Gaussian 16 GINC-DUBNIO PAULAPLA Optimization pyrisoxazole_RS CONF17 gas EM64L-G16RevC.01 25-Nov-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 37 37 76 76 550 (5D, 7F) 6-311+G(d,p) 105 105 C1[X(C16H17ClN2O)] C1[X(C16H17ClN2O)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 271.63699999999983 0 1 AuxInfo=1/0/N:9,11,16,12,14,15,17,18,19,6,13,10,8,20,7,5,1,4,3,2/E:(5,6)(7,8)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,18.2/rA:37ClONN2CCCC3CC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;s3;s5;s2s6;s5;s5;s7;s3;s8;s4s8;s10;s10;s12;s14;s15;s4s16;s1s17s18;s6;s6;s7;s9;s9;s9;s11;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2898093/Gau-62466.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2898093/" chk=/home/paulapla/almacen/ADAMA/censo_results/pyrisoxazole_RS/gas/CONF17/opt-b #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization pyrisoxazole_RS CONF17 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 35 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 2 3 3 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 11 11 11 12 12 13 14 14 15 15 16 16 17 17 18 18 19 20 3 7 5 11 13 19 6 8 9 7 21 22 10 23 12 13 24 25 26 14 15 27 28 29 16 30 31 17 32 18 33 19 34 20 35 20 36 37 1.7288 1.4191 1.4032 1.4732 1.4394 1.3277 1.321 1.5479 1.5153 1.5298 1.5462 1.0904 1.0889 1.5122 1.0937 1.3943 1.3892 1.0902 1.0904 1.0903 1.3885 1.3914 1.0896 1.0894 1.0956 1.3812 1.0828 1.0839 1.3872 1.0805 1.3844 1.0845 1.3888 1.0815 1.3843 1.0815 1.3859 1.0812 1.0846 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 103.4515 104.0173 107.8898 117.019 117.935 100.0241 107.2021 113.6325 111.9071 109.8996 113.4176 103.4415 110.7967 111.8465 112.0955 111.4672 107.2649 104.5858 113.2462 106.1354 112.8173 111.1994 108.6489 119.8841 123.2807 116.8327 110.9782 112.6509 110.2167 107.606 107.2815 107.8977 122.4582 119.0643 118.4693 107.9084 109.3534 114.4091 107.7373 108.8153 108.4223 119.4026 119.9106 120.6858 124.282 115.008 120.71 120.8014 120.1284 119.0701 121.4155 119.9278 118.6566 118.5339 121.0226 120.4433 119.6913 120.211 120.0973 119.1044 120.5456 120.3499 123.0135 116.4553 120.5311 119.7957 119.6895 120.5144 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 51.5523 176.4842 -37.2111 86.0113 -154.8736 -41.9934 -158.8239 75.048 -160.8561 82.3134 -43.8146 -175.1982 67.8754 -53.9424 -58.4345 -175.361 62.8213 -0.1294 179.8725 0.1644 -179.9632 18.461 138.7572 -101.6189 131.7136 -107.9901 11.6337 -101.3354 18.9609 138.5848 44.2623 -136.3314 -64.4547 114.9515 170.5183 -10.0755 -170.1442 69.1238 -51.4429 -59.0161 -179.7481 59.6852 67.0834 -53.6486 -174.2153 10.6428 -112.8566 124.7807 -108.7644 127.7362 5.3735 130.9813 7.482 -114.8808 -3.3409 175.6068 115.2185 -65.8337 -120.9989 57.9488 179.3885 -0.9734 -0.0552 179.5829 -179.3465 0.6515 0.0765 -179.9255 179.6658 -0.4009 0.712 -179.3547 -179.3984 0.4573 -0.4084 179.4474 0.0894 179.9759 -179.5458 0.3407 -0.5 179.7399 179.566 -0.1941 -0.1071 179.7552 -179.9646 -0.1023 -0.1482 179.9844 179.9646 0.0972 -179.7843 -0.0322 -0.0239 179.7282 -179.9167 0.331 0.2206 -179.5317 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1650.3885796743 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= 1.28D-06 NBF= 550 NBsUse= 547 1.00D-06 EigRej= 9.84D-07 NBFU= 547 Berny optimization. local minimum Step number 14 out of a maximum of 217 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00033 0.00235 0.00431 0.00538 0.01166 0.01501 0.01525 0.01557 0.02163 0.02200 0.02246 0.02249 0.02252 0.02268 0.02275 0.02282 0.02285 0.02289 0.02290 0.02301 0.02374 0.02408 0.02593 0.03050 0.03985 0.04324 0.04779 0.05140 0.05513 0.05768 0.06057 0.06741 0.06949 0.07396 0.07970 0.07985 0.08586 0.09030 0.11739 0.15023 0.15587 0.15830 0.15916 0.15991 0.15998 0.16000 0.16000 0.16000 0.16002 0.16019 0.16061 0.16182 0.16255 0.16429 0.16923 0.18923 0.20513 0.21941 0.22055 0.22114 0.23082 0.23378 0.24176 0.24906 0.25012 0.25482 0.26164 0.26725 0.28959 0.29455 0.33095 0.33482 0.34261 0.34474 0.34696 0.34745 0.34781 0.34803 0.34888 0.34903 0.35051 0.35329 0.35460 0.35481 0.35570 0.35776 0.35820 0.35832 0.35905 0.36542 0.36842 0.40421 0.40547 0.43305 0.43754 0.43913 0.45726 0.47433 0.47663 0.47923 0.48130 0.49560 0.51357 0.57862 0.60136 -5.32852798e-10 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 3.32814 2.75081 2.69119 2.82924 2.74270 2.53244 2.51923 2.95097 2.88267 2.90381 2.93854 2.06054 2.05661 2.87492 2.06533 2.64744 2.63881 2.06355 2.06274 2.06329 2.63497 2.64152 2.06335 2.06148 2.07328 2.62203 2.04777 2.04887 2.63373 2.04361 2.63083 2.05173 2.63802 2.04812 2.62781 2.04591 2.62981 2.04560 2.05308 1.79150 1.80601 1.86106 2.04735 2.05182 1.75150 1.86585 1.97441 1.95403 1.91372 1.99035 1.81659 1.92472 1.94978 1.94663 1.94185 1.88481 1.82135 1.97289 1.83923 1.97659 1.94382 1.90467 2.08962 2.15141 2.04211 1.93246 1.95975 1.90383 1.88629 1.88591 1.89381 2.12485 2.08543 2.07289 1.87884 1.89401 1.97951 1.89727 1.91325 1.89939 2.08378 2.08732 2.11203 2.16929 2.00656 2.10733 2.10865 2.08054 2.09397 2.11490 2.09346 2.07483 2.07034 2.11219 2.10066 2.08247 2.10628 2.09444 2.07566 2.11044 2.09709 2.14904 2.02943 2.10471 2.08678 2.08464 2.11176 0.90753 3.07740 -0.69156 1.46355 -2.74098 -0.70891 -2.74961 1.32831 -2.75200 1.49049 -0.71478 -3.03482 1.19789 -0.91504 -1.02183 -3.07231 1.09796 -0.00307 3.13992 0.00255 -3.13939 0.28052 2.37044 -1.81652 2.25453 -1.93874 0.15749 -1.80140 0.28852 2.38474 0.80934 -2.34290 -1.09253 2.03841 3.00505 -0.14719 -2.98289 1.19016 -0.90974 -1.04385 3.12921 1.02930 1.16297 -0.94717 -3.04707 0.24297 -1.90974 2.21891 -1.83204 2.29844 0.14389 2.34535 0.19264 -1.96190 -0.03378 3.10144 2.03306 -1.11490 -2.07421 1.06102 3.13283 -0.01961 0.00124 3.13198 -3.13001 0.01011 0.00120 3.14132 -3.13779 -0.00253 0.01013 -3.13779 3.14123 0.00078 -0.00654 3.13620 -0.00169 3.13962 -3.13228 0.00904 -0.00498 3.13616 -3.14019 0.00094 -0.00217 3.14010 3.13830 -0.00262 -0.00023 -3.14146 -3.14155 0.00041 3.13822 -0.00401 -0.00291 3.13804 -3.13471 0.00752 0.00621 -3.13474 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 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-0.00000 0.00003 0.00006 0.00004 0.00003 0.00006 0.00004 0.00003 0.00006 0.00004 0.00008 0.00009 0.00008 0.00009 0.00007 0.00008 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00003 -0.00002 -0.00003 -0.00005 -0.00004 -0.00003 -0.00004 -0.00003 0.00019 0.00016 0.00021 0.00018 0.00021 0.00018 0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00004 -0.00004 -0.00001 -0.00001 0.00004 0.00004 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00002 -0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00001 -0.00001 -0.00001 3.32814 2.75083 2.69119 2.82924 2.74270 2.53243 2.51923 2.95096 2.88268 2.90380 2.93853 2.06054 2.05661 2.87494 2.06533 2.64744 2.63882 2.06356 2.06274 2.06329 2.63497 2.64152 2.06335 2.06148 2.07327 2.62203 2.04777 2.04887 2.63373 2.04361 2.63084 2.05173 2.63802 2.04812 2.62782 2.04591 2.62981 2.04560 2.05308 1.79149 1.80599 1.86105 2.04734 2.05182 1.75150 1.86584 1.97441 1.95403 1.91373 1.99035 1.81658 1.92473 1.94977 1.94665 1.94185 1.88480 1.82136 1.97289 1.83922 1.97660 1.94383 1.90466 2.08961 2.15142 2.04211 1.93246 1.95976 1.90384 1.88628 1.88590 1.89380 2.12484 2.08545 2.07288 1.87883 1.89402 1.97951 1.89726 1.91325 1.89940 2.08378 2.08733 2.11203 2.16928 2.00657 2.10733 2.10866 2.08054 2.09397 2.11490 2.09347 2.07482 2.07033 2.11218 2.10067 2.08247 2.10628 2.09444 2.07566 2.11043 2.09709 2.14903 2.02944 2.10471 2.08679 2.08464 2.11176 0.90754 3.07740 -0.69156 1.46357 -2.74098 -0.70894 -2.74965 1.32829 -2.75200 1.49048 -0.71477 -3.03478 1.19793 -0.91500 -1.02182 -3.07229 1.09796 -0.00306 3.13992 0.00256 -3.13940 0.28055 2.37050 -1.81648 2.25456 -1.93868 0.15753 -1.80137 0.28858 2.38478 0.80943 -2.34281 -1.09244 2.03850 3.00513 -0.14712 -2.98290 1.19016 -0.90975 -1.04385 3.12920 1.02930 1.16297 -0.94716 -3.04707 0.24295 -1.90977 2.21888 -1.83208 2.29839 0.14385 2.34532 0.19260 -1.96193 -0.03359 3.10160 2.03327 -1.11472 -2.07400 1.06119 3.13285 -0.01960 0.00125 3.13198 -3.13003 0.01009 0.00118 3.14131 -3.13782 -0.00257 0.01013 -3.13781 3.14128 0.00083 -0.00653 3.13621 -0.00169 3.13962 -3.13227 0.00904 -0.00498 3.13615 -3.14019 0.00094 -0.00217 3.14010 3.13829 -0.00262 -0.00025 -3.14146 -3.14156 0.00041 3.13823 -0.00400 -0.00290 3.13805 -3.13472 0.00752 0.00620 -3.13475 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000006 0.000001 0.000911 0.000143 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.479211e-10 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 1.7612 1.4557 1.4241 1.4972 1.4514 1.3401 1.3331 1.5616 1.5254 1.5366 1.555 1.0904 1.0883 1.5213 1.0929 1.401 1.3964 1.092 1.0916 1.0918 1.3944 1.3978 1.0919 1.0909 1.0971 1.3875 1.0836 1.0842 1.3937 1.0814 1.3922 1.0857 1.396 1.0838 1.3906 1.0826 1.3916 1.0825 1.0864 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 102.6453 103.4768 106.6309 117.3045 117.5603 100.3535 106.9051 113.1254 111.9577 109.6482 114.0389 104.0828 110.2784 111.7139 111.5339 111.26 107.9919 104.3558 113.038 105.38 113.2504 111.373 109.1296 119.7263 123.2667 117.0044 110.7219 112.2852 109.0816 108.0765 108.0545 108.5075 121.7449 119.4866 118.7676 107.6496 108.5189 113.4179 108.7055 109.6212 108.827 119.3918 119.5947 121.0105 124.291 114.9677 120.7413 120.8169 119.2062 119.9759 121.1746 119.9466 118.8788 118.6215 121.0194 120.3592 119.3165 120.681 120.0025 118.9264 120.9192 120.1544 123.1308 116.278 120.5912 119.5639 119.441 120.995 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 51.9974 176.3223 -39.6233 83.8553 -157.0463 -40.6175 -157.5411 76.1068 -157.6779 85.3985 -40.9536 -173.8822 68.6339 -52.4277 -58.5463 -176.0302 62.9082 -0.1757 179.9042 0.1459 -179.8739 16.0725 135.8161 -104.0792 129.175 -111.0814 9.0233 -103.2126 16.5309 136.6356 46.3719 -134.2384 -62.5973 116.7924 172.1767 -8.4336 -170.907 68.1913 -52.1245 -59.8081 179.2902 58.9744 66.6331 -54.2686 -174.5844 13.9212 -109.4198 127.134 -104.9683 131.6906 8.2444 134.3787 11.0376 -112.4086 -1.9356 177.6995 116.4859 -63.879 -118.8434 60.7917 179.4982 -1.1237 0.0709 179.449 -179.3364 0.5794 0.0687 179.9845 -179.7819 -0.1448 0.5805 -179.7824 179.9795 0.0448 -0.3745 179.6908 -0.0971 179.8869 -179.4662 0.5179 -0.285 179.6885 -179.9194 0.0541 -0.1241 179.9147 179.8112 -0.15 -0.0132 -179.9925 -179.9973 0.0233 179.8068 -0.23 -0.1669 179.7963 -179.6058 0.4309 0.3557 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0418652095 0 0 0 0 0 0 0 0 0 0 0 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4.600119 4.822953 3.558089 3.976002 4.574242 0.000000 9.841332 5.051101 3.996589 2.048907 2.808490 3.907497 5.200326 2.161769 2.563515 6.134288 4.294023 3.382888 1.084214 6.705429 6.807348 3.799361 7.790289 7.881645 3.242872 8.310632 4.020419 4.117398 5.885088 2.326280 2.359830 3.639831 3.799833 5.331954 4.430147 4.293252 0.000000 4.878728 2.430656 2.677583 6.795650 3.918980 3.845242 2.744873 4.569155 5.094361 2.141339 3.354721 4.203856 5.931556 1.081431 3.382085 5.359515 2.148959 3.871147 6.535999 3.384826 4.795213 4.092225 3.477852 5.948307 5.540597 5.002530 4.058765 2.926978 4.109293 3.281054 6.516659 0.000000 4.868384 4.109304 4.649864 7.087854 4.472610 3.019907 2.715868 5.092720 5.519849 2.155911 6.063884 4.929788 6.246259 3.390482 1.085729 5.969188 3.866935 2.139385 6.949911 3.377819 3.318630 2.614141 2.755092 5.651796 6.507876 5.484483 6.655960 6.356377 6.517878 4.296850 6.712229 4.283387 0.000000 6.810044 6.042918 4.861060 3.369066 4.685717 5.137885 5.842955 3.399420 5.956253 5.502507 5.527288 2.156336 3.799359 5.413813 5.817016 1.083817 5.640651 6.037189 2.157034 5.940945 5.998282 4.504503 6.889931 6.229164 6.083374 6.808828 5.009638 5.875166 6.482193 2.504336 4.881843 5.543655 6.233580 0.000000 2.863258 4.836107 4.958857 8.190929 6.005651 5.687602 4.703424 6.271150 7.365522 3.407195 5.653451 5.420191 7.614136 2.157409 3.863873 6.197279 1.082649 3.399123 7.562243 2.147432 6.660440 5.520932 5.332112 8.110994 7.836795 7.381957 6.137708 5.110926 6.519833 4.350290 8.398796 2.486468 4.949535 5.935648 0.000000 2.864146 5.856875 6.245716 8.436024 6.376808 5.159800 4.680167 6.661499 7.659766 3.413718 7.579008 6.003574 7.860764 3.872179 2.158380 6.736682 3.399830 1.082482 7.926524 2.149851 5.682304 4.531628 4.882140 7.889204 8.542784 7.708898 8.092122 7.611640 8.248173 5.163583 8.548548 4.953608 2.472848 6.592559 4.288534 0.000000 9.234604 7.306749 5.981100 2.059129 5.355071 6.113340 7.219332 3.829817 6.129810 7.316044 6.396323 3.386266 3.255802 7.463189 7.673114 2.161661 7.937551 8.141507 1.086441 8.255653 6.691283 5.615521 8.196194 6.127094 6.005613 7.175407 5.612964 7.016744 7.119371 4.300553 4.103238 7.468290 7.843989 2.496659 8.296689 8.641490 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5109378 0.1821164 0.1533803 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 565 565 565 565 565 MxSgAt= 37 MxSgA2= 37. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1638.2842048447 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 -0.0415686320 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1640.1266667064 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 -0.0417547135 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1639.8656020717 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 -0.0417187460 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1640.2396045990 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 -0.0417371576 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1640.5830371756 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 -0.0417554402 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1640.9998503983 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 -0.0417789904 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1641.4914748616 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 -0.0418083785 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1642.1815514902 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 -0.0418497220 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1643.2802867027 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 -0.0419140048 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1643.6577933050 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 -0.0419309465 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1643.9237036932 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 -0.0419431312 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1643.8576011493 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 -0.0419379893 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1643.8322338173 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 -0.0419358876 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= 1.08D-06 NBF= 550 NBsUse= 548 1.00D-06 EigRej= 9.92D-07 NBFU= 548 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 565 565 565 565 565 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1264.58650099954 -1264.79393633241 -0.207435332863 -1265.05073090984 -0.256794577429 -1265.06279037606 -0.012059466223 -1265.07061998512 -0.007829609061 -1265.07123469071 -0.000614705591 -1265.07129045501 -0.000055764296 -1265.07129194700 -0.000001491992 -1265.07129256858 -0.000000621576 -1265.07129261184 -0.000000043263 -1265.07129261640 -0.000000004562 -1265.07129261677 -0.000000000370 -1265.07129261679 -0.000000000025 -1265.07129261659 0.000000000201 -1265.07129261667 -0.000000000075 -1265.07129262 15 1.261036169470e+03 -6.266162564832e+03 2.089708388280e+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. -1.75712421e-01 -5.24309258e-01 -2.05314015e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 17 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.014090699 -0.000576705 -0.004105702 0.008336006 -0.018470639 -0.006291155 -0.002487290 0.011928556 -0.009742627 0.007567120 0.009168766 0.004782295 0.002193405 0.004996192 0.006136572 -0.001988806 0.001465664 0.007867333 -0.006653382 -0.004471157 0.008662834 -0.000479959 -0.000737412 -0.000090148 0.005814964 -0.001382475 0.001908045 0.000340257 -0.001328078 0.000015350 0.004091133 0.001407153 -0.007249241 -0.004420616 -0.003445635 -0.001906890 0.007111162 -0.005673007 0.003355483 0.003524699 0.000687160 -0.003953495 0.001049573 -0.000108685 0.005424671 -0.004278368 0.000927379 -0.002571853 -0.000172074 0.000228168 -0.005566538 -0.003148108 -0.000479499 0.004379063 -0.006385895 0.006686051 -0.002733043 0.005985315 0.000343598 0.001886399 0.000580913 -0.000386558 -0.000107180 -0.000088396 -0.000237295 -0.000955723 0.000656681 -0.000069738 -0.000671164 -0.000460242 0.000744736 0.001157466 0.000066598 0.000689105 -0.001024993 -0.001235893 -0.001582919 -0.000778367 -0.000151900 0.001798658 0.000485365 -0.001233310 -0.001474387 -0.000422035 0.000734933 -0.001721960 0.001700093 0.000156427 -0.000901621 -0.000002821 0.000286436 -0.000222522 0.000201846 0.002008776 0.000236234 0.000692069 0.000570223 0.000018752 0.000984833 -0.001428254 0.000487922 -0.000722593 -0.000752678 -0.000016948 -0.000888662 -0.001182501 -0.000094557 0.000339464 -0.000436248 0.001567703 -0.000194951 0.018470639 0.004145959 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1265.07436493505 -1265.07436716005 -0.000002224998 -1265.07436715383 0.000000006218 -1265.07436718745 -0.000000033614 -1265.07436718842 -0.000000000972 -1265.07436718865 -0.000000000226 -1265.07436718875 -0.000000000105 -1265.07436718894 -0.000000000183 -1265.07436718876 0.000000000175 -1265.07436719 9 1.260491953695e+03 -6.252676107386e+03 2.083319488573e+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) PT131839.400S Thu Nov 25 11:40:27 2021 -2.32704284e-01 -5.72444269e-01 -2.62173576e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1265.0743672 3.645E-9 1.705E-6 -1.5880186,-6.6063846,8.1944032,-7.9361191,-2.4713323,-6.2607431 C01 [X(C16H17Cl1N2O1)] 0.4747334 -0.360808 0.3082604 0.000000984 -0.000001208 0.000001237 0.000000118 -0.000003175 0.000003410 -0.000000582 0.000004551 -0.000003553 -0.000000855 -0.000000995 -0.000000355 -0.000001019 -0.000002403 0.000002184 0.000001210 -0.000001210 0.000000085 0.000009098 0.000002799 -0.000005261 0.000000330 -0.000000402 -0.000000036 -0.000002022 0.000000957 -0.000001011 -0.000004471 -0.000000295 0.000003053 -0.000001159 -0.000000923 0.000000052 0.000000698 -0.000001999 0.000001022 0.000001020 0.000003382 0.000000026 0.000000385 -0.000001272 -0.000001118 0.000001022 -0.000000199 0.000000150 -0.000003250 0.000000059 -0.000000721 0.000002122 -0.000000565 0.000000373 0.000000774 -0.000000960 0.000000191 0.000001344 0.000001703 0.000000293 -0.000004826 -0.000000848 0.000000285 0.000000201 0.000001078 0.000000953 -0.000000379 -0.000000031 0.000000214 0.000000885 -0.000000183 -0.000000791 0.000000476 0.000000970 -0.000000080 0.000001077 0.000000646 -0.000000952 0.000001113 0.000000473 -0.000001034 -0.000000622 0.000000931 -0.000000209 -0.000000585 0.000000779 -0.000000972 0.000000328 0.000000296 -0.000000301 -0.000000888 -0.000000151 -0.000000012 -0.000000297 -0.000000192 -0.000000126 -0.000000413 0.000000182 0.000000193 0.000000421 -0.000000043 0.000000506 -0.000001110 -0.000000751 0.000000578 -0.000000390 -0.000000339 0.000000220 0.000000571 -0.000000801 0.000001374 -0.000001309 0.000000140 0.000000131 271.63699999999983 AuxInfo=1/0/N:9,11,16,12,14,15,17,18,19,6,13,10,8,20,7,5,1,4,3,2/E:(5,6)(7,8)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,18.2/rA:37ClONN2CCCC3CC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;s3;s5;s2s6;s5;s5;s7;s3;s8;s4s8;s10;s10;s12;s14;s15;s4s16;s1s17s18;s6;s6;s7;s9;s9;s9;s11;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-DUBNIO PAULAPLA Optimization pyrisoxazole_RS CONF17 gas EM64L-G16RevC.01 105 C1[X(C16H17ClN2O)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 271.63699999999983 AuxInfo=1/0/N:9,11,16,12,14,15,17,18,19,6,13,10,8,20,7,5,1,4,3,2/E:(5,6)(7,8)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,18.2/rA:37ClONN2CCCC3CC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;s3;s5;s2s6;s5;s5;s7;s3;s8;s4s8;s10;s10;s12;s14;s15;s4s16;s1s17s18;s6;s6;s7;s9;s9;s9;s11;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization pyrisoxazole_RS CONF17 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 35 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/paulapla/almacen/ADAMA/censo_results/pyrisoxazole_RS/gas/CONF17/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 1.7612 1.4557 1.4241 1.4972 1.4514 1.3401 1.3331 1.5616 1.5254 1.5366 1.555 1.0904 1.0883 1.5213 1.0929 1.401 1.3964 1.092 1.0916 1.0918 1.3944 1.3978 1.0919 1.0909 1.0971 1.3875 1.0836 1.0842 1.3937 1.0814 1.3922 1.0857 1.396 1.0838 1.3906 1.0826 1.3916 1.0825 1.0864 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 18 102.6453 103.4768 106.6309 117.3045 117.5603 100.3535 106.9051 113.1254 111.9577 109.6482 114.0389 104.0828 110.2784 111.7139 111.5339 111.26 107.9919 104.3558 113.038 105.38 113.2504 111.373 109.1296 119.7263 123.2667 117.0044 110.7219 112.2852 109.0816 108.0765 108.0545 108.5075 121.7449 119.4866 118.7676 107.6496 108.5189 113.4179 108.7055 109.6212 108.827 119.3918 119.5947 121.0105 124.291 114.9677 120.7413 120.8169 119.2062 119.9759 121.1746 119.9466 118.8788 118.6215 121.0194 120.3592 119.3165 120.681 120.0025 118.9264 120.9192 120.1544 123.1308 116.278 120.5912 119.5639 119.441 120.995 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 51.9974 176.3223 -39.6233 83.8553 -157.0463 -40.6175 -157.5411 76.1068 -157.6779 85.3985 -40.9536 -173.8822 68.6339 -52.4277 -58.5463 -176.0302 62.9082 -0.1757 179.9042 0.1459 -179.8739 16.0725 135.8161 -104.0792 129.175 -111.0814 9.0233 -103.2126 16.5309 136.6356 46.3719 -134.2384 -62.5973 116.7924 172.1767 -8.4336 -170.907 68.1913 -52.1245 -59.8081 179.2902 58.9744 66.6331 -54.2686 -174.5844 13.9212 -109.4198 127.134 -104.9683 131.6906 8.2444 134.3787 11.0376 -112.4086 -1.9356 177.6995 116.4859 -63.879 -118.8434 60.7917 179.4982 -1.1237 0.0709 179.449 -179.3364 0.5794 0.0687 179.9845 -179.7819 -0.1448 0.5805 -179.7824 179.9795 0.0448 -0.3745 179.6908 -0.0971 179.8869 -179.4662 0.5179 -0.285 179.6885 -179.9194 0.0541 -0.1241 179.9147 179.8112 -0.15 -0.0132 -179.9925 -179.9973 0.0233 179.8068 -0.23 -0.1669 179.7963 -179.6058 0.4309 0.3557 -179.6075 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00036 0.00217 0.00336 0.00485 0.00698 0.01466 0.01532 0.01615 0.01725 0.01738 0.01770 0.02022 0.02053 0.02237 0.02433 0.02554 0.02600 0.02751 0.02834 0.02919 0.02994 0.03011 0.03468 0.03843 0.04011 0.04090 0.04427 0.04434 0.04643 0.04814 0.05587 0.06016 0.06068 0.06152 0.06837 0.07262 0.07623 0.08722 0.11021 0.11184 0.11300 0.11561 0.11883 0.12002 0.12086 0.12603 0.12906 0.13004 0.13355 0.13613 0.14417 0.15145 0.15448 0.15878 0.17169 0.17540 0.18167 0.18629 0.19174 0.19487 0.19693 0.20571 0.20891 0.21909 0.22265 0.23617 0.24189 0.24788 0.25400 0.26384 0.26960 0.28495 0.29155 0.29775 0.30318 0.31895 0.32256 0.32771 0.33453 0.33604 0.33748 0.33765 0.34023 0.34425 0.34494 0.34537 0.34889 0.35198 0.35679 0.35935 0.35973 0.36123 0.36280 0.36666 0.36979 0.41061 0.42069 0.42510 0.43385 0.46366 0.46390 0.46548 0.49867 0.50554 0.54401 Angle between quadratic step and forces= 74.50 degrees. 1 2 0.00018090 0.00000001 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 3.32814 2.75081 2.69119 2.82924 2.74270 2.53244 2.51923 2.95097 2.88267 2.90381 2.93854 2.06054 2.05661 2.87492 2.06533 2.64744 2.63881 2.06355 2.06274 2.06329 2.63497 2.64152 2.06335 2.06148 2.07328 2.62203 2.04777 2.04887 2.63373 2.04361 2.63083 2.05173 2.63802 2.04812 2.62781 2.04591 2.62981 2.04560 2.05308 1.79150 1.80601 1.86106 2.04735 2.05182 1.75150 1.86585 1.97441 1.95403 1.91372 1.99035 1.81659 1.92472 1.94978 1.94663 1.94185 1.88481 1.82135 1.97289 1.83923 1.97659 1.94382 1.90467 2.08962 2.15141 2.04211 1.93246 1.95975 1.90383 1.88629 1.88591 1.89381 2.12485 2.08543 2.07289 1.87884 1.89401 1.97951 1.89727 1.91325 1.89939 2.08378 2.08732 2.11203 2.16929 2.00656 2.10733 2.10865 2.08054 2.09397 2.11490 2.09346 2.07483 2.07034 2.11219 2.10066 2.08247 2.10628 2.09444 2.07566 2.11044 2.09709 2.14904 2.02943 2.10471 2.08678 2.08464 2.11176 0.90753 3.07740 -0.69156 1.46355 -2.74098 -0.70891 -2.74961 1.32831 -2.75200 1.49049 -0.71478 -3.03482 1.19789 -0.91504 -1.02183 -3.07231 1.09796 -0.00307 3.13992 0.00255 -3.13939 0.28052 2.37044 -1.81652 2.25453 -1.93874 0.15749 -1.80140 0.28852 2.38474 0.80934 -2.34290 -1.09253 2.03841 3.00505 -0.14719 -2.98289 1.19016 -0.90974 -1.04385 3.12921 1.02930 1.16297 -0.94717 -3.04707 0.24297 -1.90974 2.21891 -1.83204 2.29844 0.14389 2.34535 0.19264 -1.96190 -0.03378 3.10144 2.03306 -1.11490 -2.07421 1.06102 3.13283 -0.01961 0.00124 3.13198 -3.13001 0.01011 0.00120 3.14132 -3.13779 -0.00253 0.01013 -3.13779 3.14123 0.00078 -0.00654 3.13620 -0.00169 3.13962 -3.13228 0.00904 -0.00498 3.13616 -3.14019 0.00094 -0.00217 3.14010 3.13830 -0.00262 -0.00023 -3.14146 -3.14155 0.00041 3.13822 -0.00401 -0.00291 3.13804 -3.13471 0.00752 0.00621 -3.13474 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00002 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00003 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -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 0.00000 0.00000 0.00000 -0.00000 -0.00002 -0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00001 0.00003 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00001 -0.00002 0.00003 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00002 -0.00000 0.00002 0.00003 0.00001 -0.00006 -0.00007 -0.00005 -0.00003 -0.00004 -0.00002 0.00007 0.00007 0.00006 0.00003 0.00003 0.00003 0.00001 0.00001 0.00001 0.00000 0.00007 0.00010 0.00009 0.00006 0.00009 0.00008 0.00007 0.00010 0.00009 0.00009 0.00012 0.00009 0.00013 0.00008 0.00011 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00002 -0.00001 -0.00001 -0.00006 -0.00007 -0.00006 -0.00008 -0.00009 -0.00008 -0.00008 -0.00009 -0.00008 0.00023 0.00019 0.00025 0.00021 0.00024 0.00021 0.00004 0.00003 0.00000 -0.00001 -0.00005 -0.00005 -0.00001 -0.00002 -0.00004 -0.00005 -0.00001 -0.00002 0.00005 0.00005 0.00001 0.00002 0.00001 0.00001 0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00002 -0.00001 -0.00001 -0.00000 0.00001 0.00001 0.00001 0.00002 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00002 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00003 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -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 0.00000 0.00000 0.00000 -0.00000 -0.00002 -0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00001 0.00003 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00001 -0.00002 0.00003 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00002 -0.00000 0.00002 0.00003 0.00001 -0.00006 -0.00007 -0.00005 -0.00003 -0.00004 -0.00002 0.00007 0.00007 0.00006 0.00003 0.00003 0.00003 0.00001 0.00001 0.00001 0.00000 0.00007 0.00010 0.00009 0.00006 0.00009 0.00008 0.00007 0.00010 0.00009 0.00009 0.00012 0.00009 0.00013 0.00008 0.00011 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00002 -0.00001 -0.00001 -0.00006 -0.00007 -0.00006 -0.00008 -0.00009 -0.00008 -0.00008 -0.00009 -0.00008 0.00023 0.00019 0.00025 0.00021 0.00024 0.00021 0.00004 0.00003 0.00000 -0.00001 -0.00005 -0.00005 -0.00001 -0.00002 -0.00004 -0.00005 -0.00001 -0.00002 0.00005 0.00005 0.00001 0.00002 0.00001 0.00001 0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00002 -0.00001 -0.00001 -0.00000 0.00001 0.00001 0.00001 0.00002 -0.00000 -0.00001 -0.00001 -0.00001 3.32813 2.75083 2.69118 2.82925 2.74270 2.53243 2.51923 2.95096 2.88267 2.90380 2.93854 2.06054 2.05661 2.87495 2.06533 2.64744 2.63882 2.06356 2.06274 2.06329 2.63497 2.64152 2.06335 2.06148 2.07328 2.62203 2.04777 2.04887 2.63373 2.04361 2.63083 2.05173 2.63802 2.04812 2.62782 2.04591 2.62981 2.04560 2.05308 1.79150 1.80599 1.86105 2.04734 2.05182 1.75149 1.86583 1.97441 1.95404 1.91373 1.99035 1.81658 1.92473 1.94977 1.94666 1.94185 1.88480 1.82137 1.97289 1.83922 1.97659 1.94383 1.90466 2.08961 2.15142 2.04211 1.93246 1.95975 1.90384 1.88629 1.88591 1.89380 2.12483 2.08546 2.07288 1.87884 1.89402 1.97951 1.89727 1.91325 1.89939 2.08378 2.08733 2.11202 2.16928 2.00657 2.10733 2.10866 2.08054 2.09397 2.11490 2.09347 2.07482 2.07033 2.11218 2.10067 2.08247 2.10628 2.09444 2.07566 2.11043 2.09709 2.14904 2.02944 2.10471 2.08679 2.08465 2.11175 0.90754 3.07740 -0.69154 1.46358 -2.74096 -0.70897 -2.74968 1.32826 -2.75203 1.49045 -0.71480 -3.03475 1.19796 -0.91497 -1.02180 -3.07227 1.09798 -0.00306 3.13993 0.00255 -3.13939 0.28059 2.37054 -1.81643 2.25459 -1.93864 0.15757 -1.80133 0.28862 2.38483 0.80943 -2.34278 -1.09244 2.03854 3.00513 -0.14708 -2.98292 1.19013 -0.90977 -1.04388 3.12917 1.02927 1.16295 -0.94718 -3.04708 0.24291 -1.90981 2.21885 -1.83212 2.29835 0.14382 2.34527 0.19255 -1.96198 -0.03355 3.10163 2.03331 -1.11469 -2.07396 1.06122 3.13287 -0.01959 0.00124 3.13197 -3.13006 0.01006 0.00119 3.14131 -3.13783 -0.00258 0.01012 -3.13781 3.14128 0.00083 -0.00652 3.13621 -0.00169 3.13962 -3.13226 0.00905 -0.00498 3.13615 -3.14018 0.00095 -0.00217 3.14010 3.13829 -0.00262 -0.00025 -3.14147 -3.14156 0.00040 3.13823 -0.00400 -0.00290 3.13805 -3.13472 0.00751 0.00620 -3.13476 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000006 0.000001 0.001120 0.000181 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.146211e-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 1.7612 1.4557 1.4241 1.4972 1.4514 1.3401 1.3331 1.5616 1.5254 1.5366 1.555 1.0904 1.0883 1.5213 1.0929 1.401 1.3964 1.092 1.0916 1.0918 1.3944 1.3978 1.0919 1.0909 1.0971 1.3875 1.0836 1.0842 1.3937 1.0814 1.3922 1.0857 1.396 1.0838 1.3906 1.0826 1.3916 1.0825 1.0864 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 102.6453 103.4768 106.6309 117.3045 117.5603 100.3535 106.9051 113.1254 111.9577 109.6482 114.0389 104.0828 110.2784 111.7139 111.5339 111.26 107.9919 104.3558 113.038 105.38 113.2504 111.373 109.1296 119.7263 123.2667 117.0044 110.7219 112.2852 109.0816 108.0765 108.0545 108.5075 121.7449 119.4866 118.7676 107.6496 108.5189 113.4179 108.7055 109.6212 108.827 119.3918 119.5947 121.0105 124.291 114.9677 120.7413 120.8169 119.2062 119.9759 121.1746 119.9466 118.8788 118.6215 121.0194 120.3592 119.3165 120.681 120.0025 118.9264 120.9192 120.1544 123.1308 116.278 120.5912 119.5639 119.441 120.995 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 51.9974 176.3223 -39.6233 83.8553 -157.0463 -40.6175 -157.5411 76.1068 -157.6779 85.3985 -40.9536 -173.8822 68.6339 -52.4277 -58.5463 -176.0302 62.9082 -0.1757 179.9042 0.1459 -179.8739 16.0725 135.8161 -104.0792 129.175 -111.0814 9.0233 -103.2126 16.5309 136.6356 46.3719 -134.2384 -62.5973 116.7924 172.1767 -8.4336 -170.907 68.1913 -52.1245 -59.8081 179.2902 58.9744 66.6331 -54.2686 -174.5844 13.9212 -109.4198 127.134 -104.9683 131.6906 8.2444 134.3787 11.0376 -112.4086 -1.9356 177.6995 116.4859 -63.879 -118.8434 60.7917 179.4982 -1.1237 0.0709 179.449 -179.3364 0.5794 0.0687 179.9845 -179.7819 -0.1448 0.5805 -179.7824 179.9795 0.0448 -0.3745 179.6908 -0.0971 179.8869 -179.4662 0.5179 -0.285 179.6885 -179.9194 0.0541 -0.1241 179.9147 179.8112 -0.15 -0.0132 -179.9925 -179.9973 0.0233 179.8068 -0.23 -0.1669 179.7963 -179.6058 0.4309 0.3557 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1643.8322338173 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 -0.0419358876 0.000000 6.775501 0.000000 6.984793 1.455668 0.000000 9.416628 6.014866 4.734682 0.000000 7.605406 2.318685 1.497170 3.821778 0.000000 6.824338 2.354638 2.349558 4.775754 1.561585 0.000000 6.071205 1.424119 2.248272 6.028918 2.457300 1.555010 0.000000 7.718217 3.626464 2.428318 2.419589 1.525445 2.558706 3.643394 0.000000 9.040743 2.998904 2.531765 4.267351 1.536628 2.532482 3.376688 2.568644 0.000000 4.550122 2.457304 3.003115 6.523472 3.476317 2.569099 1.521343 4.236636 4.700035 0.000000 8.012698 2.331265 1.451373 5.114080 2.518243 3.695874 3.533617 3.207085 2.925853 4.288242 0.000000 6.728757 4.055943 2.859857 2.791096 2.531615 3.133436 3.930678 1.400965 3.864269 3.998955 3.720621 0.000000 8.994001 4.829191 3.630999 1.340108 2.571735 3.640440 4.897163 1.396399 2.932937 5.597390 4.080914 2.385202 0.000000 4.025114 2.815370 3.152009 6.887742 4.086420 3.631595 2.547733 4.670964 5.377337 1.394366 4.141468 4.182020 6.066488 0.000000 4.020392 3.746913 4.241991 7.046564 4.387418 3.156205 2.522281 4.960032 5.601713 1.397831 5.604628 4.600833 6.236027 2.402959 0.000000 7.272229 5.432024 4.182223 2.400048 3.804639 4.414574 5.290855 2.407473 4.971653 5.225552 4.841401 1.387519 2.716205 5.306863 5.656663 0.000000 2.729863 4.208647 4.436723 7.690877 5.319596 4.799217 3.829433 5.670013 6.690968 2.424422 5.360503 4.902937 7.040368 1.393711 2.781248 5.794494 0.000000 2.729061 4.887215 5.275421 7.838415 5.558459 4.450205 3.814299 5.915799 6.875545 2.430389 6.567150 5.272061 7.191476 2.789721 1.392175 6.123942 2.421456 0.000000 8.638864 6.239624 4.926786 1.333118 4.269173 5.061450 6.167550 2.743791 5.087509 6.348051 5.405981 2.393667 2.286105 6.550651 6.781724 1.395978 7.141935 7.360652 0.000000 1.761177 5.056320 5.338669 8.122584 5.936606 5.118698 4.310074 6.211983 7.332047 2.788960 6.448334 5.391937 7.539784 2.402920 2.397703 6.175031 1.390579 1.391634 7.516528 0.000000 7.636505 2.997247 3.202107 5.183049 2.192663 1.090389 2.202663 3.223091 2.516991 3.376473 4.395209 4.019113 4.008513 4.565633 3.750820 5.209304 5.729434 5.100674 5.661034 5.937464 0.000000 6.297238 3.192497 2.983881 4.554278 2.209184 1.088310 2.197671 2.573464 3.376239 2.589015 4.388794 2.763641 3.641020 3.659104 2.790399 3.892418 4.592347 3.933817 4.629376 4.691142 1.762514 0.000000 6.506288 2.012014 3.164812 6.909187 3.261202 2.202560 1.092924 4.567819 3.819102 2.144466 4.290592 4.972034 5.723659 3.237597 2.812968 6.322568 4.431660 4.129893 7.140494 4.775354 2.358072 2.892117 0.000000 9.533242 3.862796 3.467170 4.180443 2.177408 2.772786 3.920666 2.886057 1.091986 5.234964 3.995166 4.234096 2.913854 6.088268 5.921361 5.205187 7.355753 7.218783 5.136312 7.837411 2.403456 3.457173 4.243792 0.000000 9.711339 3.606241 2.885648 4.103467 2.196555 3.504621 4.253695 2.816476 1.091555 5.497248 2.760567 4.119703 2.867469 5.978914 6.496894 5.073530 7.276720 7.712790 5.020684 8.038703 3.596802 4.270499 4.764868 1.767378 0.000000 9.118704 2.650815 2.715547 5.350034 2.156461 2.741002 3.157814 3.491825 1.091846 4.621953 3.031294 4.666665 4.012971 5.325342 5.578900 5.879860 6.698418 6.904103 6.118135 7.371121 2.579101 3.765204 3.336767 1.767367 1.772076 0.000000 8.451693 3.278678 2.063887 4.392721 2.739494 4.149316 4.303175 2.906131 3.132032 4.971352 1.091876 3.397308 3.527587 4.794172 6.207917 4.290287 5.902501 7.109486 4.688451 6.962157 4.861343 4.690005 5.152116 4.100510 2.691944 3.549675 0.000000 7.690202 2.620693 2.074193 5.957068 3.429126 4.392492 3.892041 4.060494 3.970195 4.367585 1.090888 4.283162 5.023968 3.893384 5.742030 5.355622 4.997016 6.552872 6.074783 6.224077 5.174427 5.023002 4.623737 5.045181 3.835804 3.943151 1.773759 0.000000 8.861972 2.560285 2.139131 5.618187 2.861808 4.005559 3.849874 3.797067 2.687436 4.870915 1.097130 4.575738 4.482421 4.885711 6.177893 5.709731 6.181306 7.254659 6.118695 7.240556 4.468963 4.872100 4.381591 3.764046 2.407411 2.523973 1.788972 1.779383 0.000000 5.715840 3.597382 2.608544 3.874693 2.719646 2.994247 3.393214 2.153242 4.220438 3.141896 3.631791 1.083632 3.374330 3.169012 3.785238 2.156089 3.821563 4.355134 3.387606 4.355372 4.023259 2.600193 4.467666 4.718883 4.600119 4.822953 3.558089 3.976002 4.574242 0.000000 9.841332 5.051101 3.996589 2.048907 2.808490 3.907497 5.200326 2.161769 2.563515 6.134288 4.294023 3.382888 1.084214 6.705429 6.807348 3.799361 7.790289 7.881645 3.242872 8.310632 4.020419 4.117398 5.885088 2.326280 2.359830 3.639831 3.799833 5.331954 4.430147 4.293252 0.000000 4.878728 2.430656 2.677583 6.795650 3.918980 3.845242 2.744873 4.569155 5.094361 2.141339 3.354721 4.203856 5.931556 1.081431 3.382085 5.359515 2.148959 3.871147 6.535999 3.384826 4.795213 4.092225 3.477852 5.948307 5.540597 5.002530 4.058765 2.926978 4.109293 3.281054 6.516659 0.000000 4.868384 4.109304 4.649864 7.087854 4.472610 3.019907 2.715868 5.092720 5.519849 2.155911 6.063884 4.929788 6.246259 3.390482 1.085729 5.969188 3.866935 2.139385 6.949911 3.377819 3.318630 2.614141 2.755092 5.651796 6.507876 5.484483 6.655960 6.356377 6.517878 4.296850 6.712229 4.283387 0.000000 6.810044 6.042918 4.861060 3.369066 4.685717 5.137885 5.842955 3.399420 5.956253 5.502507 5.527288 2.156336 3.799359 5.413813 5.817016 1.083817 5.640651 6.037189 2.157034 5.940945 5.998282 4.504503 6.889931 6.229164 6.083374 6.808828 5.009638 5.875166 6.482193 2.504336 4.881843 5.543655 6.233580 0.000000 2.863258 4.836107 4.958857 8.190929 6.005651 5.687602 4.703424 6.271150 7.365522 3.407195 5.653451 5.420191 7.614136 2.157409 3.863873 6.197279 1.082649 3.399123 7.562243 2.147432 6.660440 5.520932 5.332112 8.110994 7.836795 7.381957 6.137708 5.110926 6.519833 4.350290 8.398796 2.486468 4.949535 5.935648 0.000000 2.864146 5.856875 6.245716 8.436024 6.376808 5.159800 4.680167 6.661499 7.659766 3.413718 7.579008 6.003574 7.860764 3.872179 2.158380 6.736682 3.399830 1.082482 7.926524 2.149851 5.682304 4.531628 4.882140 7.889204 8.542784 7.708898 8.092122 7.611640 8.248173 5.163583 8.548548 4.953608 2.472848 6.592559 4.288534 0.000000 9.234604 7.306749 5.981100 2.059129 5.355071 6.113340 7.219332 3.829817 6.129810 7.316044 6.396323 3.386266 3.255802 7.463189 7.673114 2.161661 7.937551 8.141507 1.086441 8.255653 6.691283 5.615521 8.196194 6.127094 6.005613 7.175407 5.612964 7.016744 7.119371 4.300553 4.103238 7.468290 7.843989 2.496659 8.296689 8.641490 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5109378 0.1821164 0.1533803 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= 1.08D-06 NBF= 550 NBsUse= 548 1.00D-06 EigRej= 9.92D-07 NBFU= 548 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 565 565 565 565 565 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1265.07436718876 -1265.07436719 1 1.260491953564e+03 -6.252676107735e+03 2.083319489053e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605363551 LenY= 6605038081 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 11426 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 6606028800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 830000000 NMat= 111 IRICut= 277 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 111 NMatS0= 111 NMatT0= 0 NMatD0= 111 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 82.46% of shell-pairs survive, threshold= 0.20 IRatSp=82. 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= 2.41D+02 5.93D+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= 6.29D+01 2.29D+00. 111 vectors produced by pass 2 Test12= 3.59D-14 1.00D-09 XBig12= 5.25D-01 9.82D-02. 111 vectors produced by pass 3 Test12= 3.59D-14 1.00D-09 XBig12= 2.93D-03 4.49D-03. 111 vectors produced by pass 4 Test12= 3.59D-14 1.00D-09 XBig12= 1.08D-05 3.60D-04. 105 vectors produced by pass 5 Test12= 3.59D-14 1.00D-09 XBig12= 1.86D-08 9.61D-06. 41 vectors produced by pass 6 Test12= 3.59D-14 1.00D-09 XBig12= 2.32D-11 2.99D-07. 3 vectors produced by pass 7 Test12= 3.59D-14 1.00D-09 XBig12= 2.73D-14 1.42D-08. InvSVY: IOpt=1 It= 1 EMax= 3.02D-14 Solved reduced A of dimension 704 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 212.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 255.521 18.786 206.121 6.635 6.206 175.079 354.540 36.438 318.432 16.849 12.668 295.443 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT99803.900S Thu Nov 25 13:27:28 2021 -2.32703522e-01 -5.72445037e-01 -2.62173794e-01 2.55521123e+02 1.87858124e+01 2.06121483e+02 6.63471112e+00 6.20599437e+00 1.75078995e+02 -2.9983 -0.8867 -0.0018 -0.0008 0.0012 4.4617 9.6201 29.7520 44.6139 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 9.6085 29.7488 44.6129 71.9157 85.2096 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271.63699999999983 AuxInfo=1/0/N:9,11,16,12,14,15,17,18,19,6,13,10,8,20,7,5,1,4,3,2/E:(5,6)(7,8)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,18.2/rA:37ClONN2CCCC3CC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;s3;s5;s2s6;s5;s5;s7;s3;s8;s4s8;s10;s10;s12;s14;s15;s4s16;s1s17s18;s6;s6;s7;s9;s9;s9;s11;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 25-Nov-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 105 C1[X(C16H17ClN2O)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 271.63699999999983 AuxInfo=1/0/N:9,11,16,12,14,15,17,18,19,6,13,10,8,20,7,5,1,4,3,2/E:(5,6)(7,8)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,18.2/rA:37ClONN2CCCC3CC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;s3;s5;s2s6;s5;s5;s7;s3;s8;s4s8;s10;s10;s12;s14;s15;s4s16;s1s17s18;s6;s6;s7;s9;s9;s9;s11;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/pyrisoxazole_RS/gas/CONF17/op #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read ou 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction pyrisoxazole_RS CONF17 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 35 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1643.8322338173 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 -0.0419358876 0.000000 6.775501 0.000000 6.984793 1.455668 0.000000 9.416628 6.014866 4.734682 0.000000 7.605406 2.318685 1.497170 3.821778 0.000000 6.824338 2.354638 2.349558 4.775754 1.561585 0.000000 6.071205 1.424119 2.248272 6.028918 2.457300 1.555010 0.000000 7.718217 3.626464 2.428318 2.419589 1.525445 2.558706 3.643394 0.000000 9.040743 2.998904 2.531765 4.267351 1.536628 2.532482 3.376688 2.568644 0.000000 4.550122 2.457304 3.003115 6.523472 3.476317 2.569099 1.521343 4.236636 4.700035 0.000000 8.012698 2.331265 1.451373 5.114080 2.518243 3.695874 3.533617 3.207085 2.925853 4.288242 0.000000 6.728757 4.055943 2.859857 2.791096 2.531615 3.133436 3.930678 1.400965 3.864269 3.998955 3.720621 0.000000 8.994001 4.829191 3.630999 1.340108 2.571735 3.640440 4.897163 1.396399 2.932937 5.597390 4.080914 2.385202 0.000000 4.025114 2.815370 3.152009 6.887742 4.086420 3.631595 2.547733 4.670964 5.377337 1.394366 4.141468 4.182020 6.066488 0.000000 4.020392 3.746913 4.241991 7.046564 4.387418 3.156205 2.522281 4.960032 5.601713 1.397831 5.604628 4.600833 6.236027 2.402959 0.000000 7.272229 5.432024 4.182223 2.400048 3.804639 4.414574 5.290855 2.407473 4.971653 5.225552 4.841401 1.387519 2.716205 5.306863 5.656663 0.000000 2.729863 4.208647 4.436723 7.690877 5.319596 4.799217 3.829433 5.670013 6.690968 2.424422 5.360503 4.902937 7.040368 1.393711 2.781248 5.794494 0.000000 2.729061 4.887215 5.275421 7.838415 5.558459 4.450205 3.814299 5.915799 6.875545 2.430389 6.567150 5.272061 7.191476 2.789721 1.392175 6.123942 2.421456 0.000000 8.638864 6.239624 4.926786 1.333118 4.269173 5.061450 6.167550 2.743791 5.087509 6.348051 5.405981 2.393667 2.286105 6.550651 6.781724 1.395978 7.141935 7.360652 0.000000 1.761177 5.056320 5.338669 8.122584 5.936606 5.118698 4.310074 6.211983 7.332047 2.788960 6.448334 5.391937 7.539784 2.402920 2.397703 6.175031 1.390579 1.391634 7.516528 0.000000 7.636505 2.997247 3.202107 5.183049 2.192663 1.090389 2.202663 3.223091 2.516991 3.376473 4.395209 4.019113 4.008513 4.565633 3.750820 5.209304 5.729434 5.100674 5.661034 5.937464 0.000000 6.297238 3.192497 2.983881 4.554278 2.209184 1.088310 2.197671 2.573464 3.376239 2.589015 4.388794 2.763641 3.641020 3.659104 2.790399 3.892418 4.592347 3.933817 4.629376 4.691142 1.762514 0.000000 6.506288 2.012014 3.164812 6.909187 3.261202 2.202560 1.092924 4.567819 3.819102 2.144466 4.290592 4.972034 5.723659 3.237597 2.812968 6.322568 4.431660 4.129893 7.140494 4.775354 2.358072 2.892117 0.000000 9.533242 3.862796 3.467170 4.180443 2.177408 2.772786 3.920666 2.886057 1.091986 5.234964 3.995166 4.234096 2.913854 6.088268 5.921361 5.205187 7.355753 7.218783 5.136312 7.837411 2.403456 3.457173 4.243792 0.000000 9.711339 3.606241 2.885648 4.103467 2.196555 3.504621 4.253695 2.816476 1.091555 5.497248 2.760567 4.119703 2.867469 5.978914 6.496894 5.073530 7.276720 7.712790 5.020684 8.038703 3.596802 4.270499 4.764868 1.767378 0.000000 9.118704 2.650815 2.715547 5.350034 2.156461 2.741002 3.157814 3.491825 1.091846 4.621953 3.031294 4.666665 4.012971 5.325342 5.578900 5.879860 6.698418 6.904103 6.118135 7.371121 2.579101 3.765204 3.336767 1.767367 1.772076 0.000000 8.451693 3.278678 2.063887 4.392721 2.739494 4.149316 4.303175 2.906131 3.132032 4.971352 1.091876 3.397308 3.527587 4.794172 6.207917 4.290287 5.902501 7.109486 4.688451 6.962157 4.861343 4.690005 5.152116 4.100510 2.691944 3.549675 0.000000 7.690202 2.620693 2.074193 5.957068 3.429126 4.392492 3.892041 4.060494 3.970195 4.367585 1.090888 4.283162 5.023968 3.893384 5.742030 5.355622 4.997016 6.552872 6.074783 6.224077 5.174427 5.023002 4.623737 5.045181 3.835804 3.943151 1.773759 0.000000 8.861972 2.560285 2.139131 5.618187 2.861808 4.005559 3.849874 3.797067 2.687436 4.870915 1.097130 4.575738 4.482421 4.885711 6.177893 5.709731 6.181306 7.254659 6.118695 7.240556 4.468963 4.872100 4.381591 3.764046 2.407411 2.523973 1.788972 1.779383 0.000000 5.715840 3.597382 2.608544 3.874693 2.719646 2.994247 3.393214 2.153242 4.220438 3.141896 3.631791 1.083632 3.374330 3.169012 3.785238 2.156089 3.821563 4.355134 3.387606 4.355372 4.023259 2.600193 4.467666 4.718883 4.600119 4.822953 3.558089 3.976002 4.574242 0.000000 9.841332 5.051101 3.996589 2.048907 2.808490 3.907497 5.200326 2.161769 2.563515 6.134288 4.294023 3.382888 1.084214 6.705429 6.807348 3.799361 7.790289 7.881645 3.242872 8.310632 4.020419 4.117398 5.885088 2.326280 2.359830 3.639831 3.799833 5.331954 4.430147 4.293252 0.000000 4.878728 2.430656 2.677583 6.795650 3.918980 3.845242 2.744873 4.569155 5.094361 2.141339 3.354721 4.203856 5.931556 1.081431 3.382085 5.359515 2.148959 3.871147 6.535999 3.384826 4.795213 4.092225 3.477852 5.948307 5.540597 5.002530 4.058765 2.926978 4.109293 3.281054 6.516659 0.000000 4.868384 4.109304 4.649864 7.087854 4.472610 3.019907 2.715868 5.092720 5.519849 2.155911 6.063884 4.929788 6.246259 3.390482 1.085729 5.969188 3.866935 2.139385 6.949911 3.377819 3.318630 2.614141 2.755092 5.651796 6.507876 5.484483 6.655960 6.356377 6.517878 4.296850 6.712229 4.283387 0.000000 6.810044 6.042918 4.861060 3.369066 4.685717 5.137885 5.842955 3.399420 5.956253 5.502507 5.527288 2.156336 3.799359 5.413813 5.817016 1.083817 5.640651 6.037189 2.157034 5.940945 5.998282 4.504503 6.889931 6.229164 6.083374 6.808828 5.009638 5.875166 6.482193 2.504336 4.881843 5.543655 6.233580 0.000000 2.863258 4.836107 4.958857 8.190929 6.005651 5.687602 4.703424 6.271150 7.365522 3.407195 5.653451 5.420191 7.614136 2.157409 3.863873 6.197279 1.082649 3.399123 7.562243 2.147432 6.660440 5.520932 5.332112 8.110994 7.836795 7.381957 6.137708 5.110926 6.519833 4.350290 8.398796 2.486468 4.949535 5.935648 0.000000 2.864146 5.856875 6.245716 8.436024 6.376808 5.159800 4.680167 6.661499 7.659766 3.413718 7.579008 6.003574 7.860764 3.872179 2.158380 6.736682 3.399830 1.082482 7.926524 2.149851 5.682304 4.531628 4.882140 7.889204 8.542784 7.708898 8.092122 7.611640 8.248173 5.163583 8.548548 4.953608 2.472848 6.592559 4.288534 0.000000 9.234604 7.306749 5.981100 2.059129 5.355071 6.113340 7.219332 3.829817 6.129810 7.316044 6.396323 3.386266 3.255802 7.463189 7.673114 2.161661 7.937551 8.141507 1.086441 8.255653 6.691283 5.615521 8.196194 6.127094 6.005613 7.175407 5.612964 7.016744 7.119371 4.300553 4.103238 7.468290 7.843989 2.496659 8.296689 8.641490 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5109378 0.1821164 0.1533803 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= 1.08D-06 NBF= 550 NBsUse= 548 1.00D-06 EigRej= 9.92D-07 NBFU= 548 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 565 565 565 565 565 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1265.07436718875 -1265.07436719 1 1.260491953347e+03 -6.252676105915e+03 2.083319487450e+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. PT1016.700S Thu Nov 25 13:28:52 2021 GINC-DUBNIO PAULAPLA 25-Nov-2021 0 Wavefunction pyrisoxazole_RS CONF17 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1265.0743672 RMSD=6.407e-09 Dipole=0.4747337,-0.360807,0.3082603 Quadrupole=-1.5880252,-6.6063732,8.1943984,-7.9361183,-2.4713326,-6.2607417 PG=C01 [X(C16H17Cl1N2O1)] 0 -4.8832729364 -1.7618378812 -1.1098431164 0 1.8487023069 -1.6932646773 -0.346150581 0 1.9288356947 -0.2789775697 -0.6813222244 0 2.1406699754 4.1913151781 0.864258155 0 2.203280638 0.3768571381 0.6362811147 0 1.2569219841 -0.4495554198 1.5636405574 0 0.9052076583 -1.7079066671 0.7204880699 0 1.7536170611 1.829137025 0.5111044017 0 3.658063745 0.209953645 1.1020882269 0 -0.5377706537 -1.7239554916 0.2387817375 0 2.9431574875 -0.1531053039 -1.7117544283 0 0.5085812063 2.1241385193 -0.0594764286 0 2.5207967779 2.909271382 0.952324955 0 -0.85892417 -1.6837223924 -1.1174989476 0 -1.5746667747 -1.7881820378 1.174010272 0 0.1019845137 3.4469048506 -0.1603606217 0 -2.1878993758 -1.6947837467 -1.5371815681 0 -2.9075204044 -1.8043557762 0.7722747158 0 0.9527572461 4.4461491865 0.3155082085 0 -3.2015300689 -1.7526916135 -0.5869660105 0 1.7717970421 -0.7173999826 2.4867393041 0 0.3623105739 0.1109030966 1.8281670484 0 1.1081457018 -2.6279636782 1.2743786847 0 3.7770479953 0.5586610035 2.1300373219 0 4.3597411534 0.7617712433 0.4738851128 0 3.9235883998 -0.8486576505 1.070996558 0 3.0955064119 0.9119321456 -1.8979754518 0 2.5689129146 -0.6179117872 -2.6249536342 0 3.8985834571 -0.6203987791 -1.4425098321 0 -0.1174062879 1.318293612 -0.4241836694 0 3.4937494716 2.7503689989 1.4035817562 0 -0.0622037763 -1.6375529923 -1.8472916955 0 -1.3462440299 -1.8253916105 2.2347864172 0 -0.8549715174 3.7051789234 -0.5987548118 0 -2.4348587383 -1.6584193349 -2.590660385 0 -3.7072188959 -1.8555421471 1.5000319673 0 0.6664212044 5.4922922607 0.2526540688 Gaussian 16 25-Nov-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 105 C1[X(C16H17ClN2O)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=checkguess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 271.63699999999983 AuxInfo=1/0/N:9,11,16,12,14,15,17,18,19,6,13,10,8,20,7,5,1,4,3,2/E:(5,6)(7,8)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,18.2/rA:37ClONN2CCCC3CC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;s3;s5;s2s6;s5;s5;s7;s3;s8;s4s8;s10;s10;s12;s14;s15;s4s16;s1s17s18;s6;s6;s7;s9;s9;s9;s11;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/pyrisoxazole_RS/gas/CONF17/op #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum pyrisoxazole_RS CONF17 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 35 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1643.8322338173 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 -0.0419358876 0.000000 6.775501 0.000000 6.984793 1.455668 0.000000 9.416628 6.014866 4.734682 0.000000 7.605406 2.318685 1.497170 3.821778 0.000000 6.824338 2.354638 2.349558 4.775754 1.561585 0.000000 6.071205 1.424119 2.248272 6.028918 2.457300 1.555010 0.000000 7.718217 3.626464 2.428318 2.419589 1.525445 2.558706 3.643394 0.000000 9.040743 2.998904 2.531765 4.267351 1.536628 2.532482 3.376688 2.568644 0.000000 4.550122 2.457304 3.003115 6.523472 3.476317 2.569099 1.521343 4.236636 4.700035 0.000000 8.012698 2.331265 1.451373 5.114080 2.518243 3.695874 3.533617 3.207085 2.925853 4.288242 0.000000 6.728757 4.055943 2.859857 2.791096 2.531615 3.133436 3.930678 1.400965 3.864269 3.998955 3.720621 0.000000 8.994001 4.829191 3.630999 1.340108 2.571735 3.640440 4.897163 1.396399 2.932937 5.597390 4.080914 2.385202 0.000000 4.025114 2.815370 3.152009 6.887742 4.086420 3.631595 2.547733 4.670964 5.377337 1.394366 4.141468 4.182020 6.066488 0.000000 4.020392 3.746913 4.241991 7.046564 4.387418 3.156205 2.522281 4.960032 5.601713 1.397831 5.604628 4.600833 6.236027 2.402959 0.000000 7.272229 5.432024 4.182223 2.400048 3.804639 4.414574 5.290855 2.407473 4.971653 5.225552 4.841401 1.387519 2.716205 5.306863 5.656663 0.000000 2.729863 4.208647 4.436723 7.690877 5.319596 4.799217 3.829433 5.670013 6.690968 2.424422 5.360503 4.902937 7.040368 1.393711 2.781248 5.794494 0.000000 2.729061 4.887215 5.275421 7.838415 5.558459 4.450205 3.814299 5.915799 6.875545 2.430389 6.567150 5.272061 7.191476 2.789721 1.392175 6.123942 2.421456 0.000000 8.638864 6.239624 4.926786 1.333118 4.269173 5.061450 6.167550 2.743791 5.087509 6.348051 5.405981 2.393667 2.286105 6.550651 6.781724 1.395978 7.141935 7.360652 0.000000 1.761177 5.056320 5.338669 8.122584 5.936606 5.118698 4.310074 6.211983 7.332047 2.788960 6.448334 5.391937 7.539784 2.402920 2.397703 6.175031 1.390579 1.391634 7.516528 0.000000 7.636505 2.997247 3.202107 5.183049 2.192663 1.090389 2.202663 3.223091 2.516991 3.376473 4.395209 4.019113 4.008513 4.565633 3.750820 5.209304 5.729434 5.100674 5.661034 5.937464 0.000000 6.297238 3.192497 2.983881 4.554278 2.209184 1.088310 2.197671 2.573464 3.376239 2.589015 4.388794 2.763641 3.641020 3.659104 2.790399 3.892418 4.592347 3.933817 4.629376 4.691142 1.762514 0.000000 6.506288 2.012014 3.164812 6.909187 3.261202 2.202560 1.092924 4.567819 3.819102 2.144466 4.290592 4.972034 5.723659 3.237597 2.812968 6.322568 4.431660 4.129893 7.140494 4.775354 2.358072 2.892117 0.000000 9.533242 3.862796 3.467170 4.180443 2.177408 2.772786 3.920666 2.886057 1.091986 5.234964 3.995166 4.234096 2.913854 6.088268 5.921361 5.205187 7.355753 7.218783 5.136312 7.837411 2.403456 3.457173 4.243792 0.000000 9.711339 3.606241 2.885648 4.103467 2.196555 3.504621 4.253695 2.816476 1.091555 5.497248 2.760567 4.119703 2.867469 5.978914 6.496894 5.073530 7.276720 7.712790 5.020684 8.038703 3.596802 4.270499 4.764868 1.767378 0.000000 9.118704 2.650815 2.715547 5.350034 2.156461 2.741002 3.157814 3.491825 1.091846 4.621953 3.031294 4.666665 4.012971 5.325342 5.578900 5.879860 6.698418 6.904103 6.118135 7.371121 2.579101 3.765204 3.336767 1.767367 1.772076 0.000000 8.451693 3.278678 2.063887 4.392721 2.739494 4.149316 4.303175 2.906131 3.132032 4.971352 1.091876 3.397308 3.527587 4.794172 6.207917 4.290287 5.902501 7.109486 4.688451 6.962157 4.861343 4.690005 5.152116 4.100510 2.691944 3.549675 0.000000 7.690202 2.620693 2.074193 5.957068 3.429126 4.392492 3.892041 4.060494 3.970195 4.367585 1.090888 4.283162 5.023968 3.893384 5.742030 5.355622 4.997016 6.552872 6.074783 6.224077 5.174427 5.023002 4.623737 5.045181 3.835804 3.943151 1.773759 0.000000 8.861972 2.560285 2.139131 5.618187 2.861808 4.005559 3.849874 3.797067 2.687436 4.870915 1.097130 4.575738 4.482421 4.885711 6.177893 5.709731 6.181306 7.254659 6.118695 7.240556 4.468963 4.872100 4.381591 3.764046 2.407411 2.523973 1.788972 1.779383 0.000000 5.715840 3.597382 2.608544 3.874693 2.719646 2.994247 3.393214 2.153242 4.220438 3.141896 3.631791 1.083632 3.374330 3.169012 3.785238 2.156089 3.821563 4.355134 3.387606 4.355372 4.023259 2.600193 4.467666 4.718883 4.600119 4.822953 3.558089 3.976002 4.574242 0.000000 9.841332 5.051101 3.996589 2.048907 2.808490 3.907497 5.200326 2.161769 2.563515 6.134288 4.294023 3.382888 1.084214 6.705429 6.807348 3.799361 7.790289 7.881645 3.242872 8.310632 4.020419 4.117398 5.885088 2.326280 2.359830 3.639831 3.799833 5.331954 4.430147 4.293252 0.000000 4.878728 2.430656 2.677583 6.795650 3.918980 3.845242 2.744873 4.569155 5.094361 2.141339 3.354721 4.203856 5.931556 1.081431 3.382085 5.359515 2.148959 3.871147 6.535999 3.384826 4.795213 4.092225 3.477852 5.948307 5.540597 5.002530 4.058765 2.926978 4.109293 3.281054 6.516659 0.000000 4.868384 4.109304 4.649864 7.087854 4.472610 3.019907 2.715868 5.092720 5.519849 2.155911 6.063884 4.929788 6.246259 3.390482 1.085729 5.969188 3.866935 2.139385 6.949911 3.377819 3.318630 2.614141 2.755092 5.651796 6.507876 5.484483 6.655960 6.356377 6.517878 4.296850 6.712229 4.283387 0.000000 6.810044 6.042918 4.861060 3.369066 4.685717 5.137885 5.842955 3.399420 5.956253 5.502507 5.527288 2.156336 3.799359 5.413813 5.817016 1.083817 5.640651 6.037189 2.157034 5.940945 5.998282 4.504503 6.889931 6.229164 6.083374 6.808828 5.009638 5.875166 6.482193 2.504336 4.881843 5.543655 6.233580 0.000000 2.863258 4.836107 4.958857 8.190929 6.005651 5.687602 4.703424 6.271150 7.365522 3.407195 5.653451 5.420191 7.614136 2.157409 3.863873 6.197279 1.082649 3.399123 7.562243 2.147432 6.660440 5.520932 5.332112 8.110994 7.836795 7.381957 6.137708 5.110926 6.519833 4.350290 8.398796 2.486468 4.949535 5.935648 0.000000 2.864146 5.856875 6.245716 8.436024 6.376808 5.159800 4.680167 6.661499 7.659766 3.413718 7.579008 6.003574 7.860764 3.872179 2.158380 6.736682 3.399830 1.082482 7.926524 2.149851 5.682304 4.531628 4.882140 7.889204 8.542784 7.708898 8.092122 7.611640 8.248173 5.163583 8.548548 4.953608 2.472848 6.592559 4.288534 0.000000 9.234604 7.306749 5.981100 2.059129 5.355071 6.113340 7.219332 3.829817 6.129810 7.316044 6.396323 3.386266 3.255802 7.463189 7.673114 2.161661 7.937551 8.141507 1.086441 8.255653 6.691283 5.615521 8.196194 6.127094 6.005613 7.175407 5.612964 7.016744 7.119371 4.300553 4.103238 7.468290 7.843989 2.496659 8.296689 8.641490 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5109378 0.1821164 0.1533803 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= 1.08D-06 NBF= 550 NBsUse= 548 1.00D-06 EigRej= 9.92D-07 NBFU= 548 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 565 565 565 565 565 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1265.07436718875 -1265.07436719 1 1.260491953347e+03 -6.252676105915e+03 2.083319487450e+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 4.2939 288.74 0.0075 0.000 76 77 0.70061 -1264.91656865 2 Singlet-A 4.5813 270.63 0.0306 0.000 76 78 0.68891 76 79 0.10191 3 Singlet-A 4.6476 266.77 0.0029 0.000 76 78 -0.10018 76 79 0.68783 4 Singlet-A 4.7355 261.82 0.0033 0.000 74 77 0.69783 5 Singlet-A 4.7762 259.58 0.0032 0.000 76 80 0.69205 6 Singlet-A 5.0729 244.40 0.0000 0.000 74 78 0.18052 74 79 0.52378 74 80 -0.43262 7 Singlet-A 5.1398 241.22 0.0027 0.000 72 78 0.24703 72 79 0.12059 72 80 0.17540 75 77 0.28561 75 78 0.40876 75 79 -0.31197 75 80 -0.18461 8 Singlet-A 5.1817 239.27 0.0111 0.000 72 78 -0.10122 75 77 0.62614 75 78 -0.18270 75 79 0.14590 9 Singlet-A 5.3087 233.55 0.0009 0.000 76 81 0.68767 10 Singlet-A 5.3827 230.34 0.0323 0.000 71 77 0.10105 71 79 0.22197 71 80 -0.18381 73 77 0.59296 75 77 -0.13722 PT38054.800S Thu Nov 25 14:09:32 2021 GINC-DUBNIO PAULAPLA 25-Nov-2021 0 Electronic spectrum pyrisoxazole_RS CONF17 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1265.0743672 RMSD=7.380e-09 PG=C01 [X(C16H17Cl1N2O1)] 0 -4.8832729364 -1.7618378812 -1.1098431164 0 1.8487023069 -1.6932646773 -0.346150581 0 1.9288356947 -0.2789775697 -0.6813222244 0 2.1406699754 4.1913151781 0.864258155 0 2.203280638 0.3768571381 0.6362811147 0 1.2569219841 -0.4495554198 1.5636405574 0 0.9052076583 -1.7079066671 0.7204880699 0 1.7536170611 1.829137025 0.5111044017 0 3.658063745 0.209953645 1.1020882269 0 -0.5377706537 -1.7239554916 0.2387817375 0 2.9431574875 -0.1531053039 -1.7117544283 0 0.5085812063 2.1241385193 -0.0594764286 0 2.5207967779 2.909271382 0.952324955 0 -0.85892417 -1.6837223924 -1.1174989476 0 -1.5746667747 -1.7881820378 1.174010272 0 0.1019845137 3.4469048506 -0.1603606217 0 -2.1878993758 -1.6947837467 -1.5371815681 0 -2.9075204044 -1.8043557762 0.7722747158 0 0.9527572461 4.4461491865 0.3155082085 0 -3.2015300689 -1.7526916135 -0.5869660105 0 1.7717970421 -0.7173999826 2.4867393041 0 0.3623105739 0.1109030966 1.8281670484 0 1.1081457018 -2.6279636782 1.2743786847 0 3.7770479953 0.5586610035 2.1300373219 0 4.3597411534 0.7617712433 0.4738851128 0 3.9235883998 -0.8486576505 1.070996558 0 3.0955064119 0.9119321456 -1.8979754518 0 2.5689129146 -0.6179117872 -2.6249536342 0 3.8985834571 -0.6203987791 -1.4425098321 0 -0.1174062879 1.318293612 -0.4241836694 0 3.4937494716 2.7503689989 1.4035817562 0 -0.0622037763 -1.6375529923 -1.8472916955 0 -1.3462440299 -1.8253916105 2.2347864172 0 -0.8549715174 3.7051789234 -0.5987548118 0 -2.4348587383 -1.6584193349 -2.590660385 0 -3.7072188959 -1.8555421471 1.5000319673 0 0.6664212044 5.4922922607 0.2526540688 Gaussian 16 25-Nov-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 105 C1[X(C16H17ClN2O)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=checkguess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 271.63699999999983 AuxInfo=1/0/N:9,11,16,12,14,15,17,18,19,6,13,10,8,20,7,5,1,4,3,2/E:(5,6)(7,8)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,18.2/rA:37ClONN2CCCC3CC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;s3;s5;s2s6;s5;s5;s7;s3;s8;s4s8;s10;s10;s12;s14;s15;s4s16;s1s17s18;s6;s6;s7;s9;s9;s9;s11;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/pyrisoxazole_RS/gas/CONF17/op #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point pyrisoxazole_RS CONF17 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 35 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1061 A 941 A 941 1364 1061 76 76 1643.8322338173 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 -0.0419358876 0.000000 6.775501 0.000000 6.984793 1.455668 0.000000 9.416628 6.014866 4.734682 0.000000 7.605406 2.318685 1.497170 3.821778 0.000000 6.824338 2.354638 2.349558 4.775754 1.561585 0.000000 6.071205 1.424119 2.248272 6.028918 2.457300 1.555010 0.000000 7.718217 3.626464 2.428318 2.419589 1.525445 2.558706 3.643394 0.000000 9.040743 2.998904 2.531765 4.267351 1.536628 2.532482 3.376688 2.568644 0.000000 4.550122 2.457304 3.003115 6.523472 3.476317 2.569099 1.521343 4.236636 4.700035 0.000000 8.012698 2.331265 1.451373 5.114080 2.518243 3.695874 3.533617 3.207085 2.925853 4.288242 0.000000 6.728757 4.055943 2.859857 2.791096 2.531615 3.133436 3.930678 1.400965 3.864269 3.998955 3.720621 0.000000 8.994001 4.829191 3.630999 1.340108 2.571735 3.640440 4.897163 1.396399 2.932937 5.597390 4.080914 2.385202 0.000000 4.025114 2.815370 3.152009 6.887742 4.086420 3.631595 2.547733 4.670964 5.377337 1.394366 4.141468 4.182020 6.066488 0.000000 4.020392 3.746913 4.241991 7.046564 4.387418 3.156205 2.522281 4.960032 5.601713 1.397831 5.604628 4.600833 6.236027 2.402959 0.000000 7.272229 5.432024 4.182223 2.400048 3.804639 4.414574 5.290855 2.407473 4.971653 5.225552 4.841401 1.387519 2.716205 5.306863 5.656663 0.000000 2.729863 4.208647 4.436723 7.690877 5.319596 4.799217 3.829433 5.670013 6.690968 2.424422 5.360503 4.902937 7.040368 1.393711 2.781248 5.794494 0.000000 2.729061 4.887215 5.275421 7.838415 5.558459 4.450205 3.814299 5.915799 6.875545 2.430389 6.567150 5.272061 7.191476 2.789721 1.392175 6.123942 2.421456 0.000000 8.638864 6.239624 4.926786 1.333118 4.269173 5.061450 6.167550 2.743791 5.087509 6.348051 5.405981 2.393667 2.286105 6.550651 6.781724 1.395978 7.141935 7.360652 0.000000 1.761177 5.056320 5.338669 8.122584 5.936606 5.118698 4.310074 6.211983 7.332047 2.788960 6.448334 5.391937 7.539784 2.402920 2.397703 6.175031 1.390579 1.391634 7.516528 0.000000 7.636505 2.997247 3.202107 5.183049 2.192663 1.090389 2.202663 3.223091 2.516991 3.376473 4.395209 4.019113 4.008513 4.565633 3.750820 5.209304 5.729434 5.100674 5.661034 5.937464 0.000000 6.297238 3.192497 2.983881 4.554278 2.209184 1.088310 2.197671 2.573464 3.376239 2.589015 4.388794 2.763641 3.641020 3.659104 2.790399 3.892418 4.592347 3.933817 4.629376 4.691142 1.762514 0.000000 6.506288 2.012014 3.164812 6.909187 3.261202 2.202560 1.092924 4.567819 3.819102 2.144466 4.290592 4.972034 5.723659 3.237597 2.812968 6.322568 4.431660 4.129893 7.140494 4.775354 2.358072 2.892117 0.000000 9.533242 3.862796 3.467170 4.180443 2.177408 2.772786 3.920666 2.886057 1.091986 5.234964 3.995166 4.234096 2.913854 6.088268 5.921361 5.205187 7.355753 7.218783 5.136312 7.837411 2.403456 3.457173 4.243792 0.000000 9.711339 3.606241 2.885648 4.103467 2.196555 3.504621 4.253695 2.816476 1.091555 5.497248 2.760567 4.119703 2.867469 5.978914 6.496894 5.073530 7.276720 7.712790 5.020684 8.038703 3.596802 4.270499 4.764868 1.767378 0.000000 9.118704 2.650815 2.715547 5.350034 2.156461 2.741002 3.157814 3.491825 1.091846 4.621953 3.031294 4.666665 4.012971 5.325342 5.578900 5.879860 6.698418 6.904103 6.118135 7.371121 2.579101 3.765204 3.336767 1.767367 1.772076 0.000000 8.451693 3.278678 2.063887 4.392721 2.739494 4.149316 4.303175 2.906131 3.132032 4.971352 1.091876 3.397308 3.527587 4.794172 6.207917 4.290287 5.902501 7.109486 4.688451 6.962157 4.861343 4.690005 5.152116 4.100510 2.691944 3.549675 0.000000 7.690202 2.620693 2.074193 5.957068 3.429126 4.392492 3.892041 4.060494 3.970195 4.367585 1.090888 4.283162 5.023968 3.893384 5.742030 5.355622 4.997016 6.552872 6.074783 6.224077 5.174427 5.023002 4.623737 5.045181 3.835804 3.943151 1.773759 0.000000 8.861972 2.560285 2.139131 5.618187 2.861808 4.005559 3.849874 3.797067 2.687436 4.870915 1.097130 4.575738 4.482421 4.885711 6.177893 5.709731 6.181306 7.254659 6.118695 7.240556 4.468963 4.872100 4.381591 3.764046 2.407411 2.523973 1.788972 1.779383 0.000000 5.715840 3.597382 2.608544 3.874693 2.719646 2.994247 3.393214 2.153242 4.220438 3.141896 3.631791 1.083632 3.374330 3.169012 3.785238 2.156089 3.821563 4.355134 3.387606 4.355372 4.023259 2.600193 4.467666 4.718883 4.600119 4.822953 3.558089 3.976002 4.574242 0.000000 9.841332 5.051101 3.996589 2.048907 2.808490 3.907497 5.200326 2.161769 2.563515 6.134288 4.294023 3.382888 1.084214 6.705429 6.807348 3.799361 7.790289 7.881645 3.242872 8.310632 4.020419 4.117398 5.885088 2.326280 2.359830 3.639831 3.799833 5.331954 4.430147 4.293252 0.000000 4.878728 2.430656 2.677583 6.795650 3.918980 3.845242 2.744873 4.569155 5.094361 2.141339 3.354721 4.203856 5.931556 1.081431 3.382085 5.359515 2.148959 3.871147 6.535999 3.384826 4.795213 4.092225 3.477852 5.948307 5.540597 5.002530 4.058765 2.926978 4.109293 3.281054 6.516659 0.000000 4.868384 4.109304 4.649864 7.087854 4.472610 3.019907 2.715868 5.092720 5.519849 2.155911 6.063884 4.929788 6.246259 3.390482 1.085729 5.969188 3.866935 2.139385 6.949911 3.377819 3.318630 2.614141 2.755092 5.651796 6.507876 5.484483 6.655960 6.356377 6.517878 4.296850 6.712229 4.283387 0.000000 6.810044 6.042918 4.861060 3.369066 4.685717 5.137885 5.842955 3.399420 5.956253 5.502507 5.527288 2.156336 3.799359 5.413813 5.817016 1.083817 5.640651 6.037189 2.157034 5.940945 5.998282 4.504503 6.889931 6.229164 6.083374 6.808828 5.009638 5.875166 6.482193 2.504336 4.881843 5.543655 6.233580 0.000000 2.863258 4.836107 4.958857 8.190929 6.005651 5.687602 4.703424 6.271150 7.365522 3.407195 5.653451 5.420191 7.614136 2.157409 3.863873 6.197279 1.082649 3.399123 7.562243 2.147432 6.660440 5.520932 5.332112 8.110994 7.836795 7.381957 6.137708 5.110926 6.519833 4.350290 8.398796 2.486468 4.949535 5.935648 0.000000 2.864146 5.856875 6.245716 8.436024 6.376808 5.159800 4.680167 6.661499 7.659766 3.413718 7.579008 6.003574 7.860764 3.872179 2.158380 6.736682 3.399830 1.082482 7.926524 2.149851 5.682304 4.531628 4.882140 7.889204 8.542784 7.708898 8.092122 7.611640 8.248173 5.163583 8.548548 4.953608 2.472848 6.592559 4.288534 0.000000 9.234604 7.306749 5.981100 2.059129 5.355071 6.113340 7.219332 3.829817 6.129810 7.316044 6.396323 3.386266 3.255802 7.463189 7.673114 2.161661 7.937551 8.141507 1.086441 8.255653 6.691283 5.615521 8.196194 6.127094 6.005613 7.175407 5.612964 7.016744 7.119371 4.300553 4.103238 7.468290 7.843989 2.496659 8.296689 8.641490 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5109378 0.1821164 0.1533803 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= 1.16D-06 NBF= 941 NBsUse= 937 1.00D-06 EigRej= 9.35D-07 NBFU= 937 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1047 1047 1047 1047 1047 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1265.07891001567 -1265.13378542021 -0.054875404547 -1265.13369981853 0.000085601687 -1265.13406806071 -0.000368242188 -1265.13410454981 -0.000036489096 -1265.13411008684 -0.000005537035 -1265.13411060090 -0.000000514055 -1265.13411063134 -0.000000030443 -1265.13411063306 -0.000000001714 -1265.13411063346 -0.000000000403 -1265.13411063346 -0.000000000006 -1265.13411063351 -0.000000000046 -1265.13411063 12 1.260229406060e+03 -6.252757008066e+03 2.083603193443e+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. PT42013.900S Thu Nov 25 14:53:28 2021 GINC-DUBNIO PAULAPLA 25-Nov-2021 0 Single Point pyrisoxazole_RS CONF17 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1265.1341106 RMSD=5.035e-09 Dipole=0.4869446,-0.3693097,0.2977329 Quadrupole=-1.6770134,-6.2625557,7.9395691,-7.784573,-2.4267322,-6.0450694 PG=C01 [X(C16H17Cl1N2O1)] 0 -4.8832729364 -1.7618378812 -1.1098431164 0 1.8487023069 -1.6932646773 -0.346150581 0 1.9288356947 -0.2789775697 -0.6813222244 0 2.1406699754 4.1913151781 0.864258155 0 2.203280638 0.3768571381 0.6362811147 0 1.2569219841 -0.4495554198 1.5636405574 0 0.9052076583 -1.7079066671 0.7204880699 0 1.7536170611 1.829137025 0.5111044017 0 3.658063745 0.209953645 1.1020882269 0 -0.5377706537 -1.7239554916 0.2387817375 0 2.9431574875 -0.1531053039 -1.7117544283 0 0.5085812063 2.1241385193 -0.0594764286 0 2.5207967779 2.909271382 0.952324955 0 -0.85892417 -1.6837223924 -1.1174989476 0 -1.5746667747 -1.7881820378 1.174010272 0 0.1019845137 3.4469048506 -0.1603606217 0 -2.1878993758 -1.6947837467 -1.5371815681 0 -2.9075204044 -1.8043557762 0.7722747158 0 0.9527572461 4.4461491865 0.3155082085 0 -3.2015300689 -1.7526916135 -0.5869660105 0 1.7717970421 -0.7173999826 2.4867393041 0 0.3623105739 0.1109030966 1.8281670484 0 1.1081457018 -2.6279636782 1.2743786847 0 3.7770479953 0.5586610035 2.1300373219 0 4.3597411534 0.7617712433 0.4738851128 0 3.9235883998 -0.8486576505 1.070996558 0 3.0955064119 0.9119321456 -1.8979754518 0 2.5689129146 -0.6179117872 -2.6249536342 0 3.8985834571 -0.6203987791 -1.4425098321 0 -0.1174062879 1.318293612 -0.4241836694 0 3.4937494716 2.7503689989 1.4035817562 0 -0.0622037763 -1.6375529923 -1.8472916955 0 -1.3462440299 -1.8253916105 2.2347864172 0 -0.8549715174 3.7051789234 -0.5987548118 0 -2.4348587383 -1.6584193349 -2.590660385 0 -3.7072188959 -1.8555421471 1.5000319673 0 0.6664212044 5.4922922607 0.2526540688