Gaussian 16 GINC-DUBNIO PAULAPLA Optimization pyrisoxazole_RR CONF4 water EM64L-G16RevC.01 22-Nov-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 37 37 76 76 550 (5D, 7F) 6-311+G(d,p) 105 105 C1[X(C16H17ClN2O)] C1[X(C16H17ClN2O)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 271.63699999999983 0 1 AuxInfo=1/0/N:9,11,16,12,14,15,17,18,19,6,13,10,8,20,7,5,1,4,3,2/E:(5,6)(7,8)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,18.2/rA:37ClONN2CCCC3CC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;s3;s5;s2s6;s5;s5;s7;s3;s8;s4s8;s10;s10;s12;s14;s15;s4s16;s1s17s18;s6;s6;s7;s9;s9;s9;s11;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2860924/Gau-105663.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2860924/" chk=/home/paulapla/almacen/ADAMA/censo_results/pyrisoxazole_RR/water/CONF4/opt- #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization pyrisoxazole_RR CONF4 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 35 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 2 3 3 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 11 11 11 12 12 13 14 14 15 15 16 16 17 17 18 18 19 20 3 7 5 11 13 19 6 8 9 7 21 22 10 23 12 13 24 25 26 14 15 27 28 29 16 30 31 17 32 18 33 19 34 20 35 20 36 37 1.7336 1.4092 1.431 1.4779 1.458 1.3253 1.33 1.5362 1.5101 1.5317 1.5362 1.089 1.0901 1.5069 1.0962 1.3878 1.3944 1.0901 1.0896 1.0899 1.3935 1.3896 1.0882 1.0875 1.0955 1.3872 1.0819 1.0844 1.3843 1.0835 1.3893 1.0808 1.3824 1.081 1.387 1.0813 1.3833 1.0814 1.0833 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 109.713 102.5067 108.0401 114.5127 117.7327 102.7282 111.7445 109.3282 114.8154 110.3629 107.7526 102.284 112.3951 111.8537 112.9017 109.9903 107.4446 105.195 109.7685 109.491 114.7314 109.6018 107.9713 122.6558 120.2812 116.9276 111.0833 112.4983 109.7569 107.9432 107.8951 107.4897 118.3499 123.0987 118.548 108.407 109.6017 115.2476 106.9878 108.3367 107.9523 119.3732 121.1305 119.4953 124.3091 115.6351 120.0548 121.3266 119.992 118.6814 120.8197 120.7972 118.3829 118.6304 120.9687 120.4009 119.0068 120.1821 120.8109 119.45 119.873 120.677 123.0133 116.6078 120.3781 119.4983 119.6567 120.8449 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 37.9639 -83.3144 -17.8421 -141.7792 99.8615 -41.6864 -165.2816 75.5244 75.0432 -48.552 -167.746 -54.5835 -171.031 66.9852 -168.0883 75.4643 -46.5196 0.8541 -179.5081 0.1924 179.8553 30.5259 151.8906 -87.1382 152.0517 -86.5836 34.3876 -85.9469 35.4178 156.389 135.1765 -49.1854 18.7045 -165.6574 -104.7014 70.9366 61.8328 -59.3021 -178.9323 174.1191 52.9842 -66.646 -59.803 179.062 59.4319 -8.7578 111.9704 -126.3864 -129.7733 -9.0451 112.5981 110.228 -129.0437 -7.4005 -176.9688 2.3518 64.8548 -115.8247 -57.6731 121.6474 176.7088 -2.9397 0.9334 -178.7151 -177.2978 3.0795 -1.4163 178.9609 -179.8825 0.0613 0.7655 -179.2907 -179.9242 0.2358 -0.605 179.5551 -0.0114 -179.9814 179.643 -0.327 -0.4471 179.6811 179.6084 -0.2634 0.1354 -179.8567 179.9791 -0.0129 -0.5983 179.7511 179.3719 -0.2787 -179.9915 -0.0427 -0.1205 179.8283 -179.8551 0.1961 0.1368 -179.8119 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1621.1219144526 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= 1.18D-06 NBF= 550 NBsUse= 548 1.00D-06 EigRej= 8.35D-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) 0.00111 0.00347 0.00461 0.00762 0.00881 0.01545 0.01621 0.01897 0.02169 0.02212 0.02242 0.02249 0.02253 0.02271 0.02278 0.02285 0.02289 0.02302 0.02303 0.02339 0.02355 0.02427 0.02562 0.03886 0.03971 0.04686 0.05261 0.05513 0.05603 0.05671 0.05890 0.06735 0.07079 0.07339 0.07843 0.08170 0.08539 0.08994 0.11859 0.14926 0.15704 0.15806 0.15971 0.15996 0.16000 0.16000 0.16001 0.16004 0.16017 0.16035 0.16057 0.16140 0.16468 0.16962 0.18892 0.19374 0.20723 0.21578 0.22034 0.22120 0.23372 0.23403 0.23756 0.24533 0.24979 0.25429 0.26769 0.27773 0.29721 0.30240 0.32112 0.32628 0.33601 0.34118 0.34414 0.34807 0.34820 0.34898 0.34963 0.35049 0.35303 0.35392 0.35488 0.35584 0.35748 0.35809 0.35835 0.35874 0.35967 0.36158 0.37845 0.38871 0.39989 0.43167 0.43383 0.43640 0.46230 0.47107 0.47232 0.47447 0.48064 0.48954 0.53549 0.57995 0.60538 -5.47641149e-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 3.34419 2.73339 2.75383 2.83980 2.78446 2.52792 2.53804 2.92737 2.87584 2.90992 2.92143 2.05780 2.05749 2.85673 2.06652 2.63463 2.64758 2.06356 2.06004 2.06433 2.64520 2.63795 2.05912 2.05826 2.07063 2.63356 2.04573 2.04885 2.62999 2.05004 2.63718 2.04424 2.62385 2.04718 2.63012 2.04586 2.62470 2.04601 2.05001 1.90135 1.77925 1.87276 1.99425 2.04815 1.80230 1.94610 1.89017 2.00753 1.92250 1.89154 1.80711 1.94629 1.95017 1.96079 1.90906 1.89028 1.83311 1.91678 1.89144 2.01317 1.91264 1.89317 2.14611 2.09317 2.04203 1.93072 1.93788 1.91081 1.89786 1.89482 1.89080 2.06425 2.14497 2.07382 1.87776 1.90016 1.99129 1.88852 1.90462 1.89904 2.08313 2.11184 2.08819 2.17177 2.02166 2.08972 2.11444 2.08990 2.07884 2.10873 2.09608 2.07837 2.07453 2.10997 2.09869 2.07184 2.10608 2.10526 2.07714 2.10196 2.10408 2.14651 2.03307 2.10360 2.08022 2.08265 2.12030 0.69025 -1.41086 -0.38086 -2.55569 1.66221 -0.70543 -2.87056 1.33296 1.30849 -0.85664 -2.93630 -0.95155 -2.99437 1.16407 -2.91015 1.33022 -0.79453 0.01541 -3.13492 0.00333 3.14001 0.47845 2.59057 -1.57426 2.60272 -1.56835 0.55001 -1.53697 0.57515 2.69351 2.33976 -0.86959 0.29541 -2.91394 -1.86457 1.20927 1.08531 -1.02352 -3.11044 3.04457 0.93574 -1.15118 -1.02846 -3.13729 1.05898 -0.07601 2.03664 -2.10455 -2.17831 -0.06566 2.07634 2.00518 -2.16535 -0.02336 -2.88254 0.27777 1.33401 -1.78887 -0.81832 2.34198 3.09250 -0.04207 0.01681 -3.11777 -3.10331 0.04735 -0.02551 3.12515 -3.10839 0.02971 0.01528 -3.12981 3.11397 -0.02971 -0.00882 3.13069 -0.00026 3.14103 3.13441 -0.00749 -0.01032 3.13685 3.13475 -0.00127 -0.00232 3.13976 3.14133 0.00023 -0.01063 3.13607 3.13127 -0.00522 -3.13826 -0.00125 -0.00225 3.13477 -3.13869 0.00749 0.00241 -3.13460 0.00001 -0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00001 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 0.00001 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 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 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-0.00000 -0.00002 -0.00004 -0.00001 0.00001 -0.00006 0.00000 0.00001 0.00002 -0.00000 0.00001 -0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00002 -0.00001 0.00002 0.00000 0.00002 0.00002 0.00002 0.00003 -0.00004 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00006 -0.00004 -0.00001 0.00003 -0.00004 0.00002 0.00001 -0.00000 -0.00005 0.00005 0.00000 0.00001 0.00000 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00000 0.00002 -0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00000 0.00002 -0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00001 -0.00008 -0.00009 0.00014 0.00012 0.00013 -0.00003 0.00000 -0.00003 -0.00001 0.00002 -0.00001 0.00012 0.00012 0.00011 0.00012 0.00012 0.00012 -0.00001 -0.00002 -0.00002 0.00002 0.00011 0.00012 0.00006 0.00012 0.00013 0.00006 0.00008 0.00009 0.00002 0.00001 0.00005 0.00000 0.00004 0.00006 0.00009 -0.00004 -0.00004 -0.00004 -0.00001 -0.00001 -0.00001 -0.00007 -0.00007 -0.00007 -0.00015 -0.00011 -0.00010 -0.00015 -0.00012 -0.00010 -0.00014 -0.00010 -0.00009 -0.00032 -0.00034 -0.00034 -0.00035 -0.00036 -0.00038 0.00001 -0.00001 -0.00003 -0.00005 -0.00000 0.00001 0.00003 0.00004 -0.00004 -0.00003 -0.00003 -0.00002 0.00006 0.00004 0.00004 0.00002 0.00000 -0.00000 0.00002 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00000 0.00001 0.00002 -0.00001 0.00003 -0.00001 -0.00001 0.00002 -0.00001 0.00002 0.00002 -0.00001 0.00001 -0.00002 3.34422 2.73338 2.75390 2.83977 2.78448 2.52792 2.53802 2.92733 2.87583 2.90993 2.92137 2.05780 2.05750 2.85675 2.06652 2.63464 2.64757 2.06355 2.06004 2.06433 2.64520 2.63795 2.05912 2.05826 2.07063 2.63355 2.04574 2.04885 2.63000 2.05004 2.63719 2.04424 2.62387 2.04718 2.63010 2.04585 2.62469 2.04601 2.05001 1.90137 1.77924 1.87278 1.99425 2.04816 1.80231 1.94611 1.89020 2.00749 1.92248 1.89154 1.80711 1.94629 1.95015 1.96080 1.90912 1.89024 1.83310 1.91681 1.89140 2.01319 1.91266 1.89317 2.14607 2.09321 2.04204 1.93072 1.93788 1.91083 1.89785 1.89481 1.89079 2.06424 2.14499 2.07381 1.87775 1.90018 1.99127 1.88850 1.90463 1.89904 2.08313 2.11183 2.08820 2.17176 2.02166 2.08973 2.11445 2.08990 2.07884 2.10874 2.09607 2.07838 2.07452 2.10997 2.09869 2.07182 2.10607 2.10527 2.07714 2.10196 2.10409 2.14651 2.03308 2.10359 2.08022 2.08264 2.12032 0.69017 -1.41094 -0.38072 -2.55557 1.66234 -0.70546 -2.87056 1.33293 1.30848 -0.85662 -2.93632 -0.95144 -2.99425 1.16418 -2.91003 1.33034 -0.79441 0.01541 -3.13494 0.00331 3.14003 0.47856 2.59069 -1.57421 2.60284 -1.56822 0.55007 -1.53689 0.57524 2.69353 2.33977 -0.86954 0.29541 -2.91390 -1.86452 1.20936 1.08527 -1.02356 -3.11048 3.04456 0.93573 -1.15119 -1.02854 -3.13737 1.05890 -0.07616 2.03653 -2.10465 -2.17846 -0.06578 2.07623 2.00504 -2.16546 -0.02345 -2.88286 0.27743 1.33367 -1.78923 -0.81868 2.34161 3.09251 -0.04208 0.01678 -3.11781 -3.10331 0.04736 -0.02547 3.12519 -3.10843 0.02968 0.01525 -3.12983 3.11402 -0.02967 -0.00878 3.13072 -0.00025 3.14102 3.13443 -0.00747 -0.01032 3.13685 3.13473 -0.00128 -0.00234 3.13975 3.14132 0.00024 -0.01060 3.13605 3.13130 -0.00523 -3.13827 -0.00123 -0.00226 3.13479 -3.13867 0.00748 0.00242 -3.13462 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000003 0.001294 0.000243 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.019934e-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 1.7697 1.4464 1.4573 1.5028 1.4735 1.3377 1.3431 1.5491 1.5218 1.5399 1.546 1.0889 1.0888 1.5117 1.0936 1.3942 1.401 1.092 1.0901 1.0924 1.3998 1.3959 1.0896 1.0892 1.0957 1.3936 1.0826 1.0842 1.3917 1.0848 1.3955 1.0818 1.3885 1.0833 1.3918 1.0826 1.3889 1.0827 1.0848 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 108.9395 101.9438 107.3011 114.2623 117.3501 103.2641 111.5031 108.2989 115.0229 110.151 108.3771 103.5399 111.5143 111.7363 112.3453 109.3813 108.3053 105.0296 109.8236 108.3717 115.3463 109.5864 108.4707 122.9631 119.9296 116.9999 110.6219 111.0321 109.4815 108.7393 108.5653 108.3348 118.2725 122.898 118.821 107.5875 108.8711 114.0926 108.2041 109.1267 108.8071 119.3545 120.9997 119.6445 124.4332 115.8326 119.7323 121.1484 119.7423 119.109 120.8216 120.0964 119.082 118.8618 120.8921 120.2461 118.7075 120.6692 120.6225 119.0115 120.4333 120.5551 122.986 116.4862 120.5272 119.1879 119.3271 121.4844 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 39.5485 -80.8361 -21.8219 -146.4303 95.2375 -40.4184 -164.4711 76.373 74.9709 -49.0817 -168.2377 -54.52 -171.5647 66.6962 -166.7394 76.2159 -45.5233 0.8832 -179.6178 0.1907 179.9094 27.4131 148.4287 -90.1986 149.1248 -89.8596 31.5131 -88.0618 32.9538 154.3265 134.0584 -49.8237 16.9257 -166.9564 -106.8321 69.2858 62.1836 -58.6436 -178.2151 174.4411 53.6139 -65.9576 -58.9265 -179.7537 60.6749 -4.3551 116.6909 -120.5818 -124.808 -3.7621 118.9653 114.8884 -124.0657 -1.3383 -165.1571 15.9148 76.4333 -102.4948 -46.8861 134.1858 177.1874 -2.4105 0.9631 -178.6348 -177.8063 2.713 -1.4615 179.0578 -178.0975 1.7024 0.8752 -179.3249 178.4172 -1.7021 -0.5053 179.3755 -0.0148 179.9676 179.5886 -0.4289 -0.5912 179.7285 179.6077 -0.0726 -0.1332 179.895 179.9848 0.013 -0.6088 179.6835 179.4086 -0.2991 -179.8092 -0.0714 -0.1287 179.6091 -179.8335 0.4291 0.1382 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0419529452 PCM SMD-Coulomb. 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4.880621 3.584077 0.000000 8.884183 2.320366 1.458029 4.280995 2.469413 2.973532 2.965327 2.871472 3.782007 4.409933 0.000000 9.413458 4.632470 3.660704 2.773662 2.543199 2.941851 4.379250 1.387769 3.433529 5.463118 3.804551 0.000000 10.012264 4.315136 2.965630 1.325292 2.519542 3.849087 4.804993 1.394363 3.100662 5.955046 3.241338 2.371241 0.000000 3.984335 3.694814 4.720950 8.048010 4.369842 3.146375 2.491301 5.650284 4.529644 1.393477 5.439040 5.934484 6.872180 0.000000 3.991181 2.756237 3.977025 7.756508 4.076359 3.629882 2.547303 5.577228 3.788443 1.389648 5.049444 6.365458 6.452670 2.392432 0.000000 10.748194 5.895284 4.784107 2.384001 3.802416 4.324091 5.739086 2.395571 4.562653 6.849449 4.745625 1.387203 2.699936 7.300872 7.726194 0.000000 2.701314 4.824084 5.922802 9.230798 5.552657 4.435486 3.780858 6.853926 5.435594 2.421539 6.746151 7.131791 8.047874 1.384292 2.777607 8.482573 0.000000 2.700436 4.145038 5.346719 8.980051 5.325746 4.794733 3.818507 6.796760 4.833255 2.416536 6.436321 7.500129 7.693915 2.767589 1.389323 8.857661 2.409306 0.000000 11.553251 6.260260 4.973151 1.329977 4.237535 5.129812 6.406086 2.730310 4.873657 7.574599 4.901630 2.381862 2.272815 8.215165 8.294329 1.382441 9.405341 9.479179 0.000000 1.733629 4.990456 6.170595 9.640910 5.944077 5.110489 4.287373 7.345914 5.552996 2.781452 7.160220 7.826100 8.400706 2.387886 2.394514 9.186138 1.386972 1.383337 9.973194 0.000000 6.302473 3.184041 3.291802 5.432285 2.195610 1.088983 2.201757 3.067535 2.624913 2.622553 4.045335 3.164386 4.398043 2.840900 3.678477 4.514817 3.971700 4.613729 5.457617 4.722351 0.000000 7.555353 3.025017 2.845726 4.943122 2.189740 1.090050 2.166324 2.692247 3.445817 3.337152 2.928338 2.696762 3.998219 3.689583 4.539637 3.984409 5.033087 5.691966 4.913809 5.884289 1.756646 0.000000 6.426517 2.072722 2.908524 6.554057 3.183593 2.165972 1.096218 4.330865 4.149626 2.119350 3.037294 4.816753 5.396157 2.739995 3.239900 6.121920 4.056493 4.411917 6.842211 4.726349 2.878743 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1.773515 1.769437 0.000000 9.078499 2.511312 2.080558 5.207658 3.403471 3.818263 3.350951 3.957648 4.546744 4.679723 1.089641 4.912777 4.195546 5.712222 5.241461 5.825441 6.983998 6.601806 5.911499 7.346474 4.887117 3.862291 3.186551 4.712215 4.694286 5.473298 0.000000 9.920617 3.297634 2.096571 3.522830 2.869821 3.689536 3.947147 2.720168 4.126272 5.407801 1.089182 3.626551 2.691555 6.413175 6.033656 4.289485 7.739658 7.428075 4.208023 8.161607 4.700531 3.586293 3.992343 4.147648 4.673901 4.891516 1.764983 0.000000 8.809324 2.709542 2.165617 4.687805 2.720309 2.702174 2.767572 3.050504 4.199078 4.268045 1.095731 3.599190 3.750598 5.032157 5.204168 4.583552 6.409318 6.547891 5.014955 7.042599 3.772741 2.343158 2.474197 4.650658 4.536622 4.861691 1.780551 1.776637 0.000000 8.967846 4.724600 4.023124 3.876362 2.801955 2.613887 4.113393 2.161101 3.727941 5.115563 4.174982 1.082556 3.381152 5.485413 6.058722 2.146285 6.649528 7.138495 3.377628 7.377183 2.678425 2.161567 4.419995 4.378660 4.506455 3.449826 5.235243 4.217571 3.717646 0.000000 10.150031 4.124644 2.748548 2.056443 2.724822 4.227120 4.907532 2.155250 3.053060 6.061575 3.210327 3.373698 1.084203 7.215867 6.294122 3.797404 8.364951 7.581875 3.254985 8.505789 4.840770 4.554367 5.485879 2.473257 3.907716 3.651243 3.927886 2.650533 3.956578 4.293788 0.000000 4.873987 4.072826 5.009433 8.191928 4.685904 3.220234 2.682645 5.790464 5.241195 2.154747 5.370208 5.874327 7.087375 1.084834 3.391715 7.194468 2.140729 3.870731 8.216419 3.376429 3.074032 3.344101 2.531199 6.279531 4.845234 5.376801 5.711123 6.320036 4.769158 5.124214 7.367489 0.000000 4.874176 2.440669 3.567482 7.348204 3.811783 3.720029 2.779734 5.313117 3.370626 2.152521 4.765699 6.273611 6.018063 3.391795 1.081765 7.594566 3.874568 2.141331 8.018992 3.376317 3.842546 4.707216 3.633466 3.909962 2.353715 4.043253 4.848597 5.623266 5.096130 6.175065 5.671323 4.292461 0.000000 11.397599 6.806328 5.761691 3.370127 4.717662 5.001298 6.453063 3.396225 5.503583 7.560239 5.638280 2.160100 3.796408 7.967424 8.432595 1.083321 9.123480 9.541271 2.148679 9.834815 5.120763 4.488950 6.684997 5.770956 6.486958 5.155554 6.694260 5.204615 5.306088 2.485309 4.879668 7.555467 8.413969 0.000000 2.872527 5.816837 6.955054 10.238906 6.591322 5.276664 4.654899 7.818365 6.672034 3.413434 7.577115 7.945049 9.085359 2.155474 3.875467 9.271912 1.082621 3.405808 10.301979 2.155047 4.811409 5.641042 4.748078 7.689685 6.006211 6.668337 7.826368 8.558193 7.122673 7.167587 9.272335 2.471751 4.957169 9.602477 0.000000 2.871760 4.811370 5.997055 9.579193 6.002000 5.596939 4.708564 7.473672 5.331670 3.408533 7.157412 8.248455 8.279390 3.868614 2.156495 9.590019 3.405876 1.082702 10.148632 2.151821 5.339124 6.543309 5.412677 5.915935 4.259373 5.653174 7.214776 8.054224 7.342662 7.957477 7.990810 4.953400 2.469796 10.296918 4.298288 0.000000 12.802121 7.384816 6.046235 2.068879 5.349916 6.235352 7.516141 3.831772 5.958310 8.752083 5.887721 3.386367 3.259240 9.475229 9.393813 2.152883 10.678290 10.611287 1.084817 11.183064 6.569280 5.942734 7.837023 5.762515 7.035680 5.837849 6.825571 5.082029 5.961593 4.284666 4.119019 9.233721 9.091364 2.485204 11.326582 11.214594 0.000000 C16H17ClN2O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 271.63699999999983 AuxInfo=1/0/N:9,11,16,12,14,15,17,18,19,6,13,10,8,20,7,5,1,4,3,2/E:(5,6)(7,8)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,18.2/rA:37ClONN2CCCC3CC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;s3;s5;s2s6;s5;s5;s7;s3;s8;s4s8;s10;s10;s12;s14;s15;s4s16;s1s17s18;s6;s6;s7;s9;s9;s9;s11;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9307775 0.1239785 0.1205064 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= 559 558 559 559 559 MxSgAt= 37 MxSgA2= 37. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1606.7994556477 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 -0.0415823046 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1607.5765492451 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 -0.0417003232 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1607.4484670087 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 -0.0416938249 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1607.1750355870 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 -0.0416570307 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1607.2494647353 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 -0.0416574268 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1606.9543498535 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 -0.0416125269 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1606.5280673158 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 -0.0415761583 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1606.0614280084 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 -0.0415468362 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1605.6968156732 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 -0.0415317757 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1605.3698741167 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 -0.0415007311 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1605.6444938609 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 -0.0415234221 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1605.5662854184 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 -0.0415143019 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1605.5910140925 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 -0.0415160012 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 550 RedAO= T EigKep= 1.36D-06 NBF= 550 NBsUse= 548 1.00D-06 EigRej= 8.38D-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= 558 558 558 558 558 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1264.61658847085 -1264.83294404468 -0.216355573831 -1265.07370325171 -0.240759207025 -1265.08261457333 -0.008911321624 -1265.08571805237 -0.003103479038 -1265.08593837938 -0.000220327008 -1265.08595884479 -0.000020465412 -1265.08595950425 -0.000000659466 -1265.08595964546 -0.000000141206 -1265.08595965391 -0.000000008449 -1265.08595965599 -0.000000002083 -1265.08595965605 -0.000000000057 -1265.08595965610 -0.000000000048 -1265.08595965604 0.000000000056 -1265.08595965608 -0.000000000040 -1265.08595966 15 1.260999786774e+03 -6.207506464834e+03 2.060335258888e+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. -4.56565438e-01 -1.49023929e+00 -1.90152536e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 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 -0.013984770 -0.006787729 0.000121213 -0.014172368 0.006937336 -0.011511469 0.013565145 -0.000075787 -0.010313117 0.008891071 0.000323651 -0.009483158 0.003277236 -0.006238976 0.004014213 -0.000124678 -0.001409643 0.007234027 -0.006714799 0.000130523 0.012315052 -0.000056706 -0.000099472 0.000568084 -0.002884814 -0.005228507 -0.003750485 0.000272974 0.001784240 0.000174633 0.006372804 0.009233238 0.001774849 -0.003114613 -0.000244450 0.004786787 -0.006859133 0.001930355 -0.007106097 0.001680725 0.001316272 0.004673021 0.001604408 0.000644235 -0.004431784 0.000995675 -0.000852800 0.004102333 -0.001626813 -0.000605950 0.004777799 -0.001596407 -0.000899755 -0.004993570 0.007379442 -0.002499199 0.007120639 0.007210087 0.003260039 -0.000004246 -0.000412817 -0.000230956 -0.001060448 0.000210473 0.000257902 -0.001075568 0.000711704 0.000203063 -0.001298212 0.001474414 0.000744461 -0.000993347 -0.001009299 0.002114754 0.000441256 0.000500175 -0.000907761 0.001758750 -0.001898553 0.000192648 -0.001237234 0.001144490 -0.001124646 -0.000386553 -0.001660963 -0.001386035 0.001040105 -0.000670027 0.000004131 0.000232164 -0.001076057 0.000163070 0.000144977 0.000994842 0.000325112 0.000562449 0.001668480 0.000587865 -0.000001814 0.000594576 -0.000329301 0.001450380 -0.001047371 -0.000459598 0.000673408 -0.001051073 -0.000514788 -0.000665085 0.001412538 -0.000257546 0.000346050 0.014172368 0.004306065 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1265.08943666269 -1265.08944254284 -0.000005880152 -1265.08944257844 -0.000000035602 -1265.08944259980 -0.000000021359 -1265.08944260173 -0.000000001929 -1265.08944260201 -0.000000000281 -1265.08944260208 -0.000000000065 -1265.08944260202 0.000000000057 -1265.08944260 8 1.260450719830e+03 -6.176005673199e+03 2.044910332270e+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) PT134444.100S Mon Nov 22 13:26:10 2021 -4.82604525e-01 -1.67166755e+00 -1.81638714e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1265.0894426 7.434E-9 5.162E-6 -16.6872543,5.4696982,11.2175561,-2.0480008,11.2487268,3.1682409 C01 [X(C16H17Cl1N2O1)] 0.5282851 0.052233 2.4586233 -0.000009159 0.000000249 -0.000001413 0.000014371 0.000002128 -0.000017398 0.000000177 -0.000002666 0.000005139 -0.000000179 -0.000005977 0.000012820 -0.000009848 0.000011936 -0.000003380 -0.000001611 0.000007919 -0.000013506 0.000002121 -0.000011904 0.000016806 -0.000000933 -0.000003284 -0.000003589 0.000001808 -0.000000451 0.000005839 -0.000003108 0.000004371 -0.000003153 0.000003279 -0.000002501 -0.000003577 0.000001225 -0.000001006 0.000004156 0.000002605 -0.000001993 -0.000001611 0.000003618 0.000003016 -0.000000346 0.000004190 -0.000000941 -0.000001272 -0.000007247 -0.000001906 0.000009826 -0.000008378 0.000000132 -0.000000426 -0.000005794 0.000000733 -0.000002808 0.000004192 -0.000001858 -0.000014341 0.000007009 0.000009884 0.000000360 -0.000000540 0.000000697 0.000004823 0.000003514 -0.000002320 0.000004260 0.000001302 0.000001919 -0.000003677 -0.000000877 -0.000003965 0.000000569 -0.000003211 -0.000001565 0.000000428 -0.000001983 -0.000003895 0.000001970 0.000002732 -0.000001541 -0.000002944 0.000004232 0.000000534 -0.000001764 0.000001707 -0.000002796 -0.000000268 -0.000004276 0.000001281 0.000003390 0.000000513 -0.000003134 0.000000950 -0.000000518 0.000004712 -0.000001596 0.000000281 0.000000468 -0.000000488 -0.000002060 -0.000000941 0.000003392 -0.000000085 0.000006238 -0.000001318 0.000000586 0.000001837 -0.000001154 0.000000343 -0.000003407 0.000005302 271.63699999999983 AuxInfo=1/0/N:9,11,16,12,14,15,17,18,19,6,13,10,8,20,7,5,1,4,3,2/E:(5,6)(7,8)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,18.2/rA:37ClONN2CCCC3CC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;s3;s5;s2s6;s5;s5;s7;s3;s8;s4s8;s10;s10;s12;s14;s15;s4s16;s1s17s18;s6;s6;s7;s9;s9;s9;s11;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-DUBNIO PAULAPLA Optimization pyrisoxazole_RR CONF4 water EM64L-G16RevC.01 105 C1[X(C16H17ClN2O)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 271.63699999999983 AuxInfo=1/0/N:9,11,16,12,14,15,17,18,19,6,13,10,8,20,7,5,1,4,3,2/E:(5,6)(7,8)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,18.2/rA:37ClONN2CCCC3CC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;s3;s5;s2s6;s5;s5;s7;s3;s8;s4s8;s10;s10;s12;s14;s15;s4s16;s1s17s18;s6;s6;s7;s9;s9;s9;s11;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization pyrisoxazole_RR CONF4 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 35 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/paulapla/almacen/ADAMA/censo_results/pyrisoxazole_RR/water/CONF4/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 1.7697 1.4464 1.4573 1.5028 1.4735 1.3377 1.3431 1.5491 1.5218 1.5399 1.546 1.0889 1.0888 1.5117 1.0936 1.3942 1.401 1.092 1.0901 1.0924 1.3998 1.3959 1.0896 1.0892 1.0957 1.3936 1.0826 1.0842 1.3917 1.0848 1.3955 1.0818 1.3885 1.0833 1.3918 1.0826 1.3889 1.0827 1.0848 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 18 108.9395 101.9438 107.3011 114.2623 117.3501 103.2641 111.5031 108.2989 115.0229 110.151 108.3771 103.5399 111.5143 111.7363 112.3453 109.3813 108.3053 105.0296 109.8236 108.3717 115.3463 109.5864 108.4707 122.9631 119.9296 116.9999 110.6219 111.0321 109.4815 108.7393 108.5653 108.3348 118.2725 122.898 118.821 107.5875 108.8711 114.0926 108.2041 109.1267 108.8071 119.3545 120.9997 119.6445 124.4332 115.8326 119.7323 121.1484 119.7423 119.109 120.8216 120.0964 119.082 118.8618 120.8921 120.2461 118.7075 120.6692 120.6225 119.0115 120.4333 120.5551 122.986 116.4862 120.5272 119.1879 119.3271 121.4844 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 39.5485 -80.8361 -21.8219 -146.4303 95.2375 -40.4184 -164.4711 76.373 74.9709 -49.0817 -168.2377 -54.52 -171.5647 66.6962 -166.7394 76.2159 -45.5233 0.8832 -179.6178 0.1907 179.9094 27.4131 148.4287 -90.1986 149.1248 -89.8596 31.5131 -88.0618 32.9538 154.3265 134.0584 -49.8237 16.9257 -166.9564 -106.8321 69.2858 62.1836 -58.6436 -178.2151 174.4411 53.6139 -65.9576 -58.9265 -179.7537 60.6749 -4.3551 116.6909 -120.5818 -124.808 -3.7621 118.9653 114.8884 -124.0657 -1.3383 -165.1571 15.9148 76.4333 -102.4948 -46.8861 134.1858 177.1874 -2.4105 0.9631 -178.6348 -177.8063 2.713 -1.4615 179.0578 -178.0975 1.7024 0.8752 -179.3249 178.4172 -1.7021 -0.5053 179.3755 -0.0148 179.9676 179.5886 -0.4289 -0.5912 179.7285 179.6077 -0.0726 -0.1332 179.895 179.9848 0.013 -0.6088 179.6835 179.4086 -0.2991 -179.8092 -0.0714 -0.1287 179.6091 -179.8335 0.4291 0.1382 -179.5991 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00107 0.00329 0.00366 0.00507 0.00610 0.01469 0.01624 0.01675 0.01734 0.01753 0.01767 0.02045 0.02142 0.02274 0.02439 0.02580 0.02663 0.02813 0.02871 0.02906 0.02975 0.03522 0.03657 0.03816 0.03884 0.04154 0.04462 0.04618 0.04825 0.05140 0.05814 0.05989 0.06033 0.06085 0.07356 0.07535 0.08192 0.08686 0.10424 0.10997 0.11157 0.11424 0.11795 0.12042 0.12288 0.12520 0.12722 0.12985 0.13358 0.13722 0.14489 0.15053 0.15805 0.15966 0.16802 0.17567 0.18016 0.19154 0.19231 0.19660 0.20401 0.20732 0.20985 0.21196 0.22279 0.22671 0.22824 0.24862 0.25293 0.26598 0.26666 0.27788 0.28283 0.29055 0.29608 0.31543 0.32104 0.32932 0.33415 0.33580 0.33943 0.34062 0.34187 0.34568 0.35017 0.35145 0.35397 0.35508 0.35532 0.35843 0.35990 0.36040 0.36191 0.36565 0.36820 0.41125 0.41557 0.42341 0.43402 0.46209 0.46467 0.46779 0.48947 0.50287 0.53585 Angle between quadratic step and forces= 74.97 degrees. 1 2 0.00019416 0.00000002 0.00000001 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 3.34419 2.73339 2.75383 2.83980 2.78446 2.52792 2.53804 2.92737 2.87584 2.90992 2.92143 2.05780 2.05749 2.85673 2.06652 2.63463 2.64758 2.06356 2.06004 2.06433 2.64520 2.63795 2.05912 2.05826 2.07063 2.63356 2.04573 2.04885 2.62999 2.05004 2.63718 2.04424 2.62385 2.04718 2.63012 2.04586 2.62470 2.04601 2.05001 1.90135 1.77925 1.87276 1.99425 2.04815 1.80230 1.94610 1.89017 2.00753 1.92250 1.89154 1.80711 1.94629 1.95017 1.96079 1.90906 1.89028 1.83311 1.91678 1.89144 2.01317 1.91264 1.89317 2.14611 2.09317 2.04203 1.93072 1.93788 1.91081 1.89786 1.89482 1.89080 2.06425 2.14497 2.07382 1.87776 1.90016 1.99129 1.88852 1.90462 1.89904 2.08313 2.11184 2.08819 2.17177 2.02166 2.08972 2.11444 2.08990 2.07884 2.10873 2.09608 2.07837 2.07453 2.10997 2.09869 2.07184 2.10608 2.10526 2.07714 2.10196 2.10408 2.14651 2.03307 2.10360 2.08022 2.08265 2.12030 0.69025 -1.41086 -0.38086 -2.55569 1.66221 -0.70543 -2.87056 1.33296 1.30849 -0.85664 -2.93630 -0.95155 -2.99437 1.16407 -2.91015 1.33022 -0.79453 0.01541 -3.13492 0.00333 3.14001 0.47845 2.59057 -1.57426 2.60272 -1.56835 0.55001 -1.53697 0.57515 2.69351 2.33976 -0.86959 0.29541 -2.91394 -1.86457 1.20927 1.08531 -1.02352 -3.11044 3.04457 0.93574 -1.15118 -1.02846 -3.13729 1.05898 -0.07601 2.03664 -2.10455 -2.17831 -0.06566 2.07634 2.00518 -2.16535 -0.02336 -2.88254 0.27777 1.33401 -1.78887 -0.81832 2.34198 3.09250 -0.04207 0.01681 -3.11777 -3.10331 0.04735 -0.02551 3.12515 -3.10839 0.02971 0.01528 -3.12981 3.11397 -0.02971 -0.00882 3.13069 -0.00026 3.14103 3.13441 -0.00749 -0.01032 3.13685 3.13475 -0.00127 -0.00232 3.13976 3.14133 0.00023 -0.01063 3.13607 3.13127 -0.00522 -3.13826 -0.00125 -0.00225 3.13477 -3.13869 0.00749 0.00241 -3.13460 0.00001 -0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00001 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 0.00001 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 -0.00000 -0.00000 0.00000 0.00000 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 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0.00008 0.00009 0.00011 0.00004 0.00005 0.00008 0.00005 0.00008 0.00010 0.00013 -0.00003 -0.00003 -0.00003 -0.00001 -0.00001 -0.00001 -0.00007 -0.00007 -0.00007 -0.00015 -0.00013 -0.00009 -0.00018 -0.00015 -0.00012 -0.00014 -0.00012 -0.00009 -0.00024 -0.00024 -0.00024 -0.00025 -0.00029 -0.00030 0.00001 -0.00000 -0.00002 -0.00003 -0.00000 0.00000 0.00002 0.00003 -0.00003 -0.00001 -0.00003 -0.00001 0.00004 0.00002 0.00004 0.00002 0.00000 -0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00002 -0.00002 -0.00002 -0.00001 -0.00000 0.00001 0.00001 -0.00002 0.00002 -0.00001 -0.00002 0.00001 -0.00002 0.00001 0.00003 -0.00000 0.00002 -0.00002 0.00005 -0.00002 0.00010 -0.00005 0.00000 0.00001 -0.00003 -0.00002 0.00001 0.00001 -0.00006 0.00001 0.00001 0.00002 -0.00000 0.00002 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00000 0.00003 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00002 -0.00000 0.00002 0.00001 0.00002 0.00004 -0.00004 -0.00001 0.00000 0.00000 0.00002 -0.00001 0.00001 0.00005 -0.00006 -0.00002 0.00001 -0.00005 0.00003 0.00002 -0.00000 -0.00004 0.00004 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00000 -0.00001 0.00001 -0.00000 0.00002 -0.00002 -0.00000 -0.00001 0.00001 -0.00006 -0.00007 0.00013 0.00010 0.00013 -0.00005 -0.00002 -0.00005 -0.00003 0.00001 -0.00003 0.00023 0.00023 0.00022 0.00022 0.00022 0.00022 -0.00001 -0.00001 -0.00001 0.00002 0.00013 0.00015 0.00007 0.00013 0.00015 0.00008 0.00009 0.00011 0.00004 0.00005 0.00008 0.00005 0.00008 0.00010 0.00013 -0.00003 -0.00003 -0.00003 -0.00001 -0.00001 -0.00001 -0.00007 -0.00007 -0.00007 -0.00015 -0.00013 -0.00009 -0.00018 -0.00015 -0.00012 -0.00014 -0.00012 -0.00009 -0.00024 -0.00024 -0.00024 -0.00025 -0.00029 -0.00030 0.00001 -0.00000 -0.00002 -0.00003 -0.00000 0.00000 0.00002 0.00003 -0.00003 -0.00001 -0.00003 -0.00001 0.00004 0.00002 0.00004 0.00002 0.00000 -0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00002 -0.00002 -0.00002 -0.00001 -0.00000 0.00001 0.00001 -0.00002 0.00002 -0.00001 -0.00002 0.00001 -0.00002 0.00001 0.00003 -0.00000 0.00002 -0.00002 3.34423 2.73336 2.75393 2.83975 2.78447 2.52793 2.53802 2.92735 2.87585 2.90993 2.92137 2.05781 2.05750 2.85676 2.06652 2.63465 2.64757 2.06356 2.06005 2.06433 2.64521 2.63795 2.05912 2.05826 2.07064 2.63355 2.04574 2.04885 2.63000 2.05004 2.63720 2.04424 2.62388 2.04718 2.63011 2.04586 2.62470 2.04601 2.05001 1.90136 1.77925 1.87278 1.99425 2.04816 1.80231 1.94611 1.89021 2.00749 1.92248 1.89154 1.80711 1.94631 1.95015 1.96081 1.90911 1.89022 1.83309 1.91680 1.89139 2.01320 1.91267 1.89317 2.14607 2.09321 2.04204 1.93072 1.93788 1.91083 1.89785 1.89481 1.89078 2.06423 2.14499 2.07381 1.87775 1.90018 1.99127 1.88850 1.90463 1.89904 2.08313 2.11183 2.08820 2.17175 2.02167 2.08973 2.11444 2.08990 2.07884 2.10874 2.09608 2.07837 2.07452 2.10997 2.09870 2.07183 2.10607 2.10528 2.07714 2.10195 2.10409 2.14651 2.03309 2.10358 2.08022 2.08264 2.12031 0.69019 -1.41092 -0.38073 -2.55559 1.66234 -0.70549 -2.87058 1.33291 1.30846 -0.85663 -2.93633 -0.95133 -2.99414 1.16429 -2.90993 1.33044 -0.79431 0.01541 -3.13493 0.00332 3.14003 0.47858 2.59072 -1.57419 2.60285 -1.56820 0.55008 -1.53688 0.57526 2.69354 2.33981 -0.86951 0.29546 -2.91386 -1.86447 1.20940 1.08527 -1.02356 -3.11047 3.04456 0.93573 -1.15118 -1.02854 -3.13737 1.05891 -0.07616 2.03651 -2.10464 -2.17849 -0.06581 2.07622 2.00504 -2.16547 -0.02344 -2.88277 0.27752 1.33377 -1.78912 -0.81861 2.34169 3.09251 -0.04207 0.01679 -3.11780 -3.10331 0.04735 -0.02549 3.12518 -3.10842 0.02970 0.01525 -3.12982 3.11401 -0.02968 -0.00878 3.13071 -0.00026 3.14103 3.13443 -0.00748 -0.01032 3.13686 3.13473 -0.00128 -0.00235 3.13975 3.14132 0.00024 -0.01061 3.13605 3.13129 -0.00523 -3.13828 -0.00123 -0.00227 3.13478 -3.13866 0.00749 0.00243 -3.13461 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000003 0.000956 0.000194 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.512403e-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 1.7697 1.4464 1.4573 1.5028 1.4735 1.3377 1.3431 1.5491 1.5218 1.5399 1.546 1.0889 1.0888 1.5117 1.0936 1.3942 1.401 1.092 1.0901 1.0924 1.3998 1.3959 1.0896 1.0892 1.0957 1.3936 1.0826 1.0842 1.3917 1.0848 1.3955 1.0818 1.3885 1.0833 1.3918 1.0826 1.3889 1.0827 1.0848 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 108.9395 101.9438 107.3011 114.2623 117.3501 103.2641 111.5031 108.2989 115.0229 110.151 108.3771 103.5399 111.5143 111.7363 112.3453 109.3813 108.3053 105.0296 109.8236 108.3717 115.3463 109.5864 108.4707 122.9631 119.9296 116.9999 110.6219 111.0321 109.4815 108.7393 108.5653 108.3348 118.2725 122.898 118.821 107.5875 108.8711 114.0926 108.2041 109.1267 108.8071 119.3545 120.9997 119.6445 124.4332 115.8326 119.7323 121.1484 119.7423 119.109 120.8216 120.0964 119.082 118.8618 120.8921 120.2461 118.7075 120.6692 120.6225 119.0115 120.4333 120.5551 122.986 116.4862 120.5272 119.1879 119.3271 121.4844 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 39.5485 -80.8361 -21.8219 -146.4303 95.2375 -40.4184 -164.4711 76.373 74.9709 -49.0817 -168.2377 -54.52 -171.5647 66.6962 -166.7394 76.2159 -45.5233 0.8832 -179.6178 0.1907 179.9094 27.4131 148.4287 -90.1986 149.1248 -89.8596 31.5131 -88.0618 32.9538 154.3265 134.0584 -49.8237 16.9257 -166.9564 -106.8321 69.2858 62.1836 -58.6436 -178.2151 174.4411 53.6139 -65.9576 -58.9265 -179.7537 60.6749 -4.3551 116.6909 -120.5818 -124.808 -3.7621 118.9653 114.8884 -124.0657 -1.3383 -165.1571 15.9148 76.4333 -102.4948 -46.8861 134.1858 177.1874 -2.4105 0.9631 -178.6348 -177.8063 2.713 -1.4615 179.0578 -178.0975 1.7024 0.8752 -179.3249 178.4172 -1.7021 -0.5053 179.3755 -0.0148 179.9676 179.5886 -0.4289 -0.5912 179.7285 179.6077 -0.0726 -0.1332 179.895 179.9848 0.013 -0.6088 179.6835 179.4086 -0.2991 -179.8092 -0.0714 -0.1287 179.6091 -179.8335 0.4291 0.1382 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1605.5910140925 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 -0.0415160012 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 6.743770 0.000000 7.987546 1.446445 0.000000 11.448357 5.673672 4.272620 0.000000 7.745395 2.291325 1.502759 3.791087 0.000000 6.838048 2.383696 2.392952 5.006499 1.549095 0.000000 6.064461 1.457265 2.363074 6.083812 2.431263 1.545954 0.000000 9.135585 3.665758 2.500165 2.423202 1.521831 2.590364 3.774265 0.000000 7.300219 2.896383 2.466286 4.326009 1.539864 2.532665 3.187910 2.482894 0.000000 4.554094 2.429626 3.617633 7.321661 3.537664 2.583832 1.511718 4.968805 3.739787 0.000000 8.946635 2.351808 1.473474 4.319308 2.499834 3.016136 2.969814 2.902692 3.808454 4.426104 0.000000 9.557418 4.679196 3.689685 2.794005 2.562925 2.969004 4.400940 1.394188 3.484808 5.536482 3.823334 0.000000 10.204831 4.368583 2.986804 1.337719 2.531103 3.877798 4.845924 1.401038 3.111076 6.057089 3.279819 2.383324 0.000000 4.024236 3.713453 4.818314 8.256843 4.557207 3.272571 2.499860 5.841765 4.837634 1.399780 5.430153 6.128057 7.066251 0.000000 4.029322 2.793390 4.030435 7.794880 4.070695 3.553778 2.554664 5.577638 3.787817 1.395942 5.099240 6.342450 6.482360 2.406657 0.000000 10.910697 5.947302 4.813744 2.400479 3.826913 4.358314 5.764335 2.406423 4.618389 6.929300 4.764208 1.393621 2.713701 7.499783 7.714128 0.000000 2.733338 4.850739 6.029628 9.458175 5.735100 4.533031 3.795037 7.048822 5.748474 2.431386 6.752303 7.325653 8.256258 1.391729 2.792852 8.689424 0.000000 2.732879 4.183040 5.417799 9.059606 5.357402 4.744810 3.832165 6.834455 4.895209 2.427436 6.488656 7.512457 7.763083 2.785928 1.395538 8.882069 2.425991 0.000000 11.748583 6.321831 5.005592 1.343075 4.266289 5.171442 6.444511 2.747287 4.922847 7.673454 4.931245 2.395438 2.290023 8.422909 8.311618 1.388483 9.628580 9.536142 0.000000 1.769667 5.017163 6.258493 9.800532 6.051550 5.124475 4.294991 7.463450 5.753304 2.784428 7.184935 7.927389 8.544625 2.394754 2.399323 9.302070 1.391799 1.388930 10.117315 0.000000 6.332076 3.174753 3.309017 5.489337 2.196077 1.088941 2.203592 3.104887 2.608331 2.632834 4.085604 3.239740 4.428822 3.061428 3.512212 4.598666 4.133222 4.483972 5.532168 4.720985 0.000000 7.545924 3.078046 2.906747 4.977810 2.198716 1.088775 2.166230 2.699220 3.451410 3.319395 3.006514 2.681469 4.024512 3.723011 4.470173 3.981595 5.046286 5.627530 4.932585 5.845709 1.765213 0.000000 6.486203 2.079431 2.892642 6.523902 3.175710 2.172396 1.093558 4.299249 4.184340 2.128065 2.962533 4.773929 5.366494 2.684076 3.315076 6.074081 4.034905 4.482354 6.801032 4.748917 2.914401 2.273987 0.000000 8.119252 3.422303 2.731574 3.965130 2.179007 3.487173 4.049374 2.717912 1.091987 4.661924 4.042323 3.887253 2.815328 5.845618 4.539335 4.799923 6.732377 5.630546 4.793409 6.620698 3.675452 4.317555 5.000485 0.000000 6.363974 2.581615 2.708170 5.365212 2.182763 2.733061 2.895864 3.445638 1.090125 3.068134 4.145610 4.421272 4.105551 4.248167 2.824130 5.634790 5.018783 3.881529 5.990870 4.847686 2.727361 3.792844 3.974499 1.773604 0.000000 7.340955 3.812566 3.417452 4.485821 2.164833 2.810373 3.772049 2.715286 1.092395 4.157157 4.636807 3.336359 3.461806 5.029212 4.269696 4.397864 5.838697 5.198989 4.849714 5.894825 2.491793 3.639013 4.754508 1.773515 1.769437 0.000000 9.078499 2.511312 2.080558 5.207658 3.403471 3.818263 3.350951 3.957648 4.546744 4.679723 1.089641 4.912777 4.195546 5.712222 5.241461 5.825441 6.983998 6.601806 5.911499 7.346474 4.887117 3.862291 3.186551 4.712215 4.694286 5.473298 0.000000 9.920617 3.297634 2.096571 3.522830 2.869821 3.689536 3.947147 2.720168 4.126272 5.407801 1.089182 3.626551 2.691555 6.413175 6.033656 4.289485 7.739658 7.428075 4.208023 8.161607 4.700531 3.586293 3.992343 4.147648 4.673901 4.891516 1.764983 0.000000 8.809324 2.709542 2.165617 4.687805 2.720309 2.702174 2.767572 3.050504 4.199078 4.268045 1.095731 3.599190 3.750598 5.032157 5.204168 4.583552 6.409318 6.547891 5.014955 7.042599 3.772741 2.343158 2.474197 4.650658 4.536622 4.861691 1.780551 1.776637 0.000000 8.967846 4.724600 4.023124 3.876362 2.801955 2.613887 4.113393 2.161101 3.727941 5.115563 4.174982 1.082556 3.381152 5.485413 6.058722 2.146285 6.649528 7.138495 3.377628 7.377183 2.678425 2.161567 4.419995 4.378660 4.506455 3.449826 5.235243 4.217571 3.717646 0.000000 10.150031 4.124644 2.748548 2.056443 2.724822 4.227120 4.907532 2.155250 3.053060 6.061575 3.210327 3.373698 1.084203 7.215867 6.294122 3.797404 8.364951 7.581875 3.254985 8.505789 4.840770 4.554367 5.485879 2.473257 3.907716 3.651243 3.927886 2.650533 3.956578 4.293788 0.000000 4.873987 4.072826 5.009433 8.191928 4.685904 3.220234 2.682645 5.790464 5.241195 2.154747 5.370208 5.874327 7.087375 1.084834 3.391715 7.194468 2.140729 3.870731 8.216419 3.376429 3.074032 3.344101 2.531199 6.279531 4.845234 5.376801 5.711123 6.320036 4.769158 5.124214 7.367489 0.000000 4.874176 2.440669 3.567482 7.348204 3.811783 3.720029 2.779734 5.313117 3.370626 2.152521 4.765699 6.273611 6.018063 3.391795 1.081765 7.594566 3.874568 2.141331 8.018992 3.376317 3.842546 4.707216 3.633466 3.909962 2.353715 4.043253 4.848597 5.623266 5.096130 6.175065 5.671323 4.292461 0.000000 11.397599 6.806328 5.761691 3.370127 4.717662 5.001298 6.453063 3.396225 5.503583 7.560239 5.638280 2.160100 3.796408 7.967424 8.432595 1.083321 9.123480 9.541271 2.148679 9.834815 5.120763 4.488950 6.684997 5.770956 6.486958 5.155554 6.694260 5.204615 5.306088 2.485309 4.879668 7.555467 8.413969 0.000000 2.872527 5.816837 6.955054 10.238906 6.591322 5.276664 4.654899 7.818365 6.672034 3.413434 7.577115 7.945049 9.085359 2.155474 3.875467 9.271912 1.082621 3.405808 10.301979 2.155047 4.811409 5.641042 4.748078 7.689685 6.006211 6.668337 7.826368 8.558193 7.122673 7.167587 9.272335 2.471751 4.957169 9.602477 0.000000 2.871760 4.811370 5.997055 9.579193 6.002000 5.596939 4.708564 7.473672 5.331670 3.408533 7.157412 8.248455 8.279390 3.868614 2.156495 9.590019 3.405876 1.082702 10.148632 2.151821 5.339124 6.543309 5.412677 5.915935 4.259373 5.653174 7.214776 8.054224 7.342662 7.957477 7.990810 4.953400 2.469796 10.296918 4.298288 0.000000 12.802121 7.384816 6.046235 2.068879 5.349916 6.235352 7.516141 3.831772 5.958310 8.752083 5.887721 3.386367 3.259240 9.475229 9.393813 2.152883 10.678290 10.611287 1.084817 11.183064 6.569280 5.942734 7.837023 5.762515 7.035680 5.837849 6.825571 5.082029 5.961593 4.284666 4.119019 9.233721 9.091364 2.485204 11.326582 11.214594 0.000000 C16H17ClN2O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 271.63699999999983 AuxInfo=1/0/N:9,11,16,12,14,15,17,18,19,6,13,10,8,20,7,5,1,4,3,2/E:(5,6)(7,8)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,18.2/rA:37ClONN2CCCC3CC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;s3;s5;s2s6;s5;s5;s7;s3;s8;s4s8;s10;s10;s12;s14;s15;s4s16;s1s17s18;s6;s6;s7;s9;s9;s9;s11;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9307775 0.1239785 0.1205064 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= 1.36D-06 NBF= 550 NBsUse= 548 1.00D-06 EigRej= 8.38D-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= 558 558 558 558 558 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1265.08944260200 -1265.08944260 1 1.260450718257e+03 -6.176005678682e+03 2.044910339327e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605363551 LenY= 6605038081 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 11468 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 6606028800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 820000000 NMat= 111 IRICut= 277 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. 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= 2.69D+02 5.47D+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= 4.08D+01 1.04D+00. 111 vectors produced by pass 2 Test12= 3.59D-14 1.00D-09 XBig12= 2.70D-01 5.44D-02. 111 vectors produced by pass 3 Test12= 3.59D-14 1.00D-09 XBig12= 1.14D-03 3.59D-03. 111 vectors produced by pass 4 Test12= 3.59D-14 1.00D-09 XBig12= 3.75D-06 2.28D-04. 104 vectors produced by pass 5 Test12= 3.59D-14 1.00D-09 XBig12= 7.44D-09 1.05D-05. 39 vectors produced by pass 6 Test12= 3.59D-14 1.00D-09 XBig12= 1.06D-11 3.01D-07. 3 vectors produced by pass 7 Test12= 3.59D-14 1.00D-09 XBig12= 1.12D-14 1.03D-08. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 701 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 307.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 381.174 -12.053 269.131 10.763 41.679 272.409 384.845 -15.418 287.688 10.158 53.354 290.978 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT102318.800S Mon Nov 22 15:14:02 2021 -4.82603615e-01 -1.67166740e+00 -1.81638747e+00 3.81173903e+02 -1.20532707e+01 2.69131234e+02 1.07625209e+01 4.16790565e+01 2.72409048e+02 -4.8981 -0.0020 -0.0015 -0.0003 3.4501 12.7123 22.9060 40.0588 52.2085 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 22.6475 40.0400 52.1377 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-0.000000943 0.000003395 -0.000000088 0.000006236 -0.000001317 0.000000585 0.000001838 -0.000001150 0.000000352 -0.000003409 0.000005299 271.63699999999983 AuxInfo=1/0/N:9,11,16,12,14,15,17,18,19,6,13,10,8,20,7,5,1,4,3,2/E:(5,6)(7,8)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,18.2/rA:37ClONN2CCCC3CC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;s3;s5;s2s6;s5;s5;s7;s3;s8;s4s8;s10;s10;s12;s14;s15;s4s16;s1s17s18;s6;s6;s7;s9;s9;s9;s11;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 22-Nov-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 105 C1[X(C16H17ClN2O)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 271.63699999999983 AuxInfo=1/0/N:9,11,16,12,14,15,17,18,19,6,13,10,8,20,7,5,1,4,3,2/E:(5,6)(7,8)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,18.2/rA:37ClONN2CCCC3CC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;s3;s5;s2s6;s5;s5;s7;s3;s8;s4s8;s10;s10;s12;s14;s15;s4s16;s1s17s18;s6;s6;s7;s9;s9;s9;s11;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/pyrisoxazole_RR/water/CONF4/o #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction pyrisoxazole_RR CONF4 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 35 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1605.5910140925 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 -0.0415160012 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 6.743770 0.000000 7.987546 1.446445 0.000000 11.448357 5.673672 4.272620 0.000000 7.745395 2.291325 1.502759 3.791087 0.000000 6.838048 2.383696 2.392952 5.006499 1.549095 0.000000 6.064461 1.457265 2.363074 6.083812 2.431263 1.545954 0.000000 9.135585 3.665758 2.500165 2.423202 1.521831 2.590364 3.774265 0.000000 7.300219 2.896383 2.466286 4.326009 1.539864 2.532665 3.187910 2.482894 0.000000 4.554094 2.429626 3.617633 7.321661 3.537664 2.583832 1.511718 4.968805 3.739787 0.000000 8.946635 2.351808 1.473474 4.319308 2.499834 3.016136 2.969814 2.902692 3.808454 4.426104 0.000000 9.557418 4.679196 3.689685 2.794005 2.562925 2.969004 4.400940 1.394188 3.484808 5.536482 3.823334 0.000000 10.204831 4.368583 2.986804 1.337719 2.531103 3.877798 4.845924 1.401038 3.111076 6.057089 3.279819 2.383324 0.000000 4.024236 3.713453 4.818314 8.256843 4.557207 3.272571 2.499860 5.841765 4.837634 1.399780 5.430153 6.128057 7.066251 0.000000 4.029322 2.793390 4.030435 7.794880 4.070695 3.553778 2.554664 5.577638 3.787817 1.395942 5.099240 6.342450 6.482360 2.406657 0.000000 10.910697 5.947302 4.813744 2.400479 3.826913 4.358314 5.764335 2.406423 4.618389 6.929300 4.764208 1.393621 2.713701 7.499783 7.714128 0.000000 2.733338 4.850739 6.029628 9.458175 5.735100 4.533031 3.795037 7.048822 5.748474 2.431386 6.752303 7.325653 8.256258 1.391729 2.792852 8.689424 0.000000 2.732879 4.183040 5.417799 9.059606 5.357402 4.744810 3.832165 6.834455 4.895209 2.427436 6.488656 7.512457 7.763083 2.785928 1.395538 8.882069 2.425991 0.000000 11.748583 6.321831 5.005592 1.343075 4.266289 5.171442 6.444511 2.747287 4.922847 7.673454 4.931245 2.395438 2.290023 8.422909 8.311618 1.388483 9.628580 9.536142 0.000000 1.769667 5.017163 6.258493 9.800532 6.051550 5.124475 4.294991 7.463450 5.753304 2.784428 7.184935 7.927389 8.544625 2.394754 2.399323 9.302070 1.391799 1.388930 10.117315 0.000000 6.332076 3.174753 3.309017 5.489337 2.196077 1.088941 2.203592 3.104887 2.608331 2.632834 4.085604 3.239740 4.428822 3.061428 3.512212 4.598666 4.133222 4.483972 5.532168 4.720985 0.000000 7.545924 3.078046 2.906747 4.977810 2.198716 1.088775 2.166230 2.699220 3.451410 3.319395 3.006514 2.681469 4.024512 3.723011 4.470173 3.981595 5.046286 5.627530 4.932585 5.845709 1.765213 0.000000 6.486203 2.079431 2.892642 6.523902 3.175710 2.172396 1.093558 4.299249 4.184340 2.128065 2.962533 4.773929 5.366494 2.684076 3.315076 6.074081 4.034905 4.482354 6.801032 4.748917 2.914401 2.273987 0.000000 8.119252 3.422303 2.731574 3.965130 2.179007 3.487173 4.049374 2.717912 1.091987 4.661924 4.042323 3.887253 2.815328 5.845618 4.539335 4.799923 6.732377 5.630546 4.793409 6.620698 3.675452 4.317555 5.000485 0.000000 6.363974 2.581615 2.708170 5.365212 2.182763 2.733061 2.895864 3.445638 1.090125 3.068134 4.145610 4.421272 4.105551 4.248167 2.824130 5.634790 5.018783 3.881529 5.990870 4.847686 2.727361 3.792844 3.974499 1.773604 0.000000 7.340955 3.812566 3.417452 4.485821 2.164833 2.810373 3.772049 2.715286 1.092395 4.157157 4.636807 3.336359 3.461806 5.029212 4.269696 4.397864 5.838697 5.198989 4.849714 5.894825 2.491793 3.639013 4.754508 1.773515 1.769437 0.000000 9.078499 2.511312 2.080558 5.207658 3.403471 3.818263 3.350951 3.957648 4.546744 4.679723 1.089641 4.912777 4.195546 5.712222 5.241461 5.825441 6.983998 6.601806 5.911499 7.346474 4.887117 3.862291 3.186551 4.712215 4.694286 5.473298 0.000000 9.920617 3.297634 2.096571 3.522830 2.869821 3.689536 3.947147 2.720168 4.126272 5.407801 1.089182 3.626551 2.691555 6.413175 6.033656 4.289485 7.739658 7.428075 4.208023 8.161607 4.700531 3.586293 3.992343 4.147648 4.673901 4.891516 1.764983 0.000000 8.809324 2.709542 2.165617 4.687805 2.720309 2.702174 2.767572 3.050504 4.199078 4.268045 1.095731 3.599190 3.750598 5.032157 5.204168 4.583552 6.409318 6.547891 5.014955 7.042599 3.772741 2.343158 2.474197 4.650658 4.536622 4.861691 1.780551 1.776637 0.000000 8.967846 4.724600 4.023124 3.876362 2.801955 2.613887 4.113393 2.161101 3.727941 5.115563 4.174982 1.082556 3.381152 5.485413 6.058722 2.146285 6.649528 7.138495 3.377628 7.377183 2.678425 2.161567 4.419995 4.378660 4.506455 3.449826 5.235243 4.217571 3.717646 0.000000 10.150031 4.124644 2.748548 2.056443 2.724822 4.227120 4.907532 2.155250 3.053060 6.061575 3.210327 3.373698 1.084203 7.215867 6.294122 3.797404 8.364951 7.581875 3.254985 8.505789 4.840770 4.554367 5.485879 2.473257 3.907716 3.651243 3.927886 2.650533 3.956578 4.293788 0.000000 4.873987 4.072826 5.009433 8.191928 4.685904 3.220234 2.682645 5.790464 5.241195 2.154747 5.370208 5.874327 7.087375 1.084834 3.391715 7.194468 2.140729 3.870731 8.216419 3.376429 3.074032 3.344101 2.531199 6.279531 4.845234 5.376801 5.711123 6.320036 4.769158 5.124214 7.367489 0.000000 4.874176 2.440669 3.567482 7.348204 3.811783 3.720029 2.779734 5.313117 3.370626 2.152521 4.765699 6.273611 6.018063 3.391795 1.081765 7.594566 3.874568 2.141331 8.018992 3.376317 3.842546 4.707216 3.633466 3.909962 2.353715 4.043253 4.848597 5.623266 5.096130 6.175065 5.671323 4.292461 0.000000 11.397599 6.806328 5.761691 3.370127 4.717662 5.001298 6.453063 3.396225 5.503583 7.560239 5.638280 2.160100 3.796408 7.967424 8.432595 1.083321 9.123480 9.541271 2.148679 9.834815 5.120763 4.488950 6.684997 5.770956 6.486958 5.155554 6.694260 5.204615 5.306088 2.485309 4.879668 7.555467 8.413969 0.000000 2.872527 5.816837 6.955054 10.238906 6.591322 5.276664 4.654899 7.818365 6.672034 3.413434 7.577115 7.945049 9.085359 2.155474 3.875467 9.271912 1.082621 3.405808 10.301979 2.155047 4.811409 5.641042 4.748078 7.689685 6.006211 6.668337 7.826368 8.558193 7.122673 7.167587 9.272335 2.471751 4.957169 9.602477 0.000000 2.871760 4.811370 5.997055 9.579193 6.002000 5.596939 4.708564 7.473672 5.331670 3.408533 7.157412 8.248455 8.279390 3.868614 2.156495 9.590019 3.405876 1.082702 10.148632 2.151821 5.339124 6.543309 5.412677 5.915935 4.259373 5.653174 7.214776 8.054224 7.342662 7.957477 7.990810 4.953400 2.469796 10.296918 4.298288 0.000000 12.802121 7.384816 6.046235 2.068879 5.349916 6.235352 7.516141 3.831772 5.958310 8.752083 5.887721 3.386367 3.259240 9.475229 9.393813 2.152883 10.678290 10.611287 1.084817 11.183064 6.569280 5.942734 7.837023 5.762515 7.035680 5.837849 6.825571 5.082029 5.961593 4.284666 4.119019 9.233721 9.091364 2.485204 11.326582 11.214594 0.000000 C16H17ClN2O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 271.63699999999983 AuxInfo=1/0/N:9,11,16,12,14,15,17,18,19,6,13,10,8,20,7,5,1,4,3,2/E:(5,6)(7,8)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,18.2/rA:37ClONN2CCCC3CC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;s3;s5;s2s6;s5;s5;s7;s3;s8;s4s8;s10;s10;s12;s14;s15;s4s16;s1s17s18;s6;s6;s7;s9;s9;s9;s11;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9307775 0.1239785 0.1205064 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= 1.36D-06 NBF= 550 NBsUse= 548 1.00D-06 EigRej= 8.38D-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= 558 558 558 558 558 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1265.08944260208 -1265.08944260 1 1.260450719001e+03 -6.176005674403e+03 2.044910334303e+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. PT1126.200S Mon Nov 22 15:15:23 2021 GINC-DUBNIO PAULAPLA 22-Nov-2021 0 Wavefunction pyrisoxazole_RRCONF4 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1265.0894426 RMSD=8.065e-09 Dipole=0.5282857,0.0522329,2.458623 Quadrupole=-16.6872401,5.4696917,11.2175485,-2.0480025,11.2487245,3.1682407 PG=C01 [X(C16H17Cl1N2O1)] 0 -5.9729829037 -1.2789733255 0.2655736548 0 0.0233868405 1.4873986912 -1.1016030987 0 1.4535901599 1.2842681889 -1.1754996137 0 5.3920016057 -0.3061177047 -0.7119566877 0 1.6341655273 0.0410897563 -0.3507668861 0 0.6651587508 0.2593161346 0.8379717865 0 -0.4289929499 1.1789894378 0.2488998018 0 3.0915085824 -0.164843227 0.0361612826 0 1.1795929387 -1.1667025672 -1.1908756568 0 -1.8178020822 0.5838403678 0.200967175 0 2.0963319904 2.4840062877 -0.6110196705 0 3.4931665727 -0.5001538005 1.3284452104 0 4.0909558588 -0.0982795695 -0.9434210778 0 -2.5502321298 0.5129631596 1.3917264176 0 -2.3887622686 0.0847187926 -0.9710120411 0 4.8434766017 -0.7287628798 1.5864757814 0 -3.8185728491 -0.0590448475 1.4237733929 0 -3.662449738 -0.4854646635 -0.9593384541 0 5.7535557389 -0.6156584153 0.5439550777 0 -4.3590126921 -0.5535858947 0.2403642892 0 0.2611127247 -0.6840174195 1.2021977272 0 1.153849796 0.765549164 1.6688394069 0 -0.4709139735 2.110884561 0.8195855893 0 1.7986671089 -1.2683467122 -2.0846604147 0 0.1384078421 -1.0612936782 -1.4961546711 0 1.2730201331 -2.0791019069 -0.5974734383 0 1.7083139703 3.3489937285 -1.1481941307 0 3.1692230216 2.4258383105 -0.7894545882 0 1.9236542738 2.6208472546 0.4623321222 0 2.7718252521 -0.5914381496 2.1304812486 0 3.8258565706 0.1435833026 -1.9665143872 0 -2.1253609508 0.9063008865 2.3091329795 0 -1.8451272763 0.1381355206 -1.9047266978 0 5.1831323951 -0.9902441794 2.581385664 0 -4.3764560199 -0.1137274073 2.3499723049 0 -4.0999631967 -0.8691192562 -1.8723745478 0 6.8116002249 -0.7827464982 0.7155673719 Gaussian 16 22-Nov-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 105 C1[X(C16H17ClN2O)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 271.63699999999983 AuxInfo=1/0/N:9,11,16,12,14,15,17,18,19,6,13,10,8,20,7,5,1,4,3,2/E:(5,6)(7,8)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,18.2/rA:37ClONN2CCCC3CC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;s3;s5;s2s6;s5;s5;s7;s3;s8;s4s8;s10;s10;s12;s14;s15;s4s16;s1s17s18;s6;s6;s7;s9;s9;s9;s11;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/pyrisoxazole_RR/water/CONF4/o #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum pyrisoxazole_RR CONF4 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 35 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1605.5910140925 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 -0.0415160012 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 6.743770 0.000000 7.987546 1.446445 0.000000 11.448357 5.673672 4.272620 0.000000 7.745395 2.291325 1.502759 3.791087 0.000000 6.838048 2.383696 2.392952 5.006499 1.549095 0.000000 6.064461 1.457265 2.363074 6.083812 2.431263 1.545954 0.000000 9.135585 3.665758 2.500165 2.423202 1.521831 2.590364 3.774265 0.000000 7.300219 2.896383 2.466286 4.326009 1.539864 2.532665 3.187910 2.482894 0.000000 4.554094 2.429626 3.617633 7.321661 3.537664 2.583832 1.511718 4.968805 3.739787 0.000000 8.946635 2.351808 1.473474 4.319308 2.499834 3.016136 2.969814 2.902692 3.808454 4.426104 0.000000 9.557418 4.679196 3.689685 2.794005 2.562925 2.969004 4.400940 1.394188 3.484808 5.536482 3.823334 0.000000 10.204831 4.368583 2.986804 1.337719 2.531103 3.877798 4.845924 1.401038 3.111076 6.057089 3.279819 2.383324 0.000000 4.024236 3.713453 4.818314 8.256843 4.557207 3.272571 2.499860 5.841765 4.837634 1.399780 5.430153 6.128057 7.066251 0.000000 4.029322 2.793390 4.030435 7.794880 4.070695 3.553778 2.554664 5.577638 3.787817 1.395942 5.099240 6.342450 6.482360 2.406657 0.000000 10.910697 5.947302 4.813744 2.400479 3.826913 4.358314 5.764335 2.406423 4.618389 6.929300 4.764208 1.393621 2.713701 7.499783 7.714128 0.000000 2.733338 4.850739 6.029628 9.458175 5.735100 4.533031 3.795037 7.048822 5.748474 2.431386 6.752303 7.325653 8.256258 1.391729 2.792852 8.689424 0.000000 2.732879 4.183040 5.417799 9.059606 5.357402 4.744810 3.832165 6.834455 4.895209 2.427436 6.488656 7.512457 7.763083 2.785928 1.395538 8.882069 2.425991 0.000000 11.748583 6.321831 5.005592 1.343075 4.266289 5.171442 6.444511 2.747287 4.922847 7.673454 4.931245 2.395438 2.290023 8.422909 8.311618 1.388483 9.628580 9.536142 0.000000 1.769667 5.017163 6.258493 9.800532 6.051550 5.124475 4.294991 7.463450 5.753304 2.784428 7.184935 7.927389 8.544625 2.394754 2.399323 9.302070 1.391799 1.388930 10.117315 0.000000 6.332076 3.174753 3.309017 5.489337 2.196077 1.088941 2.203592 3.104887 2.608331 2.632834 4.085604 3.239740 4.428822 3.061428 3.512212 4.598666 4.133222 4.483972 5.532168 4.720985 0.000000 7.545924 3.078046 2.906747 4.977810 2.198716 1.088775 2.166230 2.699220 3.451410 3.319395 3.006514 2.681469 4.024512 3.723011 4.470173 3.981595 5.046286 5.627530 4.932585 5.845709 1.765213 0.000000 6.486203 2.079431 2.892642 6.523902 3.175710 2.172396 1.093558 4.299249 4.184340 2.128065 2.962533 4.773929 5.366494 2.684076 3.315076 6.074081 4.034905 4.482354 6.801032 4.748917 2.914401 2.273987 0.000000 8.119252 3.422303 2.731574 3.965130 2.179007 3.487173 4.049374 2.717912 1.091987 4.661924 4.042323 3.887253 2.815328 5.845618 4.539335 4.799923 6.732377 5.630546 4.793409 6.620698 3.675452 4.317555 5.000485 0.000000 6.363974 2.581615 2.708170 5.365212 2.182763 2.733061 2.895864 3.445638 1.090125 3.068134 4.145610 4.421272 4.105551 4.248167 2.824130 5.634790 5.018783 3.881529 5.990870 4.847686 2.727361 3.792844 3.974499 1.773604 0.000000 7.340955 3.812566 3.417452 4.485821 2.164833 2.810373 3.772049 2.715286 1.092395 4.157157 4.636807 3.336359 3.461806 5.029212 4.269696 4.397864 5.838697 5.198989 4.849714 5.894825 2.491793 3.639013 4.754508 1.773515 1.769437 0.000000 9.078499 2.511312 2.080558 5.207658 3.403471 3.818263 3.350951 3.957648 4.546744 4.679723 1.089641 4.912777 4.195546 5.712222 5.241461 5.825441 6.983998 6.601806 5.911499 7.346474 4.887117 3.862291 3.186551 4.712215 4.694286 5.473298 0.000000 9.920617 3.297634 2.096571 3.522830 2.869821 3.689536 3.947147 2.720168 4.126272 5.407801 1.089182 3.626551 2.691555 6.413175 6.033656 4.289485 7.739658 7.428075 4.208023 8.161607 4.700531 3.586293 3.992343 4.147648 4.673901 4.891516 1.764983 0.000000 8.809324 2.709542 2.165617 4.687805 2.720309 2.702174 2.767572 3.050504 4.199078 4.268045 1.095731 3.599190 3.750598 5.032157 5.204168 4.583552 6.409318 6.547891 5.014955 7.042599 3.772741 2.343158 2.474197 4.650658 4.536622 4.861691 1.780551 1.776637 0.000000 8.967846 4.724600 4.023124 3.876362 2.801955 2.613887 4.113393 2.161101 3.727941 5.115563 4.174982 1.082556 3.381152 5.485413 6.058722 2.146285 6.649528 7.138495 3.377628 7.377183 2.678425 2.161567 4.419995 4.378660 4.506455 3.449826 5.235243 4.217571 3.717646 0.000000 10.150031 4.124644 2.748548 2.056443 2.724822 4.227120 4.907532 2.155250 3.053060 6.061575 3.210327 3.373698 1.084203 7.215867 6.294122 3.797404 8.364951 7.581875 3.254985 8.505789 4.840770 4.554367 5.485879 2.473257 3.907716 3.651243 3.927886 2.650533 3.956578 4.293788 0.000000 4.873987 4.072826 5.009433 8.191928 4.685904 3.220234 2.682645 5.790464 5.241195 2.154747 5.370208 5.874327 7.087375 1.084834 3.391715 7.194468 2.140729 3.870731 8.216419 3.376429 3.074032 3.344101 2.531199 6.279531 4.845234 5.376801 5.711123 6.320036 4.769158 5.124214 7.367489 0.000000 4.874176 2.440669 3.567482 7.348204 3.811783 3.720029 2.779734 5.313117 3.370626 2.152521 4.765699 6.273611 6.018063 3.391795 1.081765 7.594566 3.874568 2.141331 8.018992 3.376317 3.842546 4.707216 3.633466 3.909962 2.353715 4.043253 4.848597 5.623266 5.096130 6.175065 5.671323 4.292461 0.000000 11.397599 6.806328 5.761691 3.370127 4.717662 5.001298 6.453063 3.396225 5.503583 7.560239 5.638280 2.160100 3.796408 7.967424 8.432595 1.083321 9.123480 9.541271 2.148679 9.834815 5.120763 4.488950 6.684997 5.770956 6.486958 5.155554 6.694260 5.204615 5.306088 2.485309 4.879668 7.555467 8.413969 0.000000 2.872527 5.816837 6.955054 10.238906 6.591322 5.276664 4.654899 7.818365 6.672034 3.413434 7.577115 7.945049 9.085359 2.155474 3.875467 9.271912 1.082621 3.405808 10.301979 2.155047 4.811409 5.641042 4.748078 7.689685 6.006211 6.668337 7.826368 8.558193 7.122673 7.167587 9.272335 2.471751 4.957169 9.602477 0.000000 2.871760 4.811370 5.997055 9.579193 6.002000 5.596939 4.708564 7.473672 5.331670 3.408533 7.157412 8.248455 8.279390 3.868614 2.156495 9.590019 3.405876 1.082702 10.148632 2.151821 5.339124 6.543309 5.412677 5.915935 4.259373 5.653174 7.214776 8.054224 7.342662 7.957477 7.990810 4.953400 2.469796 10.296918 4.298288 0.000000 12.802121 7.384816 6.046235 2.068879 5.349916 6.235352 7.516141 3.831772 5.958310 8.752083 5.887721 3.386367 3.259240 9.475229 9.393813 2.152883 10.678290 10.611287 1.084817 11.183064 6.569280 5.942734 7.837023 5.762515 7.035680 5.837849 6.825571 5.082029 5.961593 4.284666 4.119019 9.233721 9.091364 2.485204 11.326582 11.214594 0.000000 C16H17ClN2O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 271.63699999999983 AuxInfo=1/0/N:9,11,16,12,14,15,17,18,19,6,13,10,8,20,7,5,1,4,3,2/E:(5,6)(7,8)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,18.2/rA:37ClONN2CCCC3CC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;s3;s5;s2s6;s5;s5;s7;s3;s8;s4s8;s10;s10;s12;s14;s15;s4s16;s1s17s18;s6;s6;s7;s9;s9;s9;s11;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9307775 0.1239785 0.1205064 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= 1.36D-06 NBF= 550 NBsUse= 548 1.00D-06 EigRej= 8.38D-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= 558 558 558 558 558 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1265.08944260208 -1265.08944260197 0.000000000104 -1265.08944260 2 1.260450719271e+03 -6.176005680328e+03 2.044910339958e+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 4.8276 256.83 0.0021 0.000 72 77 -0.20061 75 77 0.23442 76 77 0.63466 -1264.91203283 2 Singlet-A 4.9921 248.36 0.0039 0.000 72 77 0.59542 75 77 -0.24340 76 77 0.27871 3 Singlet-A 5.0692 244.59 0.0073 0.000 73 78 0.20955 73 80 0.24924 75 78 -0.27816 75 79 -0.31983 75 80 0.23720 76 78 0.35968 76 80 -0.11687 4 Singlet-A 5.0886 243.65 0.0021 0.000 72 79 -0.14058 75 78 -0.22607 75 80 0.12419 76 78 -0.31834 76 79 0.52602 5 Singlet-A 5.2136 237.81 0.0025 0.000 75 78 0.17724 75 79 0.21154 76 78 0.49785 76 79 0.31873 76 80 0.19906 6 Singlet-A 5.2767 234.97 0.0007 0.000 72 78 -0.28620 72 79 0.48875 72 80 0.15645 75 78 0.18087 75 79 -0.14540 76 79 0.28530 7 Singlet-A 5.3024 233.83 0.0117 0.000 72 77 0.28610 74 77 0.20350 75 77 0.57587 76 77 -0.12138 76 80 0.10116 8 Singlet-A 5.3164 233.21 0.0011 0.000 75 79 -0.12063 75 80 0.13470 76 79 -0.13153 76 80 0.64265 9 Singlet-A 5.3390 232.22 0.0829 0.000 70 78 0.12027 70 79 -0.20160 71 79 -0.11718 74 77 0.59410 75 77 -0.19954 10 Singlet-A 5.5505 223.38 0.2025 0.000 72 79 -0.14168 73 78 0.17043 73 79 0.11961 75 78 0.48227 75 79 -0.19196 75 80 0.36980 PT41500.600S Mon Nov 22 15:59:47 2021 GINC-DUBNIO PAULAPLA 22-Nov-2021 0 Electronic spectrum pyrisoxazole_RR CONF4 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1265.0894426 RMSD=5.064e-09 PG=C01 [X(C16H17Cl1N2O1)] 0 -5.9729829037 -1.2789733255 0.2655736548 0 0.0233868405 1.4873986912 -1.1016030987 0 1.4535901599 1.2842681889 -1.1754996137 0 5.3920016057 -0.3061177047 -0.7119566877 0 1.6341655273 0.0410897563 -0.3507668861 0 0.6651587508 0.2593161346 0.8379717865 0 -0.4289929499 1.1789894378 0.2488998018 0 3.0915085824 -0.164843227 0.0361612826 0 1.1795929387 -1.1667025672 -1.1908756568 0 -1.8178020822 0.5838403678 0.200967175 0 2.0963319904 2.4840062877 -0.6110196705 0 3.4931665727 -0.5001538005 1.3284452104 0 4.0909558588 -0.0982795695 -0.9434210778 0 -2.5502321298 0.5129631596 1.3917264176 0 -2.3887622686 0.0847187926 -0.9710120411 0 4.8434766017 -0.7287628798 1.5864757814 0 -3.8185728491 -0.0590448475 1.4237733929 0 -3.662449738 -0.4854646635 -0.9593384541 0 5.7535557389 -0.6156584153 0.5439550777 0 -4.3590126921 -0.5535858947 0.2403642892 0 0.2611127247 -0.6840174195 1.2021977272 0 1.153849796 0.765549164 1.6688394069 0 -0.4709139735 2.110884561 0.8195855893 0 1.7986671089 -1.2683467122 -2.0846604147 0 0.1384078421 -1.0612936782 -1.4961546711 0 1.2730201331 -2.0791019069 -0.5974734383 0 1.7083139703 3.3489937285 -1.1481941307 0 3.1692230216 2.4258383105 -0.7894545882 0 1.9236542738 2.6208472546 0.4623321222 0 2.7718252521 -0.5914381496 2.1304812486 0 3.8258565706 0.1435833026 -1.9665143872 0 -2.1253609508 0.9063008865 2.3091329795 0 -1.8451272763 0.1381355206 -1.9047266978 0 5.1831323951 -0.9902441794 2.581385664 0 -4.3764560199 -0.1137274073 2.3499723049 0 -4.0999631967 -0.8691192562 -1.8723745478 0 6.8116002249 -0.7827464982 0.7155673719 Gaussian 16 22-Nov-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 105 C1[X(C16H17ClN2O)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 271.63699999999983 AuxInfo=1/0/N:9,11,16,12,14,15,17,18,19,6,13,10,8,20,7,5,1,4,3,2/E:(5,6)(7,8)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,18.2/rA:37ClONN2CCCC3CC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;s3;s5;s2s6;s5;s5;s7;s3;s8;s4s8;s10;s10;s12;s14;s15;s4s16;s1s17s18;s6;s6;s7;s9;s9;s9;s11;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/pyrisoxazole_RR/water/CONF4/o #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point pyrisoxazole_RR CONF4 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 35 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1061 A 941 A 941 1364 1061 76 76 1605.5910140925 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 -0.0415160012 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 6.743770 0.000000 7.987546 1.446445 0.000000 11.448357 5.673672 4.272620 0.000000 7.745395 2.291325 1.502759 3.791087 0.000000 6.838048 2.383696 2.392952 5.006499 1.549095 0.000000 6.064461 1.457265 2.363074 6.083812 2.431263 1.545954 0.000000 9.135585 3.665758 2.500165 2.423202 1.521831 2.590364 3.774265 0.000000 7.300219 2.896383 2.466286 4.326009 1.539864 2.532665 3.187910 2.482894 0.000000 4.554094 2.429626 3.617633 7.321661 3.537664 2.583832 1.511718 4.968805 3.739787 0.000000 8.946635 2.351808 1.473474 4.319308 2.499834 3.016136 2.969814 2.902692 3.808454 4.426104 0.000000 9.557418 4.679196 3.689685 2.794005 2.562925 2.969004 4.400940 1.394188 3.484808 5.536482 3.823334 0.000000 10.204831 4.368583 2.986804 1.337719 2.531103 3.877798 4.845924 1.401038 3.111076 6.057089 3.279819 2.383324 0.000000 4.024236 3.713453 4.818314 8.256843 4.557207 3.272571 2.499860 5.841765 4.837634 1.399780 5.430153 6.128057 7.066251 0.000000 4.029322 2.793390 4.030435 7.794880 4.070695 3.553778 2.554664 5.577638 3.787817 1.395942 5.099240 6.342450 6.482360 2.406657 0.000000 10.910697 5.947302 4.813744 2.400479 3.826913 4.358314 5.764335 2.406423 4.618389 6.929300 4.764208 1.393621 2.713701 7.499783 7.714128 0.000000 2.733338 4.850739 6.029628 9.458175 5.735100 4.533031 3.795037 7.048822 5.748474 2.431386 6.752303 7.325653 8.256258 1.391729 2.792852 8.689424 0.000000 2.732879 4.183040 5.417799 9.059606 5.357402 4.744810 3.832165 6.834455 4.895209 2.427436 6.488656 7.512457 7.763083 2.785928 1.395538 8.882069 2.425991 0.000000 11.748583 6.321831 5.005592 1.343075 4.266289 5.171442 6.444511 2.747287 4.922847 7.673454 4.931245 2.395438 2.290023 8.422909 8.311618 1.388483 9.628580 9.536142 0.000000 1.769667 5.017163 6.258493 9.800532 6.051550 5.124475 4.294991 7.463450 5.753304 2.784428 7.184935 7.927389 8.544625 2.394754 2.399323 9.302070 1.391799 1.388930 10.117315 0.000000 6.332076 3.174753 3.309017 5.489337 2.196077 1.088941 2.203592 3.104887 2.608331 2.632834 4.085604 3.239740 4.428822 3.061428 3.512212 4.598666 4.133222 4.483972 5.532168 4.720985 0.000000 7.545924 3.078046 2.906747 4.977810 2.198716 1.088775 2.166230 2.699220 3.451410 3.319395 3.006514 2.681469 4.024512 3.723011 4.470173 3.981595 5.046286 5.627530 4.932585 5.845709 1.765213 0.000000 6.486203 2.079431 2.892642 6.523902 3.175710 2.172396 1.093558 4.299249 4.184340 2.128065 2.962533 4.773929 5.366494 2.684076 3.315076 6.074081 4.034905 4.482354 6.801032 4.748917 2.914401 2.273987 0.000000 8.119252 3.422303 2.731574 3.965130 2.179007 3.487173 4.049374 2.717912 1.091987 4.661924 4.042323 3.887253 2.815328 5.845618 4.539335 4.799923 6.732377 5.630546 4.793409 6.620698 3.675452 4.317555 5.000485 0.000000 6.363974 2.581615 2.708170 5.365212 2.182763 2.733061 2.895864 3.445638 1.090125 3.068134 4.145610 4.421272 4.105551 4.248167 2.824130 5.634790 5.018783 3.881529 5.990870 4.847686 2.727361 3.792844 3.974499 1.773604 0.000000 7.340955 3.812566 3.417452 4.485821 2.164833 2.810373 3.772049 2.715286 1.092395 4.157157 4.636807 3.336359 3.461806 5.029212 4.269696 4.397864 5.838697 5.198989 4.849714 5.894825 2.491793 3.639013 4.754508 1.773515 1.769437 0.000000 9.078499 2.511312 2.080558 5.207658 3.403471 3.818263 3.350951 3.957648 4.546744 4.679723 1.089641 4.912777 4.195546 5.712222 5.241461 5.825441 6.983998 6.601806 5.911499 7.346474 4.887117 3.862291 3.186551 4.712215 4.694286 5.473298 0.000000 9.920617 3.297634 2.096571 3.522830 2.869821 3.689536 3.947147 2.720168 4.126272 5.407801 1.089182 3.626551 2.691555 6.413175 6.033656 4.289485 7.739658 7.428075 4.208023 8.161607 4.700531 3.586293 3.992343 4.147648 4.673901 4.891516 1.764983 0.000000 8.809324 2.709542 2.165617 4.687805 2.720309 2.702174 2.767572 3.050504 4.199078 4.268045 1.095731 3.599190 3.750598 5.032157 5.204168 4.583552 6.409318 6.547891 5.014955 7.042599 3.772741 2.343158 2.474197 4.650658 4.536622 4.861691 1.780551 1.776637 0.000000 8.967846 4.724600 4.023124 3.876362 2.801955 2.613887 4.113393 2.161101 3.727941 5.115563 4.174982 1.082556 3.381152 5.485413 6.058722 2.146285 6.649528 7.138495 3.377628 7.377183 2.678425 2.161567 4.419995 4.378660 4.506455 3.449826 5.235243 4.217571 3.717646 0.000000 10.150031 4.124644 2.748548 2.056443 2.724822 4.227120 4.907532 2.155250 3.053060 6.061575 3.210327 3.373698 1.084203 7.215867 6.294122 3.797404 8.364951 7.581875 3.254985 8.505789 4.840770 4.554367 5.485879 2.473257 3.907716 3.651243 3.927886 2.650533 3.956578 4.293788 0.000000 4.873987 4.072826 5.009433 8.191928 4.685904 3.220234 2.682645 5.790464 5.241195 2.154747 5.370208 5.874327 7.087375 1.084834 3.391715 7.194468 2.140729 3.870731 8.216419 3.376429 3.074032 3.344101 2.531199 6.279531 4.845234 5.376801 5.711123 6.320036 4.769158 5.124214 7.367489 0.000000 4.874176 2.440669 3.567482 7.348204 3.811783 3.720029 2.779734 5.313117 3.370626 2.152521 4.765699 6.273611 6.018063 3.391795 1.081765 7.594566 3.874568 2.141331 8.018992 3.376317 3.842546 4.707216 3.633466 3.909962 2.353715 4.043253 4.848597 5.623266 5.096130 6.175065 5.671323 4.292461 0.000000 11.397599 6.806328 5.761691 3.370127 4.717662 5.001298 6.453063 3.396225 5.503583 7.560239 5.638280 2.160100 3.796408 7.967424 8.432595 1.083321 9.123480 9.541271 2.148679 9.834815 5.120763 4.488950 6.684997 5.770956 6.486958 5.155554 6.694260 5.204615 5.306088 2.485309 4.879668 7.555467 8.413969 0.000000 2.872527 5.816837 6.955054 10.238906 6.591322 5.276664 4.654899 7.818365 6.672034 3.413434 7.577115 7.945049 9.085359 2.155474 3.875467 9.271912 1.082621 3.405808 10.301979 2.155047 4.811409 5.641042 4.748078 7.689685 6.006211 6.668337 7.826368 8.558193 7.122673 7.167587 9.272335 2.471751 4.957169 9.602477 0.000000 2.871760 4.811370 5.997055 9.579193 6.002000 5.596939 4.708564 7.473672 5.331670 3.408533 7.157412 8.248455 8.279390 3.868614 2.156495 9.590019 3.405876 1.082702 10.148632 2.151821 5.339124 6.543309 5.412677 5.915935 4.259373 5.653174 7.214776 8.054224 7.342662 7.957477 7.990810 4.953400 2.469796 10.296918 4.298288 0.000000 12.802121 7.384816 6.046235 2.068879 5.349916 6.235352 7.516141 3.831772 5.958310 8.752083 5.887721 3.386367 3.259240 9.475229 9.393813 2.152883 10.678290 10.611287 1.084817 11.183064 6.569280 5.942734 7.837023 5.762515 7.035680 5.837849 6.825571 5.082029 5.961593 4.284666 4.119019 9.233721 9.091364 2.485204 11.326582 11.214594 0.000000 C16H17ClN2O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 271.63699999999983 AuxInfo=1/0/N:9,11,16,12,14,15,17,18,19,6,13,10,8,20,7,5,1,4,3,2/E:(5,6)(7,8)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,18.2/rA:37ClONN2CCCC3CC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;s3;s5;s2s6;s5;s5;s7;s3;s8;s4s8;s10;s10;s12;s14;s15;s4s16;s1s17s18;s6;s6;s7;s9;s9;s9;s11;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9307775 0.1239785 0.1205064 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 941 RedAO= T EigKep= 1.06D-06 NBF= 941 NBsUse= 938 1.00D-06 EigRej= 9.49D-07 NBFU= 938 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1043 1043 1043 1043 1043 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1265.09411129902 -1265.14751081166 -0.053399512640 -1265.14748984910 0.000020962560 -1265.14779932727 -0.000309478169 -1265.14782319890 -0.000023871630 -1265.14782690087 -0.000003701975 -1265.14782712722 -0.000000226346 -1265.14782714356 -0.000000016347 -1265.14782714427 -0.000000000703 -1265.14782714463 -0.000000000363 -1265.14782714446 0.000000000171 -1265.14782714454 -0.000000000078 -1265.14782714 12 1.260183047146e+03 -6.176077028454e+03 2.045190975667e+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. PT40769S Mon Nov 22 16:42:38 2021 GINC-DUBNIO PAULAPLA 22-Nov-2021 0 Single Point pyrisoxazole_RR CONF4 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1265.1478271 RMSD=3.422e-09 Dipole=0.5247736,0.0721333,2.3707115 Quadrupole=-16.7700692,5.5430474,11.2270219,-2.1910444,10.9856166,3.0107246 PG=C01 [X(C16H17Cl1N2O1)] 0 -5.9729829037 -1.2789733255 0.2655736548 0 0.0233868405 1.4873986912 -1.1016030987 0 1.4535901599 1.2842681889 -1.1754996137 0 5.3920016057 -0.3061177047 -0.7119566877 0 1.6341655273 0.0410897563 -0.3507668861 0 0.6651587508 0.2593161346 0.8379717865 0 -0.4289929499 1.1789894378 0.2488998018 0 3.0915085824 -0.164843227 0.0361612826 0 1.1795929387 -1.1667025672 -1.1908756568 0 -1.8178020822 0.5838403678 0.200967175 0 2.0963319904 2.4840062877 -0.6110196705 0 3.4931665727 -0.5001538005 1.3284452104 0 4.0909558588 -0.0982795695 -0.9434210778 0 -2.5502321298 0.5129631596 1.3917264176 0 -2.3887622686 0.0847187926 -0.9710120411 0 4.8434766017 -0.7287628798 1.5864757814 0 -3.8185728491 -0.0590448475 1.4237733929 0 -3.662449738 -0.4854646635 -0.9593384541 0 5.7535557389 -0.6156584153 0.5439550777 0 -4.3590126921 -0.5535858947 0.2403642892 0 0.2611127247 -0.6840174195 1.2021977272 0 1.153849796 0.765549164 1.6688394069 0 -0.4709139735 2.110884561 0.8195855893 0 1.7986671089 -1.2683467122 -2.0846604147 0 0.1384078421 -1.0612936782 -1.4961546711 0 1.2730201331 -2.0791019069 -0.5974734383 0 1.7083139703 3.3489937285 -1.1481941307 0 3.1692230216 2.4258383105 -0.7894545882 0 1.9236542738 2.6208472546 0.4623321222 0 2.7718252521 -0.5914381496 2.1304812486 0 3.8258565706 0.1435833026 -1.9665143872 0 -2.1253609508 0.9063008865 2.3091329795 0 -1.8451272763 0.1381355206 -1.9047266978 0 5.1831323951 -0.9902441794 2.581385664 0 -4.3764560199 -0.1137274073 2.3499723049 0 -4.0999631967 -0.8691192562 -1.8723745478 0 6.8116002249 -0.7827464982 0.7155673719