,.7754,-.6373;2.0232,3.1902,-2.2689;-4.4415,-1.8926,.625;-2.7067,1.8205,-.6421;1.6048,4.5985,-.2525; 0.4827192 0.2020837 0.1591648 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= 1.15D-06 NBF= 941 NBsUse= 937 1.00D-06 EigRej= 9.80D-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= 1058 1058 1058 1058 1058 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1265.07937625987 -1265.13449081131 -0.055114551445 -1265.13440147143 0.000089339885 -1265.13479879576 -0.000397324333 -1265.13483549864 -0.000036702877 -1265.13484116008 -0.000005661447 -1265.13484171322 -0.000000553133 -1265.13484174717 -0.000000033951 -1265.13484175116 -0.000000003994 -1265.13484175183 -0.000000000664 -1265.13484175192 -0.000000000097 -1265.13484175184 0.000000000083 -1265.13484175 12 1.260225734921e+03 -6.280203668845e+03 2.097375096761e+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. PT43752.400S 2021-11-24T14:22:25.000 -101.55223 -19.15944 -14.36895 -14.31443 -10.24041 -10.23929 -10.23786 -10.21038 -10.20813 -10.20221 -10.19417 -10.19416 -10.19127 -10.19074 -10.18952 -10.18909 -10.18864 -10.18540 -10.18517 -10.18289 -9.46693 -7.23076 -7.22219 -7.22184 -1.08686 -0.94821 -0.89703 -0.88256 -0.84888 -0.82280 -0.80070 -0.77123 -0.76512 -0.74833 -0.72358 -0.70101 -0.64491 -0.63956 -0.63150 -0.62369 -0.59163 -0.57606 -0.54096 -0.52189 -0.50796 -0.50049 -0.49257 -0.49192 -0.47102 -0.46756 -0.45558 -0.44975 -0.44107 -0.43853 -0.42888 -0.41851 -0.41390 -0.40786 -0.40445 -0.39857 -0.39677 -0.38825 -0.38151 -0.36695 -0.36426 -0.35385 -0.34954 -0.33465 -0.31683 -0.30004 -0.29011 -0.27275 -0.26594 -0.26388 -0.24997 -0.24584 -0.03873 -0.03317 -0.02935 -0.02792 -0.01202 0.00177 0.00370 0.01108 0.01324 0.01941 0.02597 0.02851 0.03534 0.03787 0.04192 0.04638 0.05096 0.05361 0.05583 0.06181 0.06224 0.06748 0.07331 0.07822 0.08063 0.08112 0.08765 0.09224 0.09304 0.09749 0.10257 0.10479 0.10931 0.11625 0.11868 0.12007 0.12227 0.12500 0.12799 0.13190 0.13436 0.13962 0.14229 0.14656 0.14937 0.15015 0.15294 0.15686 0.15812 0.16231 0.16735 0.16761 0.17130 0.17449 0.17654 0.17794 0.17939 0.18107 0.18550 0.18797 0.18906 0.19257 0.19622 0.20055 0.20216 0.20437 0.20795 0.21077 0.21236 0.21839 0.22063 0.22314 0.22510 0.22766 0.23001 0.23246 0.23821 0.23938 0.24259 0.24793 0.24989 0.25126 0.25841 0.26198 0.26345 0.26628 0.27123 0.27192 0.27548 0.27952 0.28484 0.28703 0.29041 0.29525 0.29701 0.29909 0.30411 0.31024 0.31099 0.31569 0.31825 0.31970 0.32083 0.32746 0.33131 0.33469 0.33986 0.34372 0.34829 0.34889 0.35232 0.36136 0.36279 0.37261 0.37350 0.37531 0.37797 0.38624 0.39217 0.39417 0.40157 0.40714 0.40764 0.41561 0.41616 0.41978 0.42441 0.43226 0.43616 0.43906 0.44441 0.44778 0.45221 0.45563 0.45998 0.46275 0.46757 0.46834 0.47359 0.47782 0.48211 0.49017 0.49564 0.49681 0.50355 0.50786 0.51075 0.51517 0.51934 0.52254 0.52893 0.53522 0.54043 0.54414 0.54756 0.55031 0.55195 0.55526 0.55823 0.56052 0.56563 0.56662 0.57449 0.57699 0.57792 0.58227 0.58433 0.58628 0.58971 0.59232 0.59372 0.59834 0.60408 0.60758 0.61218 0.61388 0.61859 0.62258 0.62882 0.63299 0.63452 0.64136 0.64587 0.65065 0.65317 0.65822 0.66414 0.67134 0.67401 0.67961 0.68424 0.68968 0.69726 0.69766 0.70040 0.70750 0.71309 0.71671 0.72350 0.72613 0.73180 0.74020 0.74288 0.74817 0.75752 0.76051 0.76490 0.76704 0.77396 0.77694 0.78015 0.78387 0.79273 0.79687 0.80273 0.81069 0.82076 0.82739 0.83251 0.83661 0.84105 0.85161 0.85365 0.85652 0.86237 0.87275 0.87444 0.88028 0.88615 0.89132 0.89729 0.90394 0.91257 0.91783 0.92104 0.92798 0.93921 0.94399 0.95707 0.95977 0.96995 0.97685 0.98435 0.98961 0.99931 1.00182 1.01123 1.01535 1.02229 1.02346 1.03242 1.03704 1.05278 1.05513 1.06494 1.07018 1.07813 1.08734 1.09158 1.09378 1.10027 1.10930 1.11143 1.11826 1.12017 1.12717 1.13468 1.13750 1.14034 1.14510 1.14791 1.15520 1.16003 1.16507 1.16820 1.16994 1.17810 1.18076 1.18665 1.18883 1.19441 1.19774 1.20471 1.20848 1.21357 1.21727 1.22229 1.22957 1.23273 1.23839 1.24176 1.24506 1.25173 1.25383 1.25755 1.26907 1.27113 1.27695 1.28320 1.28372 1.29136 1.29352 1.30137 1.30454 1.30840 1.32234 1.32483 1.32570 1.32805 1.32988 1.33867 1.34332 1.34716 1.35468 1.35815 1.36682 1.37250 1.37556 1.38120 1.38221 1.38708 1.39087 1.39914 1.40635 1.41479 1.41673 1.41747 1.42828 1.43028 1.43467 1.44476 1.45002 1.45816 1.45853 1.46182 1.47753 1.47952 1.48441 1.48884 1.49520 1.50102 1.50762 1.51175 1.52282 1.52603 1.53733 1.54387 1.54595 1.56648 1.57469 1.58160 1.58662 1.59008 1.60068 1.60443 1.60944 1.62254 1.63141 1.63651 1.63860 1.64360 1.65243 1.65479 1.66375 1.67452 1.68213 1.69820 1.70562 1.70769 1.71276 1.72735 1.73227 1.74122 1.74848 1.75692 1.76252 1.77652 1.78674 1.80118 1.81126 1.82362 1.83003 1.83423 1.84844 1.85589 1.86616 1.88466 1.89568 1.90997 1.91137 1.92170 1.93774 1.94906 1.95877 1.97538 1.97905 1.98057 1.98796 1.98953 2.00499 2.01032 2.02284 2.03492 2.03581 2.03721 2.05332 2.06417 2.06978 2.08919 2.09724 2.10020 2.10810 2.11315 2.11442 2.12489 2.13087 2.13706 2.15000 2.17307 2.17837 2.18503 2.18859 2.19504 2.20617 2.21609 2.21662 2.22444 2.23997 2.24732 2.26009 2.27159 2.28052 2.28268 2.29614 2.31160 2.32623 2.33636 2.34462 2.36873 2.36924 2.37580 2.40174 2.40777 2.42737 2.43428 2.43920 2.45037 2.46527 2.47436 2.48125 2.49763 2.52396 2.53917 2.54416 2.55733 2.56374 2.56976 2.58350 2.59843 2.61101 2.61783 2.63940 2.64750 2.65660 2.67125 2.69943 2.71830 2.72467 2.73711 2.74905 2.76347 2.77126 2.78249 2.79086 2.80517 2.81298 2.82364 2.82644 2.83330 2.83808 2.84650 2.85345 2.85927 2.86969 2.88079 2.88436 2.88755 2.89265 2.89562 2.90630 2.91657 2.91973 2.92461 2.93178 2.94087 2.94762 2.94922 2.95144 2.96908 2.97201 2.97821 2.99795 2.99893 3.00627 3.02116 3.02272 3.04039 3.04901 3.06204 3.07273 3.08002 3.08795 3.09253 3.10803 3.11578 3.12642 3.13910 3.14525 3.15454 3.16848 3.17437 3.17750 3.17952 3.18975 3.20801 3.21704 3.22308 3.23520 3.23999 3.24476 3.25264 3.26058 3.26848 3.27623 3.28404 3.29085 3.29517 3.30619 3.30640 3.31258 3.31766 3.32848 3.34157 3.34892 3.35825 3.37368 3.37694 3.39062 3.39293 3.40424 3.41660 3.42416 3.43102 3.44079 3.45157 3.45827 3.46762 3.47460 3.48338 3.49104 3.50010 3.52270 3.52606 3.54150 3.54398 3.55189 3.56342 3.57190 3.59205 3.59796 3.60817 3.61289 3.61983 3.62989 3.63747 3.65435 3.66108 3.66688 3.67596 3.68248 3.70487 3.71234 3.71372 3.73435 3.73874 3.75381 3.76830 3.78211 3.78855 3.78998 3.80167 3.81477 3.83027 3.84069 3.84426 3.88114 3.89517 3.90207 3.91101 3.92192 3.92837 3.94263 3.95853 3.97527 3.99144 3.99898 4.01098 4.01414 4.01990 4.04450 4.06921 4.08840 4.09159 4.11142 4.12813 4.14119 4.16969 4.17224 4.17833 4.19456 4.19762 4.21653 4.23734 4.24394 4.25233 4.25980 4.26680 4.27303 4.28152 4.29722 4.30361 4.31297 4.31926 4.33153 4.33459 4.34122 4.34678 4.35527 4.36218 4.36665 4.37818 4.38131 4.38459 4.39690 4.40252 4.41577 4.42240 4.43031 4.43623 4.45285 4.46372 4.46837 4.47405 4.48375 4.49883 4.51132 4.51749 4.53141 4.54911 4.55385 4.55545 4.55919 4.57453 4.59052 4.59701 4.60959 4.61150 4.64076 4.64716 4.65555 4.66789 4.68544 4.70290 4.72595 4.73116 4.74819 4.75333 4.77674 4.79662 4.80557 4.82915 4.83091 4.84230 4.86795 4.89584 4.91038 4.92305 4.93147 4.93225 4.97062 4.98690 5.00385 5.01556 5.06331 5.11013 5.13049 5.14976 5.15837 5.16277 5.20076 5.21025 5.27269 5.27880 5.33377 5.36712 5.43528 5.44080 5.46205 5.49457 5.52076 5.57475 5.58921 5.60562 5.63261 5.69260 5.73168 5.74913 5.75937 5.79984 5.81300 5.83578 5.84985 5.85453 5.86689 5.87037 5.89467 5.89687 5.90712 5.92714 5.96019 5.97610 6.01281 6.03381 6.06332 6.07550 6.14142 6.18597 6.21936 6.44965 6.59444 6.85664 6.90175 7.08754 7.09487 7.11352 7.14257 7.15530 7.16920 7.18988 7.20206 7.23997 7.25542 7.26730 7.27947 7.28609 7.30210 7.31047 7.31747 7.33338 7.34183 7.36044 7.38205 7.38742 7.39855 7.40956 7.42269 7.43412 7.44422 7.45480 7.45814 7.48299 7.48441 7.49919 7.55226 7.59327 7.59764 7.60252 7.61520 7.62964 7.63410 7.66449 7.68379 7.71344 7.76216 7.78386 7.81005 7.85673 7.86429 7.86860 7.87313 7.88858 7.89990 7.91655 7.92420 7.95032 7.97011 7.97674 8.03319 8.04649 8.06965 8.09168 8.10459 8.11158 8.14836 8.18236 8.24033 8.26094 8.28256 8.28729 8.37179 8.39531 8.40427 8.41871 8.44908 8.46797 8.48787 8.57751 8.74612 8.76811 8.90201 8.96827 9.38013 10.03434 10.40200 10.50997 10.51254 10.61811 10.70942 10.77865 11.16067 11.20116 11.30860 11.47638 14.50669 14.53360 14.59188 14.89340 15.09539 23.99926 24.30482 24.36402 24.40848 24.41965 24.48003 24.53219 24.91192 24.95775 24.96836 25.20953 25.36425 25.40631 25.40745 25.67486 25.79055 26.04651 27.11850 28.12376 36.03664 36.32841 50.34229 216.04144 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 Cl O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.295485 -0.643885 -0.284041 -1.003037 -0.180965 -0.070365 0.250742 0.814606 -0.228537 0.609338 -0.046054 -0.070102 -0.076988 -0.414589 -0.386590 -0.198657 -0.740439 -0.597612 -0.001135 0.968630 0.129613 0.131549 0.114981 0.162126 0.165418 0.177351 0.145033 0.136287 0.148178 0.153424 0.156846 0.130534 0.270686 0.131133 0.147543 0.147093 0.147371 -0.00000 2.7883 -3.1672 0.4102 4.2396 -129.7958 -120.6651 -128.1141 -2.7981 -1.0669 -11.1504 -3.6042 5.5266 -1.9224 -2.7981 -1.0669 -11.1504 53.4183 -31.6963 -6.9881 -8.6663 -39.8835 1.8943 6.4922 -3.4491 -28.2351 -6.9354 -6160.5623 -2394.4923 -658.7190 -46.3281 -25.7322 -62.9798 -101.8442 -12.1761 -16.4593 -1372.6965 -1124.3832 -549.9053 -30.2598 -63.2919 -20.3426 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-DUBNIO PAULAPLA 2021-11-24T00:00:00.000 0 Single Point pyrisoxazole_RS CONF14 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1265.1348418 RMSD=6.536e-09 Dipole=1.5051215,-0.6988111,0.168654 Quadrupole=-0.1478443,2.2353709,-2.0875266,-3.8249001,2.5062189,-7.8188999 PG=C01 [X(C16H17Cl1N2O1)] 0 -5.0429834112 -1.4619918728 -0.2252983213 0 1.5628889805 -0.9066823978 -1.1646561702 0 2.8005779343 -0.2842956772 -0.7992721799 0 0.3911167006 3.3940500127 1.2689204557 0 2.493437208 0.3096660053 0.5233992564 0 1.6181520519 -0.7846078283 1.208298744 0 1.0062782563 -1.5586621683 0.0155914458 0 1.6968911948 1.6023416292 0.2961856259 0 3.7666684014 0.6403547767 1.3146443853 0 -0.4978059945 -1.5343924315 -0.0813753558 0 3.8606649774 -1.2924420752 -0.8334487764 0 1.563186584 2.1863796828 -0.9627973002 0 1.0888241443 2.2606565369 1.3711442193 0 -1.2364280268 -2.6886689367 0.1831106312 0 -1.1807976721 -0.3566526442 -0.4029436753 0 0.8352300486 3.3663435536 -1.0884742651 0 -2.629980157 -2.6768939304 0.1463910546 0 -2.5701461346 -0.3291626683 -0.4504925339 0 0.2679935276 3.9315424944 0.0507878066 0 -3.2837377951 -1.4920500695 -0.1701463116 0 2.2421909257 -1.4443598109 1.8143624945 0 0.8512668922 -0.3648287292 1.8558973569 0 1.3429895848 -2.6008544995 0.0329092201 0 3.4993276983 1.1348066705 2.2496341894 0 4.4025605144 1.3225025735 0.7455654997 0 4.3360696036 -0.2574999384 1.5616793667 0 4.8237511515 -0.7951194885 -0.7139078455 0 3.8325129655 -1.7538888294 -1.8198408314 0 3.7673851973 -2.0790225746 -0.0702903337 0 2.011157418 1.7026575338 -1.8205027469 0 1.1624952603 1.8513926065 2.3758920246 0 -0.7234079496 -3.6151918291 0.4195880551 0 -0.6222192297 0.5419838146 -0.6276320778 0 0.7059893468 3.8388640791 -2.0553557098 0 -3.1990941427 -3.5741906358 0.3526428705 0 -3.0964673055 0.5830230536 -0.7007306617 0 -0.3080310792 4.8502190973 -0.0125048399