Gaussian 09 GINC-KIMIK2077 CBGUSER 000185312 EM64L-G09RevD.01 10-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA)GFInput nosymm 293.6872999999998 0 1 AuxInfo=1/0/N:9,10,11,17,18,14,15,19,16,20,13,8,12,7,1,6,5,4,3,2/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,16.2,17.2,19.1/rA:36ClSO1NN2N2CCCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;;;s2s7;s7;s7;s7;s3s4s8;s2;s13;s13;s4s6;s14;s15;s5s6;s1s17s18;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10908.inp" -scrdir="/scratch/" chk=000185312.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000185312 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 35 32 16 14 14 14 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 34.9688527 31.9720718 15.9949146 14.0030740 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 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 0 2 2 2 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 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 /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 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 1 2 2 3 4 4 4 5 6 6 7 7 7 7 8 8 9 9 9 10 10 10 11 11 11 13 13 14 14 15 15 16 17 17 18 18 19 20 8 13 12 5 12 16 19 16 19 8 9 10 11 12 21 22 23 24 25 26 27 28 29 30 14 15 17 31 18 32 33 20 34 20 35 36 1.7218 1.8209 1.7606 1.197 1.3764 1.475 1.4341 1.3497 1.3365 1.419 1.5652 1.54 1.5316 1.5378 1.5097 1.1151 1.0979 1.0938 1.0969 1.0962 1.1013 1.0963 1.0967 1.0972 1.0939 1.3979 1.3977 1.3975 1.0918 1.3986 1.0937 1.0807 1.3991 1.0904 1.398 1.0914 1.0827 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 5 5 12 4 16 8 8 8 9 9 10 2 2 2 7 7 12 7 7 7 22 22 23 7 7 7 25 25 26 7 7 7 28 28 29 3 3 4 2 2 14 13 13 17 13 13 18 4 4 6 14 14 20 15 15 20 5 5 6 1 1 17 2 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 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 13 12 16 16 19 19 9 10 11 10 11 11 7 12 21 12 21 21 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 4 8 8 14 15 15 17 31 31 18 32 32 6 33 33 20 34 34 20 35 35 6 36 36 17 18 18 102.2225 121.028 108.1104 130.8539 105.658 105.0439 107.6108 111.5534 108.3008 109.797 109.4187 110.0981 109.6097 103.0435 110.904 113.0605 107.3277 112.8843 111.9473 112.6281 110.9187 107.8859 106.2532 106.8643 112.8602 111.9455 111.1819 107.2905 106.5436 106.6502 112.084 110.6432 112.442 106.5479 107.8739 106.935 119.0529 127.4737 113.469 119.5816 118.7174 121.5883 119.4021 120.7608 119.8352 119.3529 120.8582 119.7888 109.0201 123.9727 127.0028 118.7164 120.7482 120.5343 118.7459 120.6174 120.6363 112.167 125.598 122.2349 118.8336 118.9733 122.1931 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 13 8 8 12 16 5 5 16 16 5 5 12 12 4 4 19 19 16 16 9 9 9 10 10 10 11 11 11 8 8 8 10 10 10 11 11 11 8 8 8 9 9 9 11 11 11 8 8 8 9 9 9 10 10 10 2 2 7 7 21 21 2 2 15 15 2 2 14 14 13 13 31 31 13 13 32 32 14 14 34 34 15 15 35 35 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 8 8 8 13 13 5 5 12 12 12 12 16 16 16 16 19 19 16 16 19 19 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20 7 12 21 14 15 19 19 3 8 3 8 6 33 6 33 6 36 4 33 5 36 2 12 21 2 12 21 2 12 21 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 3 4 3 4 3 4 17 31 17 31 18 32 18 32 20 34 20 34 20 35 20 35 1 18 1 18 1 17 1 17 -144.3099 95.0682 -25.9814 82.092 -101.7057 -179.3124 -0.2167 9.9219 -170.7855 -168.9418 10.3509 0.094 -179.1933 179.0695 -0.2178 0.2673 -179.6669 0.0642 179.3242 -0.2108 179.726 -169.213 -54.8782 70.2606 -48.7197 65.615 -169.2461 72.5979 -173.0673 -47.9284 67.8513 -53.9314 -173.6545 -53.7432 -175.526 64.751 -174.683 63.5342 -56.1888 69.3818 -51.791 -170.9629 -171.415 67.4123 -51.7596 -50.8856 -172.0584 68.7697 -61.0189 -179.7899 60.7129 -178.0503 63.1787 -56.3185 61.1929 -57.5782 -177.0754 77.0447 -102.1762 -41.1874 139.5917 -163.2639 17.5152 176.534 -2.9656 0.444 -179.0556 -176.4233 3.5008 -0.3005 179.6237 -0.3248 -179.9396 179.1795 -0.4354 0.0436 -179.7318 -179.8814 0.3432 -179.8728 0.0763 -0.2571 179.692 -179.9854 0.0656 -0.21 179.841 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 197 216 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12880 NPrTT= 64012 LenC2= 11388 LenP2D= 35798. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 7.61D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 197 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00194 0.00209 0.00258 0.00320 0.00599 0.00937 0.01083 0.01136 0.01423 0.01722 0.01885 0.01954 0.02011 0.02095 0.02110 0.02111 0.02112 0.02115 0.02118 0.02145 0.02236 0.03644 0.04285 0.04790 0.04973 0.05254 0.05327 0.05386 0.05392 0.05527 0.05614 0.05663 0.05731 0.06037 0.09097 0.14133 0.14988 0.15114 0.15719 0.15807 0.15959 0.15998 0.15999 0.16000 0.16000 0.16003 0.16005 0.16011 0.16038 0.16078 0.16141 0.16158 0.16826 0.20265 0.20629 0.22010 0.23001 0.23503 0.24089 0.24252 0.24918 0.25000 0.25248 0.26407 0.26988 0.28141 0.28583 0.29146 0.29263 0.30305 0.31033 0.32065 0.32346 0.33402 0.33849 0.33993 0.34052 0.34075 0.34107 0.34132 0.34297 0.34372 0.34396 0.34624 0.34657 0.34733 0.34838 0.35715 0.35915 0.36925 0.39279 0.41513 0.41831 0.42159 0.45165 0.45623 0.45892 0.46242 0.47310 0.52100 0.60866 1.01349 RFO step: Lambda=-8.74775531D-08. 1 2 0.00132801 0.00000091 0.00000064 0.00000004 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 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 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 3.43721 3.68088 3.47945 2.35366 2.67236 2.75346 2.65035 2.55405 2.53818 2.65337 2.95376 2.94310 2.93225 2.93385 2.88562 2.08307 2.08461 2.09252 2.08815 2.08953 2.08141 2.08929 2.08833 2.08769 2.09358 2.67814 2.67539 2.66952 2.06925 2.67125 2.06776 2.05073 2.66523 2.06680 2.66154 2.06613 2.05371 1.76405 2.08034 1.90351 2.29900 1.78084 1.80200 1.88316 1.96941 1.88583 1.91588 1.90044 1.90778 1.95486 1.82583 1.82055 2.02035 1.89318 1.93869 1.94650 1.94817 1.90851 1.89758 1.88286 1.87784 1.94088 1.94479 1.90738 1.89500 1.87758 1.89650 1.94056 1.91445 1.94527 1.88399 1.89874 1.87877 2.09366 2.18390 2.00550 2.11414 2.07319 2.09439 2.09773 2.09889 2.08635 2.09846 2.09194 2.09276 1.92370 2.18040 2.17899 2.07421 2.10571 2.10311 2.07414 2.10436 2.10458 2.01472 2.12068 2.14779 2.07633 2.07958 2.12728 -2.30084 1.78082 -0.25683 1.14739 -2.05253 3.11694 -0.00009 -0.03370 3.09179 3.07679 -0.08090 0.00107 -3.12623 -3.11180 0.04409 -0.00090 -3.14021 -0.00150 3.12581 0.00155 3.14081 -3.02873 -0.93767 1.25454 -0.90906 1.18200 -2.90897 1.20227 -2.98986 -0.79764 1.16436 -0.96212 -3.03787 -0.98822 -3.11470 1.09273 -3.07608 1.08062 -0.99514 1.06902 -1.04782 3.13925 -3.11313 1.05321 -1.04291 -1.02976 3.13658 1.04046 -1.06632 3.13437 1.05542 -3.10736 1.09333 -0.98562 1.08293 -0.99956 -3.07851 1.54674 -1.57780 -0.61329 2.54536 -2.78208 0.37657 3.09837 -0.02067 0.01581 -3.10323 -3.08499 0.06425 -0.00105 -3.13500 -0.01763 -3.14021 3.10157 -0.02101 -0.01143 -3.13796 3.12252 -0.00401 -3.13421 0.00497 -0.01160 3.12757 -3.13447 0.00954 -0.00795 3.13607 0.00001 0.00000 0.00001 -0.00002 -0.00004 0.00001 0.00002 0.00001 -0.00003 -0.00002 -0.00003 -0.00004 -0.00001 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00005 -0.00001 0.00001 0.00000 -0.00004 -0.00003 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00004 0.00001 0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00005 0.00005 -0.00002 0.00000 0.00003 -0.00002 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00001 0.00005 -0.00003 -0.00002 -0.00001 -0.00001 0.00003 -0.00002 0.00003 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00002 0.00002 -0.00003 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00003 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00006 -0.00007 0.00013 -0.00093 -0.00069 -0.00084 -0.00043 -0.00043 -0.00062 0.00006 -0.00161 -0.00169 -0.00246 -0.00254 -0.00056 -0.00015 0.00023 0.00064 0.00045 -0.00024 0.00077 0.00037 -0.00079 -0.00008 0.00044 0.00019 0.00048 0.00028 0.00004 0.00032 0.00037 0.00012 0.00041 -0.00012 -0.00008 -0.00006 0.00011 0.00015 0.00018 -0.00002 0.00002 0.00004 0.00064 0.00057 0.00069 0.00051 0.00044 0.00056 0.00059 0.00052 0.00063 0.00059 0.00064 0.00060 0.00053 0.00058 0.00054 0.00049 0.00054 0.00050 0.00023 0.00032 0.00046 0.00055 0.00020 0.00028 0.00002 0.00008 0.00002 0.00008 -0.00003 -0.00010 -0.00003 -0.00011 0.00004 -0.00003 -0.00002 -0.00008 -0.00002 -0.00001 0.00006 0.00006 -0.00009 -0.00009 -0.00003 -0.00003 0.00008 0.00008 0.00007 0.00008 3.43730 3.68082 3.47950 2.35365 2.67223 2.75350 2.65038 2.55410 2.53816 2.65330 2.95362 2.94302 2.93227 2.93385 2.88543 2.08307 2.08458 2.09252 2.08814 2.08950 2.08142 2.08929 2.08831 2.08768 2.09356 2.67812 2.67533 2.66954 2.06924 2.67128 2.06775 2.05071 2.66521 2.06678 2.66149 2.06612 2.05369 1.76407 2.08031 1.90358 2.29894 1.78073 1.80191 1.88317 1.96924 1.88590 1.91584 1.90046 1.90790 1.95478 1.82575 1.82049 2.02023 1.89332 1.93888 1.94641 1.94817 1.90846 1.89760 1.88297 1.87784 1.94086 1.94470 1.90742 1.89511 1.87759 1.89643 1.94056 1.91450 1.94521 1.88392 1.89878 1.87880 2.09362 2.18384 2.00560 2.11406 2.07314 2.09451 2.09766 2.09896 2.08635 2.09841 2.09199 2.09276 1.92371 2.18048 2.17889 2.07415 2.10572 2.10316 2.07407 2.10439 2.10462 2.01484 2.12057 2.14777 2.07627 2.07950 2.12741 -2.30177 1.78013 -0.25767 1.14696 -2.05296 3.11632 -0.00004 -0.03531 3.09010 3.07433 -0.08345 0.00051 -3.12638 -3.11157 0.04473 -0.00045 -3.14045 -0.00073 3.12618 0.00076 3.14073 -3.02829 -0.93748 1.25502 -0.90878 1.18203 -2.90865 1.20264 -2.98974 -0.79723 1.16424 -0.96220 -3.03793 -0.98811 -3.11455 1.09291 -3.07611 1.08063 -0.99509 1.06967 -1.04725 3.13993 -3.11262 1.05365 -1.04235 -1.02917 3.13710 1.04109 -1.06574 3.13501 1.05602 -3.10684 1.09391 -0.98508 1.08342 -0.99902 -3.07801 1.54697 -1.57748 -0.61283 2.54591 -2.78188 0.37685 3.09839 -0.02059 0.01583 -3.10314 -3.08501 0.06414 -0.00108 -3.13511 -0.01760 -3.14023 3.10155 -0.02109 -0.01145 -3.13797 3.12258 -0.00395 -3.13430 0.00488 -0.01163 3.12754 -3.13439 0.00962 -0.00787 3.13614 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000054 0.000015 0.006955 0.001328 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.644153e-07 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 1 2 2 3 4 4 4 5 6 6 7 7 7 7 8 8 9 9 9 10 10 10 11 11 11 13 13 14 14 15 15 16 17 17 18 18 19 20 8 13 12 5 12 16 19 16 19 8 9 10 11 12 21 22 23 24 25 26 27 28 29 30 14 15 17 31 18 32 33 20 34 20 35 36 1.8189 1.9478 1.8412 1.2455 1.4142 1.4571 1.4025 1.3515 1.3431 1.4041 1.5631 1.5574 1.5517 1.5525 1.527 1.1023 1.1031 1.1073 1.105 1.1057 1.1014 1.1056 1.1051 1.1048 1.1079 1.4172 1.4158 1.4126 1.095 1.4136 1.0942 1.0852 1.4104 1.0937 1.4084 1.0934 1.0868 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 5 5 12 4 16 8 8 8 9 9 10 2 2 2 7 7 12 7 7 7 22 22 23 7 7 7 25 25 26 7 7 7 28 28 29 3 3 4 2 2 14 13 13 17 13 13 18 4 4 6 14 14 20 15 15 20 5 5 6 1 1 17 2 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 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 13 12 16 16 19 19 9 10 11 10 11 11 7 12 21 12 21 21 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 4 8 8 14 15 15 17 31 31 18 32 32 6 33 33 20 34 34 20 35 35 6 36 36 17 18 18 101.0724 119.1945 109.0633 131.7231 102.0347 103.2471 107.8972 112.839 108.05 109.7719 108.887 109.3079 112.0052 104.6121 104.31 115.7574 108.4713 111.0787 111.526 111.6219 109.3494 108.7234 107.8798 107.592 111.204 111.4285 109.2847 108.5752 107.5773 108.6613 111.1859 109.69 111.4558 107.9448 108.7895 107.6455 119.9576 125.1283 114.9069 121.1312 118.7848 119.9996 120.1909 120.2577 119.5389 120.2327 119.8594 119.9064 110.22 124.9275 124.847 118.8435 120.6481 120.4993 118.8395 120.571 120.5838 115.4348 121.5058 123.0593 118.9649 119.151 121.8839 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 13 8 8 12 16 5 5 16 16 5 5 12 12 4 4 19 19 16 16 9 9 9 10 10 10 11 11 11 8 8 8 10 10 10 11 11 11 8 8 8 9 9 9 11 11 11 8 8 8 9 9 9 10 10 10 2 2 7 7 21 21 2 2 15 15 2 2 14 14 13 13 31 31 13 13 32 32 14 14 34 34 15 15 35 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 8 8 8 13 13 5 5 12 12 12 12 16 16 16 16 19 19 16 16 19 19 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 7 12 21 14 15 19 19 3 8 3 8 6 33 6 33 6 36 4 33 5 36 2 12 21 2 12 21 2 12 21 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 3 4 3 4 3 4 17 31 17 31 18 32 18 32 20 34 20 34 20 35 20 35 1 18 1 18 1 17 1 -131.8286 102.0333 -14.7152 65.7407 -117.6014 178.5876 -0.0054 -1.9311 177.1466 176.287 -4.6353 0.0611 -179.1198 -178.2931 2.526 -0.0516 -179.9207 -0.0858 179.0959 0.0886 179.9554 -173.5336 -53.7247 71.88 -52.0853 67.7236 -166.6717 68.8849 -171.3062 -45.7015 66.7132 -55.1255 -174.0573 -56.6208 -178.4594 62.6088 -176.2466 61.9147 -57.0171 61.2505 -60.0358 179.8655 -178.3691 60.3445 -59.7541 -59.0009 179.7128 59.6141 -61.0958 179.5862 60.4709 -178.0387 62.6433 -56.4719 62.0475 -57.2705 -176.3857 88.6218 -90.4012 -35.1388 145.8382 -159.4012 21.5758 177.5236 -1.1841 0.9059 -177.8019 -176.7567 3.681 -0.0599 -179.6222 -1.0104 -179.9207 177.7067 -1.2036 -0.6549 -179.7919 178.9072 -0.2298 -179.5769 0.2846 -0.6649 179.1966 -179.5922 0.5466 -0.4553 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 293.6872999999998 AuxInfo=1/0/N:9,10,11,17,18,14,15,19,16,20,13,8,12,7,1,6,5,4,3,2/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,16.2,17.2,19.1/rA:36ClSO1NN2N2CCCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;;;s2s7;s7;s7;s7;s3s4s8;s2;s13;s13;s4s6;s14;s15;s5s6;s1s17s18;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.236533 0.000000 8.329544 3.211055 0.000000 6.742023 3.504389 2.307249 0.000000 7.530937 4.717051 2.775618 1.376351 0.000000 5.880622 5.132134 4.535890 2.256581 2.297928 0.000000 8.266794 2.771063 3.007681 3.770614 4.898575 5.683518 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2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 0.74382 1.22404 0.97438 1.00994 1.08877 0.92464 1.78516 1.80261 1.80116 0.22810 0.22732 0.22712 0.70697 0.92186 0.90701 0.55818 0.95412 0.90339 0.74103 1.22736 0.97783 1.00688 1.07158 0.88413 1.79133 1.80103 1.80503 0.21140 0.21072 0.20952 0.61789 0.73066 0.79010 0.27393 0.63517 0.69314 1.13246 0.85914 0.97964 0.83057 1.10144 1.23894 1.06663 0.29869 0.37889 0.22253 1.15942 0.83073 0.84879 0.73700 1.03631 0.96142 1.02454 0.24903 0.11083 0.25361 1.16002 0.83007 0.90995 0.81516 1.01876 0.81781 1.00140 0.19561 -0.00510 0.24955 1.15990 0.83023 0.89806 0.76897 1.03406 0.90676 0.94712 0.31591 0.02074 0.22593 1.17439 0.81400 0.72889 0.45628 0.81574 0.86963 0.87612 -0.01429 -0.02353 -0.03316 1.17433 0.81385 0.70799 0.80983 0.90304 0.83554 0.89212 0.18125 0.11737 0.28404 1.17422 0.81423 0.72384 0.71243 0.90912 0.89219 0.92320 0.20348 0.16537 0.22238 1.17419 0.81425 0.72073 0.71975 0.90898 0.93203 0.89371 0.19305 0.23335 0.16305 1.17423 0.81422 0.72494 0.70027 0.92907 0.90067 0.89160 0.23334 0.18088 0.17355 1.17456 0.81382 0.79675 0.21445 0.77994 0.84285 0.85949 0.07596 0.06773 0.07417 1.17430 0.81395 0.73974 0.58746 0.87529 0.85581 0.90175 0.00167 0.20873 0.09951 1.17439 0.81399 0.75573 0.51734 0.92735 0.80726 0.88516 0.04099 0.20441 0.07847 1.17440 0.81397 0.75810 0.51606 0.90973 0.79966 0.90584 -0.08341 0.18667 0.23382 1.17445 0.81420 0.78783 0.41905 0.79343 0.93274 0.83578 0.14296 0.07770 0.15845 1.17436 0.81405 0.75396 0.50902 0.90767 0.81565 0.90544 -0.03525 0.17991 0.17116 1.17436 0.81405 0.75510 0.50226 0.93474 0.81579 0.87700 0.09580 0.17974 0.03153 1.17446 0.81422 0.79101 0.46899 0.81479 0.94143 0.80994 0.15852 0.13940 0.17972 1.17439 0.81398 0.75765 0.60719 0.81268 0.86606 0.91607 -0.04587 0.18039 0.06578 0.50629 0.18670 0.51316 0.23507 0.51595 0.27152 0.51292 0.26148 0.51405 0.25542 0.50671 0.21111 0.51357 0.27078 0.51218 0.25750 0.51269 0.25698 0.51622 0.27657 0.51410 0.22477 0.51205 0.21345 0.51158 0.19859 0.51256 0.22462 0.51153 0.22398 0.51002 0.21575 -0.5353 2.6845 -2.8033 3.9181 -134.6066 -136.8410 -135.2330 -3.5574 12.4030 -2.9635 0.9536 -1.2808 0.3272 -3.5574 12.4030 -2.9635 -62.7212 -52.1636 -14.1886 1.6528 0.0170 0.8882 16.4833 8.5806 -5.6452 -24.3217 -5743.4210 -2517.9796 -942.0848 -330.9394 403.5089 -307.0565 167.0630 322.3232 242.7704 -1470.9185 -1128.6565 -626.1506 73.9026 142.1987 -90.1217 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 293.6872999999998 AuxInfo=1/0/N:9,10,11,17,18,14,15,19,16,20,13,8,12,7,1,6,5,4,3,2/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,16.2,17.2,19.1/rA:36ClSO1NN2N2CCCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;;;s2s7;s7;s7;s7;s3s4s8;s2;s13;s13;s4s6;s14;s15;s5s6;s1s17s18;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.464425 0.000000 8.906388 3.460997 0.000000 7.108050 3.501654 2.342390 0.000000 7.948480 4.661519 2.773444 1.414152 0.000000 6.196139 5.075512 4.563469 2.252381 2.329859 0.000000 8.358792 2.918695 3.036045 3.841732 5.032912 5.750585 0.000000 7.160538 1.947835 2.464094 2.515723 3.826401 4.364230 1.563060 0.000000 9.218594 4.296291 3.252189 4.024022 5.030173 5.812141 1.557424 2.522881 0.000000 9.390879 3.242611 3.105446 4.663178 5.647343 6.790195 1.551682 2.594929 2.543278 0.000000 8.008298 3.348796 4.534668 4.942064 6.263703 6.535602 1.552525 2.521368 2.530077 2.532018 0.000000 7.754142 2.761616 1.245503 1.457070 2.476494 3.681960 2.617123 1.527007 2.999060 3.232350 3.926247 0.000000 4.624729 1.841245 4.729656 3.782266 4.964342 4.518959 4.146502 2.926055 5.330511 4.893886 4.185082 3.712141 0.000000 4.103521 2.845491 5.651933 4.577615 5.866574 5.038149 4.395556 3.451238 5.474932 5.387377 3.974246 4.534249 1.417210 0.000000 4.104715 2.811576 5.267826 4.033999 4.920879 4.301803 5.355838 3.972973 6.456775 6.001939 5.566237 4.324840 1.415756 2.453416 0.000000 5.990354 3.881787 3.686380 1.402504 2.293997 1.343147 4.457262 3.053918 4.658654 5.548192 5.204332 2.609628 3.480407 3.992679 3.618136 0.000000 2.789659 4.159774 6.838915 5.425366 6.602783 5.317230 5.730670 4.732160 6.682080 6.789362 5.241100 5.669542 2.453084 1.412648 2.835547 4.540210 0.000000 2.790660 4.137139 6.531802 4.985898 5.788564 4.639408 6.504440 5.133271 7.518672 7.291220 6.538883 5.511891 2.453133 2.836108 1.413566 4.228356 2.463997 0.000000 7.403190 5.393682 4.067084 2.150238 1.351545 1.404101 5.963456 4.646466 5.930640 6.769163 7.017126 3.538215 5.241837 6.005579 4.980790 2.154034 6.466488 5.539180 0.000000 1.818894 4.645736 7.198924 5.584061 6.551601 5.121267 6.637736 5.420224 7.592594 7.604428 6.380266 6.066364 2.805837 2.430445 2.429502 4.630235 1.410381 1.408424 6.241742 0.000000 6.428978 2.463850 3.320746 2.590978 3.998210 3.933423 2.179456 1.102311 2.835890 3.517232 2.616194 2.181191 2.701389 2.858895 3.787015 2.597691 3.999264 4.718728 4.525591 4.780446 0.000000 9.723462 4.602413 2.624484 3.739450 4.487427 5.644586 2.214326 2.832771 1.103129 2.778854 3.506299 2.717876 5.749966 6.109504 6.719463 4.622619 7.314253 7.841741 5.507476 8.079365 3.325786 0.000000 8.743415 4.620373 3.779302 3.904216 4.954199 5.337789 2.218705 2.739165 1.107315 3.521203 2.807973 3.240673 5.288375 5.243562 6.388131 4.242724 6.299593 7.293151 5.636401 7.231600 2.613086 1.796455 0.000000 10.064668 5.100135 4.159666 5.125701 6.094144 6.892699 2.187922 3.487543 1.105003 2.795219 2.731897 4.054915 6.198813 6.231283 7.401728 5.744382 7.444741 8.459441 7.009760 8.454943 3.791346 1.785054 1.785163 0.000000 9.064885 2.788208 3.604207 5.020079 6.036884 7.088444 2.207146 2.873012 3.517659 1.105732 2.780226 3.644673 4.518131 5.087308 5.596027 5.832981 6.497582 6.904799 7.122595 7.265134 3.792964 3.813283 4.389196 3.800930 0.000000 9.841819 3.577056 2.409856 4.390632 5.142829 6.620499 2.206733 2.865050 2.804854 1.101436 3.505810 2.940934 5.294799 5.989921 6.225222 5.490116 7.372176 7.569141 6.375321 8.043259 3.900310 2.587724 3.821324 3.175532 1.792128 0.000000 10.247093 4.251531 4.019064 5.636156 6.601192 7.738858 2.182486 3.541015 2.769064 1.105606 2.755844 4.218459 5.840352 6.176882 7.017668 6.491645 7.566551 8.272196 7.727032 8.486880 4.336609 3.094717 3.797167 2.563526 1.784203 1.792992 0.000000 7.548183 2.887475 4.897791 5.252206 6.596928 6.798668 2.207182 2.779413 3.507173 2.804931 1.105095 4.259824 3.681431 3.477166 5.076064 5.459884 4.776216 6.045177 7.326499 5.899408 2.922000 4.379777 3.817996 3.765832 2.597853 3.820520 3.144360 0.000000 9.003143 4.317274 5.200566 5.878047 7.143547 7.532384 2.187831 3.490798 2.782838 2.742662 1.104757 4.774119 5.254893 4.994568 6.642027 6.215121 6.220965 7.614756 7.957326 7.412825 3.658790 3.779216 3.184898 2.524267 3.080678 3.763820 2.503086 1.787182 0.000000 7.486748 3.791677 4.981652 4.914141 6.276897 6.188972 2.212696 2.779392 2.759912 3.510915 1.107876 4.172681 4.170243 3.666032 5.537347 4.902876 4.761159 6.325973 6.846295 5.979888 2.413935 3.802394 2.579977 3.039652 3.820877 4.379659 3.762390 1.799252 1.786026 0.000000 4.961860 2.988221 5.685568 4.899366 6.275876 5.611678 3.856772 3.282309 4.924821 4.907599 3.123075 4.612348 2.184359 1.094999 3.446876 4.444304 2.172517 3.930682 6.542085 3.423148 2.681074 5.707117 4.705702 5.542385 4.666014 5.659756 5.553460 2.635379 4.068381 2.753549 0.000000 4.967147 2.924792 4.959853 3.922264 4.572361 4.349344 5.594141 4.178076 6.687003 6.030204 6.047513 4.209241 2.178121 3.443907 1.094211 3.792522 3.929689 2.176656 4.734052 3.423946 4.233404 6.788431 6.737889 7.661635 5.600600 6.078487 7.097765 5.583154 7.101683 6.161961 4.350295 0.000000 5.282342 3.626663 4.212950 2.210765 3.336911 2.155779 4.219793 2.876593 4.554708 5.465121 4.653520 3.000389 2.913631 3.102115 3.288748 1.085198 3.601094 3.778114 3.211908 3.895265 2.098310 4.774945 4.038764 5.582143 5.683597 5.622825 6.358964 4.848367 5.693816 4.208034 3.513412 3.767622 0.000000 2.919398 5.028369 7.651014 6.237862 7.448424 6.034564 6.234989 5.417107 7.089517 7.376748 5.525666 6.460683 3.448030 2.183334 3.929187 5.281690 1.093703 3.451507 7.264078 2.179706 4.585602 7.822916 6.611996 7.756292 7.129787 8.050427 8.049668 5.105374 6.407083 4.899275 2.510135 5.023351 4.262646 0.000000 2.923300 4.993931 7.153027 5.540392 6.123517 4.933170 7.450732 6.021087 8.432428 8.175522 7.581502 6.206028 3.446908 3.929431 2.183051 4.788828 3.452094 1.093351 5.738245 2.178548 5.658225 8.669450 8.210611 9.408636 7.775287 8.362448 9.191116 7.092418 8.663375 7.387287 5.023983 2.515221 4.512507 4.350339 0.000000 8.034587 6.404128 4.898860 3.199642 2.131414 2.194857 7.000187 5.711234 6.894205 7.745439 8.090579 4.528885 6.224219 7.006987 5.818512 3.198805 7.373990 6.266313 1.086775 7.021553 5.610670 6.387355 6.597634 7.953134 8.107798 7.272845 8.694414 8.407865 9.015463 7.917625 7.589310 5.485254 4.222897 8.165946 6.308564 0.000000 0.4038120 0.1853705 0.1457893 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 238 239 240 240 240 MxSgAt= 36 MxSgA2= 36. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12880 NPrTT= 64012 LenC2= 11303 LenP2D= 35382. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 8.68D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 239 239 239 239 239 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1639.00149885426 -1638.86240306246 0.139095791801 -1639.29264449430 -0.430241431846 -1639.34872569848 -0.056081204181 -1639.42834871458 -0.079623016097 -1639.43273967514 -0.004390960557 -1639.43329534702 -0.000555671878 -1639.43336232937 -0.000066982358 -1639.43337470123 -0.000012371861 -1639.43339553137 -0.000020830134 -1639.43339621410 -0.000000682735 -1639.43339639033 -0.000000176228 -1639.43339797796 -0.000001587630 -1639.43339806929 -0.000000091326 -1639.43339807068 -0.000000001389 -1639.43339807111 -0.000000000437 -1639.43339807112 -0.000000000004 -1639.43339807112 0.000000000002 -1639.43339807 18 1.634345488730e+03 -7.528941411968e+03 2.419299103513e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 206110 IEndB= 206110 NGot= 402653184 MDV= 402525467 LenX= 402525467 LenY= 402463522 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. Integral accuracy reduced to 1.0D-05 until final iterations. -2.10584653e-01 1.05614890e+00 -1.10290081e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 17 16 8 7 7 7 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 0.043400129 -0.001363910 -0.015060854 -0.010692706 0.033794668 0.028039765 -0.041832573 -0.010606695 0.058381880 0.019189280 0.006676099 -0.021377054 -0.009027969 -0.019174777 0.020463012 0.005843243 -0.006226581 -0.001644394 0.000666769 -0.003061738 -0.003822780 -0.016940374 -0.013459253 -0.019379827 -0.005299667 -0.003857038 0.001746008 -0.006611851 -0.000041328 0.011880552 -0.001789579 0.004883722 -0.000689180 0.041227511 -0.011455286 -0.054342032 0.006911133 -0.000553028 -0.001230113 -0.000029868 0.003962428 -0.008994829 0.006605360 -0.004770589 0.007816046 -0.013554619 -0.006509708 0.012205871 -0.000488162 0.003444372 -0.007304382 0.004058653 -0.004026044 0.006295896 0.000607711 0.026345608 -0.014402673 -0.020887274 0.000305352 0.007566041 -0.001689297 0.001710698 0.009012599 0.000416877 -0.002842720 0.003680390 0.005299778 -0.002769717 -0.006752215 -0.004424216 0.003919836 -0.001554531 0.003804577 0.005229711 -0.000022609 0.000104030 -0.000787035 -0.000930196 -0.005646762 0.001171417 -0.004743402 0.003872905 0.003508118 0.003263222 -0.005816638 0.000139784 0.000039320 0.003832821 -0.004636822 -0.006938820 -0.002105517 0.001068143 0.000130686 -0.001541902 0.000668118 -0.000065128 0.002339687 0.000902797 -0.002442466 0.001273170 0.000984782 -0.001920168 0.001548063 -0.000607613 0.000247114 -0.002622726 -0.001965770 0.002849252 0.058381880 0.013561615 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1639.45729842088 -1639.45732557812 -0.000027157242 -1639.45732567504 -0.000000096916 -1639.45732578097 -0.000000105933 -1639.45732583845 -0.000000057481 -1639.45732584406 -0.000000005607 -1639.45732584420 -0.000000000141 -1639.45732584422 -0.000000000019 -1639.45732584422 -0.000000000001 -1639.45732584 9 1.633314365038e+03 -7.450485862244e+03 2.380642619196e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 206110 IEndB= 206110 NGot= 402653184 MDV= 402525467 LenX= 402525467 LenY= 402463522 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 /mnt/data/applications/G09/g09/l716.exe) alpha 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.719180 -88.113974 -18.784346 -14.108683 -14.052120 -14.023648 -10.049761 -9.992272 -9.990392 -9.973218 -9.967451 -9.967056 -9.946280 -9.945891 -9.943902 -9.943772 -9.943585 -9.899606 -9.897684 -9.885800 -9.198173 -7.714457 -7.024015 -7.010226 -7.009743 -5.737909 -5.733229 -5.723235 -1.021667 -0.984554 -0.847977 -0.833576 -0.802948 -0.788819 -0.773700 -0.727684 -0.715329 -0.687591 -0.644344 -0.630921 -0.625287 -0.615292 -0.588225 -0.580785 -0.554185 -0.545129 -0.508902 -0.482807 -0.480178 -0.450071 -0.448687 -0.441846 -0.437688 -0.424610 -0.415266 -0.412370 -0.404252 -0.401816 -0.392067 -0.381267 -0.376949 -0.372541 -0.351306 -0.349267 -0.344393 -0.337920 -0.328975 -0.325958 -0.312380 -0.307050 -0.302187 -0.290044 -0.288798 -0.284153 -0.281947 -0.266833 -0.262319 -0.256653 -0.247911 -0.233108 -0.217216 -0.116003 -0.076572 -0.075066 -0.044719 -0.030618 -0.020216 -0.008030 0.008847 0.044577 0.064493 0.067072 0.082129 0.086991 0.094570 0.103286 0.108666 0.112544 0.116138 0.120703 0.123519 0.129675 0.131711 0.134682 0.149236 0.157107 0.161569 0.164386 0.170464 0.178746 0.179894 0.185959 0.188819 0.201799 0.208906 0.219110 0.222393 0.228062 0.237473 0.252160 0.256786 0.263015 0.271927 0.275110 0.277021 0.280761 0.286754 0.300108 0.304309 0.309191 0.316249 0.323062 0.325925 0.336529 0.341403 0.350034 0.353122 0.354854 0.364710 0.367644 0.377824 0.379227 0.385649 0.387573 0.392058 0.403360 0.404813 0.412793 0.417042 0.438031 0.448796 0.454207 0.463914 0.474388 0.478684 0.484894 0.494468 0.499722 0.510189 0.517242 0.518897 0.536847 0.549263 0.554099 0.564665 0.580507 0.592201 0.600220 0.604955 0.628856 0.638842 0.645495 0.661806 0.675580 0.686714 0.701621 0.720532 0.736162 0.751753 0.770378 0.771111 0.785338 0.802937 0.809624 0.830623 0.850880 0.879524 0.899677 0.920794 0.932680 0.950157 0.953613 0.974866 0.994148 1.002538 1.022326 1.031918 1.041981 1.062903 1.085320 1.095169 1.108647 1.118373 1.127083 1.154009 1.162387 1.171079 1.182306 1.205761 1.239620 1.265539 1.282870 1.299362 1.322083 1.337650 1.367445 1.369489 1.407713 1.448347 1.698056 5.143887 5.180560 5.283784 5.859510 5.890763 5.894133 7.499319 8.787399 22.257076 22.380082 22.437985 22.452830 22.487865 22.531354 22.537368 22.595548 22.626623 22.635356 22.643663 22.650594 22.669643 22.744462 31.412047 31.447629 31.479587 41.527931 191.755298 217.687230 137.016884 121.096040 29.116142 22.044098 22.047986 22.046986 15.956721 15.954620 15.956713 15.956445 15.953936 15.955858 15.954828 15.954825 15.954869 15.961214 15.955016 15.956143 15.956249 15.956034 21.398106 18.393581 20.478977 20.497567 20.497751 17.453543 17.460892 17.473641 2.025453 2.454646 2.181889 1.797891 1.916102 2.220666 1.678222 1.968249 1.620110 1.816105 1.976015 1.436776 1.394616 1.844685 1.477834 1.677065 1.610696 1.636877 1.382745 1.446422 1.386449 1.412019 1.396388 1.406944 1.415182 1.173603 1.369218 1.194654 1.849665 1.428705 1.357706 1.348940 1.590852 1.288442 1.412253 1.230797 1.333825 1.355219 1.120157 1.570388 1.476859 1.468421 1.321300 1.704365 2.057513 2.383989 1.850242 1.404686 1.294201 2.142007 1.819989 2.088459 2.035015 2.021489 1.567693 1.499572 2.083442 2.596787 1.943303 2.125876 2.274071 1.509767 1.903360 1.690217 1.800729 1.207914 1.520089 1.567505 1.329905 1.577837 1.173722 1.306935 1.294508 1.269601 1.486426 1.453580 1.052095 1.034651 1.218848 1.359997 1.281206 1.314629 1.319703 1.214659 1.202457 1.274213 1.692766 1.538687 1.677192 1.482991 1.513856 1.739235 1.616864 1.243981 1.147376 1.321862 1.542877 1.406550 1.592206 1.390243 1.454209 1.534313 1.483382 1.936008 1.734363 2.101357 1.777431 2.524416 1.861286 1.804719 1.894850 1.864557 1.883441 1.359965 2.178669 1.877690 1.565048 2.026250 2.331623 1.944853 2.330686 1.951245 2.701950 2.010441 3.014209 1.869892 3.206735 2.499571 2.038211 2.298265 2.242753 2.384114 2.309457 2.097367 2.056877 2.096268 2.167048 2.946667 2.178818 2.551782 2.275256 2.202841 2.506168 2.354262 2.420054 3.012111 2.629395 2.595238 2.439597 2.606410 2.474087 2.499256 2.842513 2.613522 2.443380 2.677392 2.459107 2.727612 2.814862 2.823971 2.903434 3.030272 3.043616 3.031958 2.974461 2.910012 2.947776 3.022356 2.956495 3.081462 2.896411 3.068853 3.061778 2.878053 3.044270 2.697137 2.700731 2.751415 2.725450 2.905376 2.713512 3.003403 2.727004 2.935947 2.899916 3.499416 3.236473 3.575531 3.008659 3.734323 3.121784 5.208640 13.885860 13.832596 13.862041 16.518225 16.514069 16.579826 29.790226 34.853941 57.405851 57.407044 57.399372 57.402627 57.406024 57.404100 57.408291 57.394670 57.395343 57.398417 57.391238 57.396249 57.381310 57.382433 80.094066 80.053847 80.067049 105.842969 495.338079 561.913726 1.633314365038D+03 PT7297.100S 2017-10-10T20:42:41.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 Cl S O N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H 0.011411 0.321265 -0.108928 -0.211673 0.006776 -0.107665 0.335920 -0.719354 -0.740468 -0.753077 -0.722774 0.300299 -0.258215 -0.205087 -0.214839 -0.136583 -0.195969 -0.180383 -0.292483 -0.148325 0.307006 0.251769 0.212533 0.225602 0.230529 0.282181 0.215654 0.230324 0.230333 0.207211 0.261132 0.274502 0.289832 0.262820 0.264491 0.274233 0.00000 -14.02365 -10.04976 -9.99227 -9.99039 -9.97322 -9.96745 -9.96706 -9.94628 -9.94589 -9.94390 -9.94377 -9.94358 -9.89961 -9.89768 -9.88580 -9.19817 -7.71446 -7.02402 -7.01023 -7.00974 -5.73791 -5.73323 -5.72323 -1.02167 -0.98455 -0.84798 -0.83358 -0.80295 -0.78882 -0.77370 -0.72768 -0.71533 -0.68759 -0.64434 -0.63092 -0.62529 -0.61529 -0.58823 -0.58078 -0.55419 -0.54513 -0.50890 -0.48281 -0.48018 -0.45007 -0.44869 -0.44185 -0.43769 -0.42461 -0.41527 -0.41237 -0.40425 -0.40182 -0.39207 -0.38127 -0.37695 -0.37254 -0.35131 -0.34927 -0.34439 -0.33792 -0.32897 -0.32596 -0.31238 -0.30705 -0.30219 -0.29004 -0.28880 -0.28415 -0.28195 -0.26683 -0.26232 -0.25665 -0.24791 -0.23311 -0.21722 -0.11600 -0.07657 -0.07507 -0.04472 -0.03062 -0.02022 -0.00803 0.00885 0.04458 0.06449 0.06707 0.08213 0.08699 0.09457 0.10329 0.10867 0.11254 0.11614 0.12070 0.12352 0.12968 0.13171 0.13468 0.14924 0.15711 0.16157 0.16439 0.17046 0.17875 0.17989 0.18596 0.18882 0.20180 0.20891 0.21911 0.22239 0.22806 0.23747 0.25216 0.25679 0.26301 0.27193 0.27511 0.27702 0.28076 0.28675 0.30011 0.30431 0.30919 0.31625 0.32306 0.32593 0.33653 0.34140 0.35003 0.35312 0.35485 0.36471 0.36764 0.37782 0.37923 0.38565 0.38757 0.39206 0.40336 0.40481 0.41279 0.41704 0.43803 0.44880 0.45421 0.46391 0.47439 0.47868 0.48489 0.49447 0.49972 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2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 0.74384 1.22401 0.97466 1.01033 1.08992 0.92768 1.78543 1.80255 1.79945 0.22858 0.22771 0.22754 0.70385 0.91668 0.88159 0.62517 0.97293 0.89382 0.74108 1.22727 0.97896 1.00655 1.07902 0.89623 1.79057 1.80237 1.80100 0.21190 0.21084 0.21069 0.60146 0.74250 0.73060 0.34670 0.71934 0.64950 1.13256 0.85908 0.98267 0.85498 1.08845 1.25250 1.02538 0.29288 0.39169 0.27289 1.15940 0.83076 0.84820 0.72849 1.03304 0.97381 1.02245 0.20702 0.15862 0.24520 1.16017 0.82990 0.92253 0.83365 1.01348 0.80135 0.97968 0.17465 0.02633 0.23969 1.15992 0.83019 0.90170 0.76982 1.04139 0.90079 0.94193 0.30672 0.03811 0.20571 1.17443 0.81403 0.72732 0.48118 0.82064 0.85911 0.86542 -0.01426 -0.01802 -0.00239 1.17446 0.81384 0.71099 0.81766 0.89380 0.81295 0.86464 0.17488 0.13758 0.21926 1.17426 0.81426 0.72301 0.72019 0.90093 0.89647 0.90719 0.19511 0.17791 0.20412 1.17424 0.81427 0.72206 0.71678 0.89561 0.92991 0.88642 0.18388 0.23312 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0.22155 0.50979 0.20478 0.51031 0.22702 0.50985 0.22552 0.50980 0.21790 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 Cl S O N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.035736 0.253402 -0.153068 -0.206992 0.018565 -0.096296 0.292545 -0.620063 -0.713435 -0.713402 -0.703121 0.302653 -0.226644 -0.194289 -0.228109 -0.132460 -0.203597 -0.184852 -0.289623 -0.100258 0.292540 0.253350 0.203664 0.219386 0.223338 0.269949 0.206055 0.229490 0.225405 0.196885 0.262535 0.267151 0.285429 0.262674 0.264629 0.272302 0.00000 -1.92949376e-01 1.10896087e+00 -1.04070841e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4904 2.8187 -2.6452 3.8965 -138.1031 -139.3584 -134.6556 -6.4591 15.1149 -1.0918 -0.7307 -1.9861 2.7168 -6.4591 15.1149 -1.0918 -55.0200 -44.1481 -13.3056 1.2934 6.8433 5.2619 17.4046 10.9244 -4.6431 -22.3266 -5961.3766 -2705.4980 -1079.2387 -465.6901 553.3101 -425.5235 235.4248 407.7544 306.9722 -1550.1959 -1190.9246 -674.3362 120.7805 192.4469 -132.3190 0 -1639.4573258 5.728E-9 2.031E-5 -0.5432686,-1.4765875,2.019856,-4.8021791,11.2375448,-0.8117404 C01 [X(C14H16Cl1N3O1S1)] -0.1929494 1.1089609 -1.0407084 @ 0.000011489 -0.000010438 -0.000006391 -0.000021954 -0.000006721 -0.000003564 -0.000004068 0.000017944 -0.000030374 0.000016222 -0.000057339 0.000048745 -0.000024078 0.000028130 0.000042070 0.000035904 0.000016766 0.000031918 0.000009363 -0.000010178 -0.000000800 -0.000011836 -0.000022623 -0.000007461 0.000010378 0.000015950 0.000017480 0.000020072 0.000004310 -0.000002878 0.000002647 -0.000013113 -0.000016115 -0.000000095 0.000040835 0.000015636 0.000064312 -0.000004533 -0.000014998 -0.000038384 0.000004493 0.000010103 -0.000036516 -0.000002165 0.000009674 -0.000020695 -0.000040391 -0.000017627 0.000027025 0.000007648 -0.000019840 0.000042878 -0.000010672 -0.000006985 -0.000030063 0.000042248 -0.000072591 -0.000049548 -0.000013452 0.000028768 -0.000004911 0.000006194 0.000001441 0.000011865 0.000007042 0.000009137 0.000001099 -0.000000430 -0.000001515 -0.000001138 0.000012352 -0.000002213 0.000003327 0.000005554 -0.000007511 -0.000002997 -0.000006359 0.000002025 -0.000010746 0.000004358 0.000000244 -0.000002723 0.000001760 -0.000000451 -0.000000945 0.000017118 -0.000003240 0.000001088 -0.000003652 0.000000452 0.000005651 -0.000007973 -0.000005843 0.000007011 0.000004637 0.000001884 0.000002710 -0.000020485 -0.000005796 0.000000572 -0.000008318 -0.000002887 -0.000001149 -0.000002682 0.000001786 -0.000011770 0.000004185 0.000007721 293.6872999999998 AuxInfo=1/0/N:9,10,11,17,18,14,15,19,16,20,13,8,12,7,1,6,5,4,3,2/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,16.2,17.2,19.1/rA:36ClSO1NN2N2CCCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;;;s2s7;s7;s7;s7;s3s4s8;s2;s13;s13;s4s6;s14;s15;s5s6;s1s17s18;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000185312 EM64L-G09RevD.01 10-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C14H16ClN3OS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 293.6872999999998 0 1 AuxInfo=1/0/N:9,10,11,17,18,14,15,19,16,20,13,8,12,7,1,6,5,4,3,2/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,16.2,17.2,19.1/rA:36ClSO1NN2N2CCCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;;;s2s7;s7;s7;s7;s3s4s8;s2;s13;s13;s4s6;s14;s15;s5s6;s1s17s18;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11740.inp" -scrdir="/scratch/" chk=000185312-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000185312 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 35 32 16 14 14 14 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 34.9688527 31.9720718 15.9949146 14.0030740 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 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 0 2 2 2 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 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 /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000373 0.000088 0.080498 0.028458 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.308902e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1797.0715370217 248 568 248 81 81 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 293.6872999999998 AuxInfo=1/0/N:9,10,11,17,18,14,15,19,16,20,13,8,12,7,1,6,5,4,3,2/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,16.2,17.2,19.1/rA:36ClSO1NN2N2CCCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;;;s2s7;s7;s7;s7;s3s4s8;s2;s13;s13;s4s6;s14;s15;s5s6;s1s17s18;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.464425 0.000000 8.906389 3.460998 0.000000 7.108051 3.501655 2.342389 0.000000 7.948481 4.661520 2.773444 1.414152 0.000000 6.196140 5.075512 4.563469 2.252381 2.329859 0.000000 8.358793 2.918696 3.036046 3.841732 5.032913 5.750584 0.000000 7.160538 1.947835 2.464094 2.515723 3.826401 4.364230 1.563061 0.000000 9.218594 4.296291 3.252189 4.024023 5.030174 5.812141 1.557423 2.522881 0.000000 9.390880 3.242612 3.105447 4.663179 5.647344 6.790195 1.551683 2.594930 2.543278 0.000000 8.008299 3.348796 4.534668 4.942064 6.263703 6.535602 1.552525 2.521368 2.530077 2.532018 0.000000 7.754142 2.761616 1.245503 1.457070 2.476494 3.681960 2.617123 1.527007 2.999060 3.232350 3.926247 0.000000 4.624730 1.841244 4.729656 3.782266 4.964342 4.518959 4.146503 2.926054 5.330510 4.893886 4.185082 3.712140 0.000000 4.103522 2.845490 5.651933 4.577615 5.866574 5.038149 4.395556 3.451238 5.474932 5.387378 3.974247 4.534248 1.417210 0.000000 4.104716 2.811575 5.267826 4.033999 4.920879 4.301803 5.355839 3.972972 6.456774 6.001939 5.566237 4.324839 1.415756 2.453415 0.000000 5.990354 3.881787 3.686379 1.402504 2.293997 1.343147 4.457262 3.053918 4.658655 5.548192 5.204332 2.609627 3.480407 3.992680 3.618136 0.000000 2.789659 4.159774 6.838915 5.425367 6.602783 5.317230 5.730671 4.732160 6.682080 6.789363 5.241101 5.669542 2.453084 1.412648 2.835546 4.540210 0.000000 2.790661 4.137139 6.531802 4.985898 5.788564 4.639408 6.504441 5.133271 7.518671 7.291221 6.538883 5.511891 2.453133 2.836108 1.413566 4.228356 2.463996 0.000000 7.403190 5.393682 4.067084 2.150238 1.351545 1.404101 5.963456 4.646466 5.930641 6.769164 7.017127 3.538215 5.241838 6.005580 4.980791 2.154034 6.466488 5.539180 0.000000 1.818895 4.645735 7.198923 5.584062 6.551601 5.121267 6.637737 5.420224 7.592594 7.604428 6.380266 6.066363 2.805837 2.430445 2.429501 4.630235 1.410381 1.408424 6.241742 0.000000 6.428979 2.463849 3.320746 2.590978 3.998210 3.933422 2.179456 1.102311 2.835890 3.517233 2.616195 2.181190 2.701388 2.858895 3.787014 2.597690 3.999264 4.718727 4.525591 4.780446 0.000000 9.723463 4.602413 2.624485 3.739450 4.487427 5.644586 2.214325 2.832772 1.103129 2.778854 3.506298 2.717876 5.749965 6.109504 6.719463 4.622619 7.314253 7.841741 5.507477 8.079365 3.325786 0.000000 8.743416 4.620374 3.779302 3.904216 4.954199 5.337789 2.218704 2.739165 1.107315 3.521203 2.807973 3.240673 5.288374 5.243562 6.388131 4.242724 6.299593 7.293151 5.636401 7.231600 2.613086 1.796455 0.000000 10.064668 5.100135 4.159666 5.125700 6.094144 6.892698 2.187921 3.487543 1.105002 2.795219 2.731896 4.054915 6.198812 6.231283 7.401727 5.744381 7.444741 8.459441 7.009760 8.454942 3.791347 1.785053 1.785162 0.000000 9.064886 2.788208 3.604208 5.020079 6.036885 7.088444 2.207146 2.873012 3.517658 1.105731 2.780226 3.644673 4.518131 5.087309 5.596027 5.832981 6.497582 6.904799 7.122595 7.265134 3.792964 3.813283 4.389196 3.800929 0.000000 9.841819 3.577056 2.409856 4.390631 5.142829 6.620499 2.206733 2.865050 2.804854 1.101436 3.505810 2.940934 5.294799 5.989920 6.225221 5.490116 7.372176 7.569140 6.375321 8.043259 3.900310 2.587724 3.821323 3.175532 1.792128 0.000000 10.247094 4.251531 4.019064 5.636155 6.601192 7.738858 2.182486 3.541015 2.769064 1.105605 2.755844 4.218459 5.840352 6.176882 7.017668 6.491644 7.566552 8.272196 7.727033 8.486880 4.336609 3.094717 3.797167 2.563525 1.784202 1.792992 0.000000 7.548184 2.887475 4.897792 5.252206 6.596929 6.798669 2.207182 2.779413 3.507173 2.804931 1.105096 4.259824 3.681431 3.477166 5.076064 5.459884 4.776217 6.045177 7.326499 5.899409 2.922001 4.379777 3.817997 3.765832 2.597853 3.820519 3.144360 0.000000 9.003144 4.317274 5.200566 5.878046 7.143547 7.532384 2.187830 3.490798 2.782836 2.742662 1.104756 4.774118 5.254892 4.994568 6.642026 6.215120 6.220966 7.614756 7.957326 7.412825 3.658790 3.779216 3.184897 2.524266 3.080678 3.763819 2.503086 1.787182 0.000000 7.486749 3.791677 4.981652 4.914141 6.276897 6.188972 2.212696 2.779392 2.759911 3.510915 1.107876 4.172681 4.170243 3.666032 5.537347 4.902876 4.761159 6.325973 6.846295 5.979887 2.413935 3.802394 2.579976 3.039652 3.820878 4.379659 3.762390 1.799252 1.786027 0.000000 4.961860 2.988221 5.685568 4.899366 6.275876 5.611677 3.856773 3.282309 4.924821 4.907600 3.123075 4.612348 2.184358 1.094999 3.446875 4.444304 2.172518 3.930682 6.542085 3.423148 2.681074 5.707117 4.705701 5.542385 4.666015 5.659756 5.553460 2.635380 4.068381 2.753549 0.000000 4.967148 2.924792 4.959853 3.922265 4.572361 4.349345 5.594141 4.178076 6.687003 6.030205 6.047513 4.209241 2.178122 3.443906 1.094211 3.792521 3.929689 2.176655 4.734053 3.423945 4.233404 6.788431 6.737889 7.661634 5.600601 6.078487 7.097764 5.583154 7.101682 6.161961 4.350295 0.000000 5.282342 3.626663 4.212950 2.210765 3.336911 2.155780 4.219793 2.876592 4.554708 5.465121 4.653520 3.000389 2.913631 3.102114 3.288747 1.085199 3.601093 3.778114 3.211909 3.895265 2.098310 4.774945 4.038763 5.582142 5.683597 5.622824 6.358964 4.848367 5.693815 4.208034 3.513411 3.767622 0.000000 2.919398 5.028368 7.651014 6.237863 7.448423 6.034564 6.234990 5.417107 7.089516 7.376749 5.525667 6.460682 3.448029 2.183334 3.929186 5.281690 1.093703 3.451507 7.264078 2.179707 4.585602 7.822916 6.611996 7.756291 7.129787 8.050427 8.049667 5.105375 6.407083 4.899275 2.510134 5.023351 4.262645 0.000000 2.923301 4.993931 7.153026 5.540393 6.123517 4.933170 7.450732 6.021087 8.432428 8.175523 7.581503 6.206028 3.446908 3.929431 2.183051 4.788828 3.452093 1.093351 5.738245 2.178548 5.658225 8.669450 8.210611 9.408636 7.775287 8.362448 9.191116 7.092419 8.663375 7.387287 5.023983 2.515221 4.512507 4.350339 0.000000 8.034588 6.404129 4.898860 3.199643 2.131413 2.194858 7.000187 5.711234 6.894206 7.745440 8.090580 4.528885 6.224220 7.006987 5.818512 3.198805 7.373990 6.266314 1.086775 7.021554 5.610670 6.387355 6.597634 7.953133 8.107799 7.272845 8.694414 8.407866 9.015463 7.917625 7.589310 5.485255 4.222898 8.165947 6.308564 0.000000 C14H16ClN3OS 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 0 293.6872999999998 AuxInfo=1/0/N:9,10,11,17,18,14,15,19,16,20,13,8,12,7,1,6,5,4,3,2/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,16.2,17.2,19.1/rA:36ClSO1NN2N2CCCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;;;s2s7;s7;s7;s7;s3s4s8;s2;s13;s13;s4s6;s14;s15;s5s6;s1s17s18;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4038119 0.1853705 0.1457893 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12880 NPrTT= 64012 LenC2= 11303 LenP2D= 35382. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 8.68D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 236 236 237 238 239 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1639.02979231487 -1638.81218586873 0.217606446136 -1639.30965910254 -0.497473233807 -1639.38760870472 -0.077949602187 -1639.44983118744 -0.062222482716 -1639.45573205637 -0.005900868933 -1639.45707898784 -0.001346931464 -1639.45717863154 -0.000099643699 -1639.45719812285 -0.000019491310 -1639.45730702462 -0.000108901778 -1639.45730631764 0.000000706985 -1639.45730769448 -0.000001376844 -1639.45730956954 -0.000001875057 -1639.45730988944 -0.000000319902 -1639.45730989272 -0.000000003277 -1639.45730989309 -0.000000000370 -1639.45730989317 -0.000000000085 -1639.45730989318 -0.000000000010 -1639.45730989 18 1.633314498573e+03 -7.450486346984e+03 2.380643001496e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 206518 IEndB= 206518 NGot= 402653184 MDV= 402525059 LenX= 402525059 LenY= 402463114 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. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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. MDV= 402652572 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 790000000 NMat= 111 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 111 NMatS0= 111 NMatT0= 0 NMatD0= 111 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.35D-14 1.00D-09 XBig12= 5.51D+02 8.47D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.35D-14 1.00D-09 XBig12= 2.31D+02 3.03D+00. 108 vectors produced by pass 2 Test12= 1.35D-14 1.00D-09 XBig12= 1.30D+00 1.35D-01. 108 vectors produced by pass 3 Test12= 1.35D-14 1.00D-09 XBig12= 1.13D-03 3.62D-03. 77 vectors produced by pass 4 Test12= 1.35D-14 1.00D-09 XBig12= 2.37D-07 3.51D-05. 14 vectors produced by pass 5 Test12= 1.35D-14 1.00D-09 XBig12= 2.62D-11 3.02D-07. 3 vectors produced by pass 6 Test12= 1.35D-14 1.00D-09 XBig12= 3.61D-15 7.21D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 526 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 203.31 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 273.685 -13.663 189.692 16.102 11.182 146.558 506.572 -29.058 331.224 68.990 32.036 297.227 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5093.200S 2017-10-10T21:04:57.000+02:00 -100.71918 -88.11396 -18.78433 -14.10867 -14.05212 -14.02364 -10.04975 -9.99226 -9.99039 -9.97323 -9.96744 -9.96705 -9.94628 -9.94590 -9.94391 -9.94378 -9.94359 -9.89961 -9.89770 -9.88579 -9.19817 -7.71444 -7.02401 -7.01022 -7.00974 -5.73790 -5.73322 -5.72322 -1.02166 -0.98454 -0.84797 -0.83357 -0.80294 -0.78882 -0.77370 -0.72768 -0.71534 -0.68759 -0.64434 -0.63093 -0.62528 -0.61529 -0.58823 -0.58078 -0.55419 -0.54512 -0.50890 -0.48280 -0.48018 -0.45006 -0.44869 -0.44184 -0.43769 -0.42461 -0.41527 -0.41238 -0.40425 -0.40181 -0.39207 -0.38127 -0.37695 -0.37254 -0.35130 -0.34927 -0.34440 -0.33792 -0.32897 -0.32596 -0.31238 -0.30705 -0.30219 -0.29004 -0.28879 -0.28415 -0.28194 -0.26683 -0.26232 -0.25664 -0.24791 -0.23310 -0.21721 -0.11600 -0.07657 -0.07507 -0.04471 -0.03062 -0.02021 -0.00804 0.00886 0.04458 0.06449 0.06707 0.08213 0.08699 0.09457 0.10329 0.10867 0.11255 0.11614 0.12070 0.12351 0.12969 0.13170 0.13467 0.14925 0.15711 0.16158 0.16439 0.17046 0.17876 0.17989 0.18595 0.18882 0.20180 0.20892 0.21912 0.22240 0.22810 0.23748 0.25217 0.25678 0.26299 0.27192 0.27510 0.27701 0.28075 0.28676 0.30010 0.30432 0.30917 0.31625 0.32306 0.32592 0.33651 0.34140 0.35003 0.35311 0.35485 0.36468 0.36764 0.37783 0.37923 0.38565 0.38759 0.39206 0.40335 0.40480 0.41279 0.41704 0.43803 0.44880 0.45421 0.46392 0.47440 0.47870 0.48489 0.49451 0.49971 0.51019 0.51725 0.51889 0.53686 0.54926 0.55411 0.56469 0.58051 0.59222 0.60023 0.60495 0.62887 0.63887 0.64549 0.66179 0.67558 0.68673 0.70162 0.72049 0.73614 0.75178 0.77040 0.77111 0.78535 0.80292 0.80963 0.83061 0.85087 0.87954 0.89967 0.92077 0.93267 0.95016 0.95359 0.97485 0.99415 1.00254 1.02233 1.03192 1.04198 1.06290 1.08532 1.09515 1.10864 1.11837 1.12708 1.15401 1.16239 1.17108 1.18232 1.20577 1.23962 1.26553 1.28285 1.29934 1.32208 1.33765 1.36743 1.36948 1.40773 1.44835 1.69804 5.14389 5.18057 5.28378 5.85948 5.89075 5.89413 7.49932 8.78740 22.25708 22.38009 22.43800 22.45284 22.48786 22.53136 22.53737 22.59555 22.62662 22.63535 22.64367 22.65060 22.66964 22.74446 31.41205 31.44763 31.47960 41.52795 191.75531 217.68723 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 Cl S O N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.035750 0.253374 -0.153117 -0.207077 0.018545 -0.096288 0.292278 -0.620188 -0.713393 -0.713131 -0.703201 0.302934 -0.226284 -0.194429 -0.228186 -0.132404 -0.203712 -0.184910 -0.289671 -0.100193 0.292566 0.253391 0.203672 0.219384 0.223309 0.269900 0.205996 0.229500 0.225418 0.196881 0.262515 0.267197 0.285393 0.262717 0.264660 0.272303 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Cl S O N N N C C C C C C C C C C C C C C -0.035750 0.253374 -0.153117 -0.207077 0.018545 -0.096288 0.292278 -0.327621 -0.036946 -0.013926 -0.051402 0.302934 -0.226284 0.068087 0.039011 0.152989 0.059005 0.079750 -0.017368 -0.100193 0.00000 -2.47999654e-01 -1.32689581e+00 -7.27648801e-01 2.73684537e+02 -1.36634887e+01 1.89692109e+02 1.61015165e+01 1.11822544e+01 1.46557786e+02 -7.4878 -5.1385 -0.0022 -0.0016 0.0021 4.5543 18.9060 24.6883 33.2307 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.6341 24.1261 32.8292 43.9273 62.9237 83.5688 107.4889 139.1248 148.6520 157.4020 186.6408 203.0720 216.5908 235.6940 249.8255 263.3299 284.6519 294.0978 312.6615 319.4980 333.5287 345.2304 389.4065 407.0546 409.9482 474.7448 487.3505 495.7604 511.7963 597.8839 619.2606 642.4639 656.5191 698.6395 715.0800 728.9507 759.8137 794.7408 802.7820 824.2156 833.1195 859.3821 892.0873 903.3240 924.0634 930.7347 932.5240 950.5301 954.5276 967.8684 991.4974 1001.7319 1027.2168 1036.4799 1065.6354 1072.7754 1100.9661 1102.3705 1135.3330 1150.8618 1171.1671 1180.7643 1214.2060 1220.4861 1243.5606 1252.3670 1283.2027 1285.0741 1329.6516 1337.1205 1353.2884 1376.4712 1379.8086 1381.7299 1406.2362 1433.5271 1454.8454 1458.1173 1469.6342 1471.0678 1482.6982 1487.5342 1503.1504 1572.6549 1573.3475 1647.9609 2966.4224 2976.2550 2985.5885 3059.1275 3062.5012 3068.3978 3071.7288 3082.2861 3094.9348 3112.0499 3146.0379 3156.9103 3172.4201 3179.3965 3253.8339 3260.5921 8.4007 4.7810 5.1736 6.0561 5.2941 3.0663 7.1455 6.7296 5.3554 6.3219 2.7334 1.7534 4.2602 3.0926 1.1805 1.4490 2.2616 2.9245 4.3221 4.9832 6.4999 6.5627 2.6498 2.8406 2.7895 2.8956 3.8657 4.9205 7.2910 5.7426 7.1111 4.4692 3.7885 4.1079 7.1543 5.5700 5.4903 4.7020 1.5035 1.3655 1.3435 1.3951 2.8623 6.5983 6.6484 1.6743 1.6795 1.3221 1.2091 1.3671 5.4051 2.2668 1.4344 1.6321 6.7701 1.9748 1.5856 2.4020 1.3204 3.5152 2.0940 1.1298 2.1480 2.8969 2.3712 2.6460 1.4853 1.8704 1.9540 3.6111 4.5999 1.2006 1.2010 3.8695 1.2061 3.8735 2.1193 1.0479 1.0535 1.0523 1.0566 1.0545 1.0604 7.7376 6.2712 10.3426 1.0369 1.0368 1.0373 1.0885 1.0952 1.0971 1.0985 1.0990 1.0995 1.0987 1.0896 1.0895 1.0963 1.0974 1.0963 1.1024 0.0015 0.0016 0.0033 0.0069 0.0124 0.0126 0.0486 0.0767 0.0697 0.0923 0.0561 0.0426 0.1178 0.1012 0.0434 0.0592 0.1080 0.1490 0.2489 0.2997 0.4260 0.4608 0.2367 0.2773 0.2762 0.3845 0.5410 0.7125 1.1252 1.2095 1.6067 1.0869 0.9621 1.1813 2.1554 1.7438 1.8675 1.7498 0.5709 0.5466 0.5494 0.6071 1.3421 3.1723 3.3448 0.8545 0.8605 0.7038 0.6491 0.7546 3.1307 1.3402 0.8917 1.0330 4.5296 1.3390 1.1324 1.7198 1.0028 2.7431 1.6923 0.9281 1.8658 2.5425 2.1605 2.4451 1.4409 1.8199 2.0354 3.8039 4.9633 1.3402 1.3472 4.3526 1.4052 4.6899 2.6429 1.3127 1.3406 1.3416 1.3685 1.3748 1.4117 11.2752 9.1463 16.5490 5.3758 5.4113 5.4479 6.0019 6.0521 6.0858 6.1071 6.1517 6.2051 6.2692 6.3538 6.3976 6.5007 6.5360 6.8387 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