Gaussian 09 GINC-KIMIK2064 CBGUSER 000260687 EM64L-G09RevD.01 19-Feb-2018 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 269.64099999999985 0 1 AuxInfo=1/0/N:10,20,18,19,13,14,9,17,7,15,12,5,8,16,4,6,11,1,3,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:34ClONC3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s4;s5s7;s5;s2s6;s6;s8;s8;s11;s1s12;s15s16;s13;s14;s18s19;s7;s9;s10;s10;s10;s12;s13;s14;s15;s17;s18;s19;s20;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15954.inp" -scrdir="/scratch/" chk=000260687.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 000260687 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 16 14 12 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 34.9688527 15.9949146 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 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 3 0 2 0 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 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 1 2 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 10 10 10 11 12 12 13 13 14 14 15 15 16 17 18 18 19 19 20 16 11 34 4 5 6 7 8 9 10 11 12 9 21 13 14 22 23 24 25 15 16 26 18 27 19 28 17 29 17 30 20 31 20 32 33 1.7216 1.3717 0.9925 1.4213 1.4142 1.4297 1.3926 1.4618 1.3926 1.4765 1.4211 1.4035 1.4266 1.0717 1.4051 1.4056 1.0703 1.1045 1.0996 1.0995 1.4027 1.397 1.0952 1.3967 1.089 1.3967 1.0891 1.3956 1.0876 1.397 1.0912 1.3988 1.0886 1.3987 1.0887 1.0879 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 4 4 5 3 3 7 3 3 9 3 3 11 4 4 9 4 4 13 5 5 7 5 5 5 23 23 24 2 2 6 6 6 16 8 8 18 8 8 19 11 11 17 1 1 12 15 15 16 13 13 20 14 14 20 18 18 19 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 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 34 5 6 6 7 8 8 9 10 10 11 12 12 9 21 21 13 14 14 7 22 22 23 24 25 24 25 25 6 15 15 16 26 26 18 27 27 19 28 28 17 29 29 12 17 17 16 30 30 20 31 31 20 32 32 19 33 33 111.6759 108.5939 124.9055 126.3614 107.2441 123.9452 128.8013 107.4979 122.731 129.7697 122.018 119.5789 118.3978 108.3696 126.1022 125.5238 120.9992 119.3142 119.674 108.2918 126.3077 125.4004 111.0671 111.2129 112.1415 107.271 107.5682 107.3461 116.8875 121.7697 121.3417 119.4513 119.9073 120.6385 119.981 119.7959 120.2207 119.9884 119.747 120.2646 119.6031 120.3656 120.0303 118.8284 118.9961 122.1753 119.0293 120.4207 120.55 120.2377 119.8319 119.9301 120.2189 119.8279 119.9531 119.8989 120.0521 120.0489 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 34 34 5 5 6 6 4 4 6 6 4 4 5 5 3 3 8 8 3 3 7 7 3 3 10 10 3 3 3 9 9 9 3 3 12 12 3 3 11 11 4 4 21 21 4 4 14 14 4 4 13 13 2 2 6 6 6 6 26 26 8 8 27 27 8 8 28 28 11 11 29 29 1 1 12 12 13 13 31 31 14 14 32 32 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 11 11 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 6 15 7 8 7 8 9 10 9 10 11 12 11 12 9 21 9 21 13 14 13 14 7 22 7 22 23 24 25 23 24 25 2 15 2 15 16 26 16 26 5 22 5 22 18 27 18 27 19 28 19 28 17 29 17 29 1 17 1 17 20 31 20 31 20 32 20 32 16 30 16 30 15 30 15 30 19 33 19 33 18 33 18 33 -175.6641 4.7104 0.4816 179.4534 176.4179 -4.6102 -0.5223 179.0853 -176.3839 3.2237 123.6572 -55.4983 -61.1271 119.7174 -0.2561 179.0167 -179.1617 0.1112 -50.4222 130.873 128.3178 -50.387 0.361 -179.4841 -179.2095 0.9453 63.0577 -177.5496 -57.3372 -117.4292 1.9635 122.1759 0.795 -179.5778 179.9601 -0.4127 179.3136 -0.0665 0.1276 -179.2525 -0.0648 179.7821 -179.3429 0.504 -179.0779 0.3607 -0.3776 179.0609 178.9829 -1.0125 0.2607 -179.7348 -179.9496 -0.3056 0.4415 -179.9145 -179.9824 0.127 -0.6069 179.5024 0.1948 -179.9933 -179.2413 0.5706 0.0399 179.9997 -179.9647 -0.0049 -0.18 179.7309 -179.8253 0.0856 -179.993 0.0962 -0.1026 179.9866 0.1068 -179.9981 -179.705 0.1901 -0.2244 179.8804 179.8158 -0.0793 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 188 204 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 34 34 34 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= 11628 NPrTT= 59114 LenC2= 10538 LenP2D= 34310. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 4.70D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 188 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00594 0.01076 0.01287 0.01451 0.01646 0.01672 0.01766 0.01815 0.01915 0.01943 0.02012 0.02019 0.02044 0.02074 0.02079 0.02087 0.02091 0.02104 0.02105 0.02107 0.02117 0.02120 0.02122 0.02128 0.02134 0.02141 0.02695 0.03593 0.04576 0.07251 0.07565 0.13973 0.15887 0.15969 0.15997 0.15998 0.15999 0.15999 0.15999 0.16000 0.16007 0.16020 0.16041 0.16092 0.16342 0.18705 0.21939 0.22005 0.22378 0.22854 0.23351 0.24247 0.24552 0.24769 0.24941 0.24959 0.25027 0.25111 0.27551 0.28020 0.29956 0.33405 0.33734 0.33756 0.34235 0.34674 0.34897 0.34961 0.34977 0.35001 0.35056 0.35080 0.35339 0.36866 0.37064 0.37206 0.38701 0.40705 0.41047 0.41399 0.41538 0.41636 0.41854 0.43119 0.44153 0.44793 0.45078 0.45331 0.45538 0.45798 0.45878 0.46138 0.46584 0.49095 0.50403 0.50974 RFO step: Lambda=-5.14830765D-07. 1 2 0.00102433 0.00000054 0.00000087 0.00000081 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 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 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 3.44404 2.65039 1.86977 2.68967 2.67176 2.71052 2.65296 2.78154 2.64518 2.83531 2.68830 2.67306 2.71054 2.05801 2.69257 2.69322 2.05797 2.08936 2.08314 2.09258 2.67380 2.65575 2.06540 2.66584 2.06862 2.66473 2.07082 2.66722 2.07329 2.65937 2.06602 2.67286 2.07129 2.67402 2.07126 2.07033 1.93540 1.90951 2.19234 2.16340 1.86222 2.17766 2.24117 1.87192 2.14122 2.26942 2.11759 2.08580 2.07979 1.89183 2.17690 2.21220 2.14144 2.08104 2.06004 1.88924 2.17960 2.21433 1.94724 1.90757 1.95993 1.88879 1.87821 1.87955 2.04736 2.13883 2.09686 2.09056 2.07753 2.11506 2.10894 2.08910 2.08462 2.11234 2.07753 2.09317 2.10448 2.09495 2.08367 2.07939 2.07990 2.12386 2.07070 2.10559 2.10689 2.10364 2.08626 2.09321 2.10032 2.08792 2.09485 2.08097 2.10105 2.10116 -3.07327 0.05064 0.00840 3.08475 2.95330 -0.25354 -0.00918 3.09814 -2.95804 0.14928 2.12190 -1.01836 -1.24379 1.89914 -0.00438 3.06917 -3.07757 -0.00402 -0.59375 2.58773 2.46807 -0.63364 0.00633 -3.12855 -3.09759 0.05071 1.14084 -3.05417 -0.96952 -2.04350 0.04468 2.12933 -0.02643 3.13240 3.11384 -0.01052 3.13723 0.00437 -0.00306 -3.13593 -0.00120 3.13351 -3.07300 0.06171 -3.11327 -0.00676 -0.01111 3.09540 3.10246 -0.05780 -0.00110 3.12182 -3.10809 0.01935 0.01533 -3.14041 -3.13856 0.01228 -0.00589 -3.13823 0.01167 3.14000 -3.09494 0.03340 0.01290 3.13994 -3.10987 0.01717 -0.00630 3.13246 -3.13383 0.00492 -3.13991 0.00453 -0.00757 3.13687 0.00023 3.14062 -3.12806 0.01233 -0.01239 3.13040 -3.13937 0.00342 0.00012 0.00021 0.00004 -0.00004 -0.00014 -0.00009 -0.00003 0.00003 -0.00003 0.00014 -0.00008 -0.00007 0.00011 0.00003 0.00000 -0.00002 0.00005 0.00000 0.00001 0.00001 0.00002 -0.00002 0.00003 0.00000 0.00003 0.00001 0.00003 -0.00008 0.00006 0.00010 0.00001 0.00003 0.00001 0.00001 0.00001 0.00002 -0.00001 0.00004 0.00000 -0.00004 0.00000 -0.00003 0.00004 0.00003 -0.00006 0.00003 -0.00008 0.00003 0.00005 -0.00003 -0.00002 0.00004 0.00000 0.00000 0.00000 -0.00004 -0.00002 0.00006 0.00000 -0.00004 -0.00001 0.00004 -0.00001 0.00002 0.00004 0.00002 -0.00006 0.00004 -0.00004 0.00000 0.00000 -0.00002 0.00002 0.00001 -0.00003 0.00002 0.00004 -0.00001 -0.00003 0.00002 0.00007 -0.00009 0.00001 -0.00003 0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00001 -0.00001 -0.00002 -0.00004 -0.00003 -0.00004 -0.00003 0.00002 0.00000 0.00002 0.00000 0.00004 0.00000 0.00005 0.00001 0.00002 0.00002 0.00000 0.00001 0.00006 0.00002 0.00005 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00002 0.00001 0.00000 -0.00002 0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00006 -0.00002 -0.00002 0.00003 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00059 0.00015 0.00001 -0.00005 -0.00014 -0.00005 -0.00002 0.00008 0.00002 0.00013 -0.00007 0.00001 0.00007 0.00002 0.00002 -0.00007 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00004 0.00000 -0.00002 0.00003 0.00006 0.00002 0.00002 0.00002 -0.00001 -0.00001 0.00005 0.00001 -0.00002 0.00000 0.00002 -0.00015 0.00000 0.00005 0.00009 0.00004 -0.00026 0.00024 0.00004 -0.00014 0.00010 -0.00005 0.00002 0.00003 -0.00005 -0.00017 0.00018 -0.00021 0.00012 0.00009 -0.00005 -0.00008 0.00013 0.00003 -0.00005 -0.00010 0.00000 0.00006 0.00006 -0.00009 0.00006 0.00003 -0.00009 -0.00004 0.00013 -0.00004 -0.00014 0.00017 -0.00004 -0.00005 0.00009 -0.00002 0.00005 -0.00004 -0.00005 -0.00007 0.00012 -0.00007 0.00000 0.00007 -0.00004 0.00005 -0.00002 -0.00003 0.00002 0.00002 0.00006 -0.00005 -0.00002 -0.00024 0.00001 0.00003 0.00023 0.00088 0.00107 -0.00071 -0.00044 -0.00154 -0.00127 -0.00094 -0.00113 0.00002 -0.00017 0.00065 0.00017 0.00047 0.00000 -0.00111 -0.00125 -0.00089 -0.00103 0.00111 0.00038 0.00081 0.00009 -0.00029 -0.00031 -0.00032 0.00005 0.00003 0.00002 0.00004 -0.00021 0.00023 -0.00001 0.00009 0.00012 -0.00010 -0.00008 -0.00111 -0.00037 -0.00060 0.00014 -0.00010 -0.00014 0.00004 0.00000 0.00002 0.00009 -0.00011 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0.00003 -0.00014 0.00010 0.00001 -0.00004 0.00002 -0.00008 0.00011 -0.00002 0.00041 0.00091 0.00021 -0.00102 -0.00077 -0.00200 -0.00033 -0.00067 0.00060 0.00025 0.00185 0.00125 0.00078 0.00018 -0.00001 -0.00067 0.00126 0.00060 0.00243 0.00291 0.00093 0.00142 0.00032 -0.00001 0.00069 0.00037 0.00040 0.00075 0.00061 -0.00003 0.00032 0.00019 -0.00006 -0.00054 0.00054 0.00005 0.00046 0.00006 -0.00012 -0.00053 -0.00019 0.00014 0.00048 0.00081 0.00051 0.00019 0.00003 -0.00029 -0.00041 -0.00074 0.00004 -0.00029 -0.00044 -0.00019 0.00007 0.00033 0.00013 0.00007 0.00054 0.00048 0.00005 -0.00022 0.00036 0.00009 -0.00019 -0.00020 0.00015 0.00013 -0.00012 0.00002 -0.00038 -0.00023 0.00000 -0.00015 0.00005 -0.00009 -0.00019 -0.00006 0.00008 0.00021 0.00026 0.00013 0.00028 0.00015 0.00043 0.00041 0.00007 -0.00006 -0.00029 -0.00017 -0.00002 0.00008 -0.00005 0.00037 -0.00014 -0.00013 0.00025 0.00009 0.00003 -0.00002 0.00016 0.00000 0.00003 0.00003 0.00005 -0.00004 0.00008 0.00000 0.00009 0.00001 0.00009 -0.00016 0.00016 0.00022 0.00003 0.00008 0.00003 0.00004 0.00003 0.00005 -0.00007 0.00011 0.00004 -0.00016 -0.00004 -0.00007 0.00003 0.00006 -0.00016 0.00010 -0.00024 0.00009 0.00015 -0.00005 -0.00018 0.00016 0.00008 -0.00005 -0.00004 -0.00009 -0.00017 0.00027 0.00004 -0.00026 -0.00015 0.00039 -0.00008 0.00009 0.00022 0.00006 -0.00027 0.00018 -0.00021 0.00003 0.00003 -0.00008 0.00004 0.00006 -0.00019 0.00012 0.00019 -0.00003 -0.00016 0.00007 0.00025 -0.00032 0.00006 -0.00019 0.00013 0.00000 -0.00009 0.00009 -0.00002 -0.00002 0.00004 -0.00002 0.00006 -0.00004 0.00017 0.00092 0.00024 -0.00080 0.00011 -0.00092 -0.00104 -0.00111 -0.00094 -0.00101 0.00091 0.00012 0.00080 0.00001 0.00064 -0.00049 0.00173 0.00060 0.00132 0.00166 0.00004 0.00039 0.00142 0.00038 0.00150 0.00046 0.00011 0.00044 0.00029 0.00002 0.00036 0.00021 -0.00002 -0.00075 0.00077 0.00004 0.00056 0.00018 -0.00022 -0.00060 -0.00130 -0.00023 -0.00012 0.00095 0.00041 0.00005 0.00007 -0.00029 -0.00039 -0.00065 -0.00007 -0.00032 -0.00060 -0.00030 0.00017 0.00048 0.00022 0.00020 0.00060 0.00059 0.00008 -0.00023 0.00044 0.00013 -0.00008 -0.00015 0.00018 0.00011 -0.00019 0.00000 -0.00050 -0.00030 -0.00001 -0.00020 0.00000 -0.00019 -0.00023 -0.00008 0.00008 0.00023 0.00023 0.00008 0.00030 0.00015 3.44447 2.65080 1.86983 2.68960 2.67147 2.71035 2.65294 2.78163 2.64513 2.83568 2.68816 2.67292 2.71079 2.05810 2.69260 2.69320 2.05813 2.08937 2.08317 2.09262 2.67385 2.65571 2.06549 2.66585 2.06871 2.66475 2.07091 2.66706 2.07345 2.65959 2.06605 2.67294 2.07132 2.67405 2.07129 2.07038 1.93533 1.90962 2.19237 2.16324 1.86218 2.17759 2.24120 1.87199 2.14106 2.26952 2.11735 2.08590 2.07994 1.89179 2.17672 2.21235 2.14152 2.08099 2.06000 1.88915 2.17942 2.21460 1.94728 1.90731 1.95978 1.88918 1.87813 1.87964 2.04759 2.13888 2.09659 2.09074 2.07732 2.11509 2.10897 2.08902 2.08466 2.11240 2.07735 2.09329 2.10467 2.09492 2.08351 2.07946 2.08015 2.12354 2.07076 2.10539 2.10702 2.10363 2.08617 2.09330 2.10030 2.08790 2.09489 2.08095 2.10112 2.10112 -3.07310 0.05155 0.00865 3.08396 2.95341 -0.25446 -0.01023 3.09703 -2.95898 0.14827 2.12281 -1.01824 -1.24298 1.89914 -0.00374 3.06868 -3.07584 -0.00342 -0.59243 2.58939 2.46811 -0.63325 0.00775 -3.12817 -3.09609 0.05117 1.14094 -3.05372 -0.96923 -2.04348 0.04504 2.12953 -0.02645 3.13164 3.11461 -0.01048 3.13779 0.00454 -0.00328 -3.13653 -0.00250 3.13328 -3.07312 0.06266 -3.11286 -0.00670 -0.01104 3.09512 3.10207 -0.05844 -0.00117 3.12150 -3.10870 0.01906 0.01550 -3.13993 -3.13834 0.01249 -0.00528 -3.13764 0.01175 3.13978 -3.09450 0.03353 0.01281 3.13979 -3.10969 0.01728 -0.00648 3.13246 -3.13433 0.00461 -3.13992 0.00433 -0.00757 3.13668 0.00000 3.14054 -3.12798 0.01256 -0.01216 3.13048 -3.13907 0.00357 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000207 0.000038 0.003853 0.001024 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.037924e-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 1 2 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 10 10 10 11 12 12 13 13 14 14 15 15 16 17 18 18 19 19 20 16 11 34 4 5 6 7 8 9 10 11 12 9 21 13 14 22 23 24 25 15 16 26 18 27 19 28 17 29 17 30 20 31 20 32 33 1.8225 1.4025 0.9894 1.4233 1.4138 1.4343 1.4039 1.4719 1.3998 1.5004 1.4226 1.4145 1.4344 1.089 1.4248 1.4252 1.089 1.1056 1.1023 1.1073 1.4149 1.4054 1.093 1.4107 1.0947 1.4101 1.0958 1.4114 1.0971 1.4073 1.0933 1.4144 1.0961 1.415 1.0961 1.0956 -DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0001|-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 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 11 4 4 5 3 3 7 3 3 9 3 3 11 4 4 9 4 4 13 5 5 7 5 5 5 23 23 24 2 2 6 6 6 16 8 8 18 8 8 19 11 11 17 1 1 12 15 15 16 13 13 20 14 14 20 18 18 19 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 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 34 5 6 6 7 8 8 9 10 10 11 12 12 9 21 21 13 14 14 7 22 22 23 24 25 24 25 25 6 15 15 16 26 26 18 27 27 19 28 28 17 29 29 12 17 17 16 30 30 20 31 31 20 32 32 19 33 33 110.8905 109.4071 125.6117 123.9536 106.6973 124.7706 128.4095 107.2533 122.683 130.0283 121.3292 119.5078 119.163 108.3941 124.7272 126.7496 122.6956 119.2349 118.0316 108.2455 124.8816 126.8716 111.5685 109.2957 112.2955 108.2197 107.6138 107.6904 117.3053 122.5457 120.1412 119.7801 119.0338 121.1841 120.8336 119.6965 119.4397 121.0279 119.0338 119.9296 120.5779 120.0318 119.3854 119.1404 119.1695 121.688 118.6425 120.6413 120.7161 120.5296 119.5339 119.9321 120.3395 119.6291 120.0262 119.2306 120.3816 120.3878 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 = 0.0001|-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 = -0.0001|-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 = 0.0001|-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 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 34 34 5 5 6 6 4 4 6 6 4 4 5 5 3 3 8 8 3 3 7 7 3 3 10 10 3 3 3 9 9 9 3 3 12 12 3 3 11 11 4 4 21 21 4 4 14 14 4 4 13 13 2 2 6 6 6 6 26 26 8 8 27 27 8 8 28 28 11 11 29 29 1 1 12 12 13 13 31 31 14 14 32 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 11 11 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 6 15 7 8 7 8 9 10 9 10 11 12 11 12 9 21 9 21 13 14 13 14 7 22 7 22 23 24 25 23 24 25 2 15 2 15 16 26 16 26 5 22 5 22 18 27 18 27 19 28 19 28 17 29 17 29 1 17 1 17 20 31 20 31 20 32 20 32 16 30 16 30 15 30 15 30 19 33 19 33 18 33 18 -176.0856 2.9013 0.4815 176.7434 169.2113 -14.5267 -0.5262 177.5103 -169.4832 8.5534 121.5759 -58.3479 -71.2637 108.8125 -0.2507 175.8507 -176.3317 -0.2303 -34.0192 148.2661 141.4099 -36.3048 0.3628 -179.2526 -177.4789 2.9058 65.3651 -174.9909 -55.5495 -117.084 2.56 122.0014 -1.5144 179.4732 178.4097 -0.6028 179.7502 0.2501 -0.1753 -179.6753 -0.0688 179.5367 -176.0698 3.5357 -178.3774 -0.3872 -0.6367 177.3535 177.7579 -3.3114 -0.0633 178.8674 -178.0805 1.1089 0.8785 -179.9321 -179.8264 0.7037 -0.3374 -179.8072 0.6685 179.9088 -177.3269 1.9135 0.7389 179.9051 -178.1823 0.984 -0.3608 179.4765 -179.5554 0.2818 -179.9034 0.2595 -0.4337 179.7292 0.0129 179.9441 -179.2244 0.7067 -0.7099 179.3589 -179.8728 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 = -0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 269.64099999999985 AuxInfo=1/0/N:10,20,18,19,13,14,9,17,7,15,12,5,8,16,4,6,11,1,3,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:34ClONC3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s4;s5s7;s5;s2s6;s6;s8;s8;s11;s1s12;s15s16;s13;s14;s18s19;s7;s9;s10;s10;s10;s12;s13;s14;s15;s17;s18;s19;s20;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.858888 0.000000 5.134885 2.799482 0.000000 5.642901 3.919618 1.421307 0.000000 6.226646 3.107956 1.414201 2.302586 0.000000 3.995558 2.379915 1.429709 2.527799 2.538011 0.000000 6.886688 4.646430 2.265600 1.392595 2.285115 3.645658 0.000000 5.285706 4.638811 2.545078 1.461824 3.707582 3.057475 2.574396 0.000000 7.192385 4.249232 2.263542 2.286226 1.392609 3.650651 1.426635 3.717966 0.000000 6.536242 3.008363 2.537327 3.716119 1.476498 3.062261 3.735305 5.046407 2.598095 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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 0.74381 1.22405 0.97431 1.00989 1.08703 0.92455 1.80289 1.79112 1.79509 0.22735 0.22782 0.22757 0.92494 0.78069 0.83029 0.96160 0.69405 0.78133 1.13226 0.85946 0.94554 0.89564 1.27038 1.16049 1.04229 0.47522 0.39140 0.24656 1.15916 0.83100 0.81930 0.76462 0.97952 0.97906 1.13511 0.14590 0.11914 0.40960 1.17427 0.81401 0.75379 0.32496 0.79084 0.94355 0.87125 -0.07470 -0.06187 0.21173 1.17436 0.81418 0.76266 0.26596 0.92649 0.79498 0.84971 -0.08848 -0.06288 0.16860 1.17427 0.81403 0.75662 0.33374 0.84753 0.85712 0.90338 0.14524 -0.05530 -0.09550 1.17430 0.81414 0.74597 0.52936 0.93372 0.89426 0.82220 0.18959 0.05916 0.26567 1.17430 0.81383 0.75491 0.41842 0.85011 0.87002 0.90859 0.07003 0.00802 -0.18394 1.17429 0.81420 0.74538 0.51619 0.88394 0.93728 0.83268 0.04971 0.21458 0.26908 1.17412 0.81431 0.72099 0.72272 0.88376 0.93412 0.94481 0.16714 0.24891 0.23039 1.17438 0.81387 0.77325 0.31160 0.87829 0.83088 0.85111 0.11805 0.05223 0.04556 1.17434 0.81394 0.75248 0.53116 0.82751 0.88918 0.91470 0.15831 0.00382 0.23145 1.17435 0.81392 0.75282 0.53562 0.84877 0.87176 0.90851 0.18159 0.10459 0.18169 1.17436 0.81397 0.75255 0.54618 0.84207 0.87558 0.91000 0.15487 0.16581 0.19595 1.17428 0.81410 0.74504 0.53096 0.84487 0.89724 0.91403 0.21307 0.05363 0.18340 1.17432 0.81398 0.74843 0.62656 0.89113 0.84847 0.87349 0.16939 0.00443 0.01566 1.17435 0.81406 0.75231 0.51932 0.82707 0.92354 0.87878 0.17197 0.14215 -0.00022 1.17438 0.81411 0.75515 0.51056 0.83661 0.87218 0.91386 0.10926 0.13554 0.11440 1.17439 0.81412 0.75544 0.50843 0.84219 0.86737 0.91215 0.18462 0.06500 0.10447 1.17438 0.81415 0.75487 0.51904 0.84633 0.88061 0.89568 0.18619 0.17267 0.00160 0.52187 0.21358 0.52274 0.21969 0.50506 0.22631 0.51097 0.24954 0.51104 0.25806 0.50819 0.19712 0.51969 0.22878 0.51826 0.22766 0.51610 0.25333 0.51293 0.23213 0.52005 0.25265 0.51969 0.25215 0.51978 0.24982 0.48012 0.15634 2.2650 -0.6324 -2.8410 3.6880 -114.2289 -124.0614 -110.1873 4.5765 -14.0755 5.3047 1.9303 -7.9022 5.9719 4.5765 -14.0755 5.3047 -20.6544 93.8884 -63.2207 -15.6362 10.7698 -23.9055 11.1455 19.0467 -12.9890 3.8619 -3371.3109 -3171.9379 -867.4763 80.3155 150.0905 53.9907 141.2041 153.1694 39.9844 -1004.7377 -605.3354 -726.4800 46.9682 65.4867 18.8969 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 269.64099999999985 AuxInfo=1/0/N:10,20,18,19,13,14,9,17,7,15,12,5,8,16,4,6,11,1,3,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:34ClONC3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s4;s5s7;s5;s2s6;s6;s8;s8;s11;s1s12;s15s16;s13;s14;s18s19;s7;s9;s10;s10;s10;s12;s13;s14;s15;s17;s18;s19;s20;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.029562 0.000000 5.247265 2.812036 0.000000 5.780885 3.896930 1.423310 0.000000 6.218767 3.231587 1.413833 2.315607 0.000000 4.113660 2.412753 1.434347 2.541786 2.514270 0.000000 6.943019 4.694595 2.268239 1.403884 2.296509 3.651602 0.000000 5.591726 4.529655 2.565526 1.471929 3.731799 3.112758 2.589421 0.000000 7.173345 4.369837 2.265444 2.301975 1.399771 3.639722 1.434354 3.740904 0.000000 6.449664 3.225026 2.557543 3.749376 1.500383 3.031538 3.771001 5.090400 2.629079 0.000000 4.628341 1.402527 2.490587 3.647595 3.274125 1.422587 4.698324 4.117862 4.524110 3.350252 0.000000 2.791242 3.707819 2.461071 3.181198 3.514613 1.414520 4.342779 3.402522 4.499192 3.991665 2.446583 0.000000 5.402279 4.183841 3.131040 2.542155 4.459167 3.156850 3.795490 1.424847 4.766442 5.625743 3.753937 3.473375 0.000000 6.172875 5.950519 3.776965 2.499363 4.776458 4.378993 3.129613 1.425190 4.479476 6.198918 5.487151 4.377826 2.443364 0.000000 4.104010 2.470671 3.779468 4.870081 4.586107 2.459097 6.014913 5.105224 5.874191 4.460347 1.414913 2.822405 4.511060 6.398511 0.000000 1.822509 4.207291 3.746744 4.517972 4.750795 2.439385 5.730262 4.533030 5.845376 4.953057 2.805839 1.405364 4.260424 5.466386 2.424206 0.000000 2.793221 3.752783 4.281584 5.235361 5.207375 2.847350 6.460036 5.288955 6.445301 5.168004 2.454781 2.456270 4.740062 6.398730 1.411430 1.407277 0.000000 5.811326 5.393771 4.519397 3.829181 5.856709 4.412390 4.993917 2.465917 6.091115 7.023580 4.910744 4.462039 1.410703 2.818100 5.410427 4.988145 5.451880 0.000000 6.545801 6.854713 4.990593 3.801819 6.102579 5.359335 4.507558 2.468077 5.868602 7.491919 6.337307 5.205104 2.822094 1.410117 7.065274 6.059539 6.949199 2.440817 0.000000 6.376779 6.628657 5.299580 4.330608 6.566421 5.380004 5.292648 2.859545 6.565468 7.856782 6.102872 5.245041 2.453128 2.450822 6.643773 5.851407 6.535037 1.414417 1.415028 0.000000 7.742543 5.659812 3.318788 2.213336 3.348879 4.661734 1.089049 2.950095 2.261116 4.790809 5.708675 5.259227 4.226775 3.044479 7.012831 6.640960 7.424460 5.233513 4.332338 5.287194 0.000000 8.113205 5.160490 3.316079 3.355542 2.211085 4.642333 2.262278 4.757891 1.089032 2.998911 5.441670 5.491494 5.817025 5.369022 6.786123 6.817750 7.395787 7.121908 6.759555 7.537350 2.739926 0.000000 6.741051 2.524659 2.929795 4.196940 2.166393 3.160342 4.369441 5.424271 3.330100 1.105644 2.993477 4.309960 5.712739 6.668574 4.057892 5.095709 5.012312 7.095270 7.885495 8.078992 5.387664 3.720498 0.000000 7.392432 4.181741 3.445604 4.439674 2.135274 4.098490 4.126164 5.865675 2.765514 1.102349 4.439571 4.994839 6.535315 6.864022 5.533107 5.982280 6.232050 7.940538 8.213993 8.695494 5.026277 2.709895 1.788790 0.000000 5.724859 3.591408 2.879231 4.153233 2.176700 2.941689 4.366321 5.382879 3.364416 1.107348 3.321193 3.570236 5.879015 6.451674 4.171329 4.370693 4.645047 7.225000 7.701617 8.045756 5.410037 3.792485 1.785954 1.784169 0.000000 2.933250 4.577406 2.667550 3.015473 3.636630 2.167045 4.046757 3.195913 4.351973 4.317027 3.433746 1.092964 3.620645 3.870326 3.915352 2.181807 3.448850 4.532558 4.744201 5.032987 4.851872 5.311385 4.860831 5.194378 3.898245 0.000000 5.353286 3.227291 2.891134 2.777213 4.191982 2.677731 4.053459 2.184922 4.747050 5.161465 2.903122 3.288536 1.094666 3.439486 3.660131 3.948974 4.131196 2.169423 3.916053 3.439141 4.666751 5.795834 5.061200 6.131433 5.435662 3.750635 0.000000 6.620226 6.493133 4.017498 2.696488 4.757671 4.825346 2.869971 2.178977 4.215065 6.200895 6.055942 4.799796 3.436369 1.095829 7.047366 5.995096 7.030934 3.913737 2.175139 3.442287 2.565669 4.965820 6.816922 6.722974 6.459299 4.119267 4.346849 0.000000 4.964696 2.728525 4.668492 5.771472 5.360182 3.453443 6.872233 5.998959 6.661689 5.076260 2.181638 3.919537 5.277798 7.327605 1.097140 3.418741 2.171526 6.097899 7.941421 7.407510 7.865099 7.521089 4.469839 6.096022 4.851942 5.012486 4.323032 8.019379 0.000000 2.927408 4.647287 5.374814 6.304663 6.278326 3.940622 7.545433 6.267355 7.530992 6.145148 3.447878 3.445686 5.618053 7.319206 2.181819 2.178865 1.093288 6.159877 7.750114 7.228936 8.499106 8.469868 5.939392 7.185629 5.555128 4.351622 5.017395 7.983576 2.507034 0.000000 6.034821 5.554788 5.202781 4.710835 6.557373 4.882980 5.922196 3.453871 6.924928 7.602048 5.101952 4.948340 2.171607 3.914148 5.384437 5.218755 5.444545 1.096079 3.436222 2.179241 6.219420 7.965655 7.538841 8.570784 7.781318 5.196757 2.489243 5.009801 5.916893 6.013311 0.000000 7.240007 7.918676 5.917851 4.670496 6.943585 6.345465 5.182248 3.456043 6.574083 8.357955 7.386011 6.098098 3.918136 2.172095 8.104114 6.942190 7.911671 3.436772 1.096063 2.180790 4.833495 7.382920 8.825220 9.016098 8.552368 5.514294 5.012073 2.498796 9.001291 8.684122 4.346169 0.000000 6.967421 7.565600 6.375771 5.426126 7.657125 6.374741 6.365281 3.955110 7.654902 8.931670 7.023771 6.157948 3.446244 3.444538 7.441101 6.616585 7.255758 2.183642 2.184259 1.095573 6.299099 8.616739 9.128487 9.783937 9.096565 5.952179 4.342797 4.348192 8.149263 7.843210 2.515455 2.517694 0.000000 6.475208 0.989439 3.795319 4.849043 4.176313 3.253012 5.655595 5.370035 5.311807 3.984686 1.983870 4.425675 4.842694 6.795069 2.531350 4.674256 3.932792 5.926082 7.604101 7.239153 6.595718 6.049043 3.122005 4.881129 4.294375 5.379247 3.801121 7.400844 2.365516 4.657772 5.918642 8.686001 8.109240 0.000000 0.3351689 0.2880174 0.1984607 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= 232 232 232 232 233 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 11628 NPrTT= 59114 LenC2= 10479 LenP2D= 34024. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 5.19D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 231 232 232 232 232 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1244.75486165226 -1244.84129449373 -0.086432841464 -1245.02486763824 -0.183573144513 -1244.50686486826 0.518002769985 -1245.03577766024 -0.528912791986 -1245.09437486414 -0.058597203901 -1245.09486622663 -0.000491362486 -1245.09488690018 -0.000020673550 -1245.09489032364 -0.000003423456 -1245.09503757853 -0.000147254893 -1245.09503766882 -0.000000090295 -1245.09503792372 -0.000000254892 -1245.09503823457 -0.000000310851 -1245.09503825418 -0.000000019616 -1245.09503825549 -0.000000001303 -1245.09503825563 -0.000000000145 -1245.09503825566 -0.000000000032 -1245.09503825563 0.000000000029 -1245.09503826 18 1.240704806879e+03 -6.114050660334e+03 2.031235272872e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907007. IVT= 188538 IEndB= 188538 NGot= 402653184 MDV= 11402086 LenX= 11402086 LenY= 11345949 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.91129966e-01 -2.48799492e-01 -1.11774639e+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 17 8 7 6 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 0.000284541 -0.037348807 0.030691419 -0.000811664 0.017173302 -0.021316258 -0.002365135 0.004784179 -0.003341256 0.003143708 0.001046065 0.001408015 -0.005749364 -0.001258070 -0.001589066 0.001053202 0.003228209 0.001251942 0.005315954 -0.001475780 0.002356527 0.007813435 0.009425583 -0.000236000 -0.000773299 -0.007153136 -0.001276118 0.012589034 0.003322279 -0.005093198 -0.002181569 -0.002417992 0.009234601 -0.002936888 0.002697752 0.003609389 0.003122440 -0.003124427 -0.005809200 -0.003116987 0.002859105 0.005314813 -0.000190062 0.000651370 0.000444888 -0.001230798 0.019944874 -0.015843290 0.004677445 -0.006788897 -0.003575070 0.001019281 -0.005040315 -0.008804409 -0.006742279 -0.001222086 0.007868244 -0.006928703 -0.008758482 0.000005786 -0.012434477 0.002007926 0.002185571 0.003649772 0.013095797 0.002067695 0.000998783 -0.000071830 0.000302608 -0.001936045 0.001874435 0.002119442 0.004064280 -0.002961718 0.002577824 0.001039968 0.000703869 -0.001460646 0.001900253 0.001535910 -0.003383984 0.001437657 0.002515690 0.003251750 0.003021820 -0.000020238 -0.005545996 0.000688591 -0.001756397 0.000247648 -0.000420511 -0.002832547 -0.004197858 -0.002833931 -0.001212402 0.003939377 -0.003291465 -0.004353081 -0.000107663 -0.001876987 0.000929862 0.002702474 0.037348807 0.007337338 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1245.10638800757 -1245.10640847836 -0.000020470784 -1245.10640750951 0.000000968843 -1245.10640877099 -0.000001261480 -1245.10640879622 -0.000000025225 -1245.10640880596 -0.000000009745 -1245.10640880637 -0.000000000407 -1245.10640880641 -0.000000000039 -1245.10640880635 0.000000000053 -1245.10640881 9 1.239838336607e+03 -6.067680154909e+03 2.008489360906e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907007. IVT= 188538 IEndB= 188538 NGot= 402653184 MDV= 11402086 LenX= 11402086 LenY= 11345949 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 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 -100.707003 -18.815768 -14.047333 -9.993100 -9.974654 -9.968558 -9.936969 -9.936630 -9.932470 -9.926864 -9.923805 -9.914759 -9.900082 -9.899929 -9.898435 -9.898187 -9.897607 -9.891530 -9.882231 -9.880408 -9.185993 -7.011870 -6.997917 -6.997666 -0.995671 -0.902090 -0.819549 -0.773841 -0.769842 -0.734432 -0.703632 -0.685963 -0.671517 -0.667161 -0.665149 -0.602508 -0.593673 -0.573195 -0.542967 -0.536928 -0.522321 -0.506559 -0.497514 -0.471147 -0.458005 -0.437356 -0.429295 -0.415288 -0.404394 -0.398117 -0.386655 -0.383491 -0.377854 -0.371631 -0.369211 -0.364007 -0.350863 -0.349833 -0.343702 -0.335746 -0.330909 -0.324823 -0.316468 -0.310585 -0.300455 -0.293271 -0.277188 -0.273480 -0.255504 -0.229357 -0.219207 -0.217072 -0.202542 -0.165396 -0.067334 -0.051643 -0.043034 -0.029783 -0.021320 0.011525 0.017905 0.048471 0.074354 0.077743 0.096779 0.104264 0.108410 0.120111 0.128908 0.134339 0.135588 0.136821 0.141819 0.143993 0.148499 0.155200 0.160287 0.175938 0.180042 0.184193 0.188237 0.202141 0.204116 0.208032 0.219008 0.222761 0.226575 0.235196 0.239112 0.256985 0.262985 0.266081 0.277672 0.279050 0.285083 0.292629 0.309967 0.323130 0.328477 0.333937 0.334838 0.336874 0.342120 0.346908 0.353163 0.359094 0.368097 0.369688 0.370265 0.374392 0.380612 0.381858 0.395508 0.400088 0.405808 0.409740 0.412679 0.424238 0.429174 0.432007 0.434594 0.444291 0.453246 0.464390 0.469514 0.474991 0.481726 0.490953 0.497997 0.513691 0.523627 0.529419 0.543203 0.552468 0.569522 0.580278 0.597805 0.604328 0.613381 0.616932 0.630944 0.642515 0.646226 0.656783 0.669195 0.680500 0.693293 0.700019 0.705975 0.710386 0.727778 0.752219 0.761088 0.783918 0.790444 0.833533 0.844528 0.862179 0.887361 0.892473 0.910869 0.929163 0.934811 0.941743 0.961696 0.972649 0.986030 0.994687 1.002986 1.030179 1.060180 1.077016 1.096651 1.104526 1.115412 1.127220 1.134814 1.149389 1.172647 1.187494 1.194858 1.221645 1.238363 1.286733 1.297056 1.328392 1.360030 1.392889 1.425482 1.505191 1.558281 1.757343 5.872915 5.904667 5.906993 8.815904 22.260298 22.342786 22.451216 22.507761 22.514734 22.555881 22.567847 22.591910 22.627973 22.635027 22.654014 22.659461 22.695155 22.718673 22.755233 22.767455 22.789471 31.563156 41.514227 217.719716 137.016885 29.116493 22.044873 15.955661 15.956195 15.955266 15.954327 15.955158 15.953466 15.957040 15.955099 15.954442 15.955764 15.955735 15.956236 15.954291 15.954698 15.955805 15.954863 15.955232 21.398145 20.478994 20.497699 20.497622 2.567614 1.839318 1.843162 2.165859 1.647484 1.691349 1.567827 1.955236 1.828611 1.602734 1.623628 1.604968 1.567667 1.790855 1.426594 1.547920 1.526933 1.483532 1.716287 1.150526 1.431914 1.585548 1.326392 1.297621 1.266326 1.343611 1.454118 1.319791 1.102889 1.647899 1.408537 1.275250 1.520635 1.296881 1.349132 1.526300 1.295767 2.056634 1.374239 1.127090 1.464346 1.387627 2.065977 2.393159 1.210766 1.179064 1.150375 1.749349 1.578955 1.294878 1.450783 1.656737 1.567809 1.404598 2.577827 1.537515 1.734354 1.492265 1.823845 1.887509 1.084438 1.399324 1.494671 1.290638 1.392377 1.565430 1.197427 1.124934 1.364797 1.251600 1.257312 1.158330 1.400268 1.289448 1.276143 1.519785 1.460337 1.290022 1.489664 1.478014 1.076747 1.218378 1.444584 1.327241 1.552061 1.330029 1.468279 1.354410 1.343755 1.604650 1.500108 1.337762 1.424085 1.479436 1.773236 1.789119 1.647555 1.750354 1.663057 1.631286 1.894130 1.735881 1.563722 1.531555 1.895228 1.780894 1.901989 1.755612 1.907777 1.652299 1.999653 1.750834 1.873686 2.194753 1.940576 1.733282 1.987877 1.959738 1.985741 1.960564 1.853984 1.917244 1.864562 2.428065 2.036709 2.195074 2.467173 2.153065 1.934324 2.377339 2.265386 2.431430 3.098923 2.558366 1.851845 2.286001 3.104787 2.462049 2.776299 2.177445 2.952875 2.167310 2.639690 2.569087 2.560647 2.336725 2.631682 2.581207 2.654052 2.380576 2.622835 2.464607 2.874866 2.906758 2.727773 2.828061 2.968266 2.907404 2.962892 2.961084 2.909411 3.035123 2.964227 2.907729 2.997354 2.856324 3.048412 2.927573 2.675266 2.830083 2.734020 2.875253 2.949048 2.865007 2.736266 2.924621 2.653628 2.996535 2.949235 2.745724 2.664961 2.721847 2.761542 2.886844 2.953522 3.011438 4.211631 5.112492 16.518482 16.521421 16.572661 34.868133 57.406941 57.407615 57.408433 57.407865 57.409994 57.406547 57.405696 57.407705 57.399610 57.396912 57.391501 57.393975 57.397537 57.395868 57.384203 57.387321 57.379717 80.070666 105.844244 561.936122 1.239838336607D+03 PT2930.500S 2018-02-19T10:41:55.000+01:00 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 Cl O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.008373 -0.419233 -0.342398 0.252155 0.394424 0.318879 -0.428369 0.315734 -0.437319 -0.841275 0.150789 -0.296882 -0.373614 -0.431340 -0.370629 -0.165867 -0.203319 -0.236041 -0.228164 -0.245539 0.264546 0.257573 0.268627 0.239492 0.230898 0.294692 0.251537 0.254086 0.230571 0.254941 0.227307 0.228160 0.230403 0.363547 0.00000 -9.96856 -9.93697 -9.93663 -9.93247 -9.92686 -9.92381 -9.91476 -9.90008 -9.89993 -9.89843 -9.89819 -9.89761 -9.89153 -9.88223 -9.88041 -9.18599 -7.01187 -6.99792 -6.99767 -0.99567 -0.90209 -0.81955 -0.77384 -0.76984 -0.73443 -0.70363 -0.68596 -0.67152 -0.66716 -0.66515 -0.60251 -0.59367 -0.57319 -0.54297 -0.53693 -0.52232 -0.50656 -0.49751 -0.47115 -0.45801 -0.43736 -0.42930 -0.41529 -0.40439 -0.39812 -0.38665 -0.38349 -0.37785 -0.37163 -0.36921 -0.36401 -0.35086 -0.34983 -0.34370 -0.33575 -0.33091 -0.32482 -0.31647 -0.31059 -0.30046 -0.29327 -0.27719 -0.27348 -0.25550 -0.22936 -0.21921 -0.21707 -0.20254 -0.16540 -0.06733 -0.05164 -0.04303 -0.02978 -0.02132 0.01152 0.01790 0.04847 0.07435 0.07774 0.09678 0.10426 0.10841 0.12011 0.12891 0.13434 0.13559 0.13682 0.14182 0.14399 0.14850 0.15520 0.16029 0.17594 0.18004 0.18419 0.18824 0.20214 0.20412 0.20803 0.21901 0.22276 0.22658 0.23520 0.23911 0.25699 0.26299 0.26608 0.27767 0.27905 0.28508 0.29263 0.30997 0.32313 0.32848 0.33394 0.33484 0.33687 0.34212 0.34691 0.35316 0.35909 0.36810 0.36969 0.37026 0.37439 0.38061 0.38186 0.39551 0.40009 0.40581 0.40974 0.41268 0.42424 0.42917 0.43201 0.43459 0.44429 0.45325 0.46439 0.46951 0.47499 0.48173 0.49095 0.49800 0.51369 0.52363 0.52942 0.54320 0.55247 0.56952 0.58028 0.59781 0.60433 0.61338 0.61693 0.63094 0.64252 0.64623 0.65678 0.66919 0.68050 0.69329 0.70002 0.70597 0.71039 0.72778 0.75222 0.76109 0.78392 0.79044 0.83353 0.84453 0.86218 0.88736 0.89247 0.91087 0.92916 0.93481 0.94174 0.96170 0.97265 0.98603 0.99469 1.00299 1.03018 1.06018 1.07702 1.09665 1.10453 1.11541 1.12722 1.13481 1.14939 1.17265 1.18749 1.19486 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5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 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 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 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 0.74383 1.22402 0.97465 1.01022 1.08887 0.92773 1.80256 1.79178 1.79317 0.22768 0.22825 0.22808 0.91704 0.78281 0.80106 0.97206 0.75706 0.78231 1.13231 0.85941 0.94887 0.90194 1.27518 1.16802 1.01100 0.48496 0.41115 0.22072 1.15916 0.83099 0.81792 0.77470 0.97969 0.97608 1.13485 0.15293 0.12262 0.40052 1.17431 0.81403 0.75426 0.33377 0.79339 0.93742 0.86137 -0.05873 -0.06321 0.18786 1.17439 0.81417 0.76235 0.29079 0.91346 0.79515 0.84775 -0.08091 -0.03987 0.15550 1.17429 0.81403 0.75574 0.35751 0.83835 0.85014 0.90795 0.15047 -0.02721 -0.12526 1.17432 0.81416 0.74521 0.54502 0.92442 0.88610 0.82339 0.17432 0.06472 0.25987 1.17435 0.81387 0.75372 0.44338 0.85915 0.86251 0.88339 0.02449 0.00842 -0.14113 1.17432 0.81421 0.74433 0.53221 0.87893 0.92666 0.83209 0.05629 0.20361 0.25511 1.17416 0.81433 0.72119 0.72661 0.87440 0.93203 0.93808 0.16635 0.24244 0.22668 1.17442 0.81388 0.77050 0.34761 0.86445 0.82729 0.84724 0.13142 0.06152 0.02985 1.17437 0.81396 0.75382 0.53943 0.81632 0.87337 0.93122 0.14710 0.01335 0.22608 1.17437 0.81395 0.75124 0.54871 0.86959 0.86356 0.88049 0.17482 0.10543 0.17270 1.17438 0.81402 0.75120 0.56043 0.85614 0.87027 0.88508 0.12979 0.17186 0.19784 1.17432 0.81412 0.74439 0.54463 0.83726 0.88049 0.91864 0.20622 0.06160 0.17121 1.17446 0.81399 0.74442 0.66697 0.87451 0.82538 0.84552 0.16296 0.02043 -0.01893 1.17438 0.81409 0.75360 0.53526 0.82360 0.90921 0.88149 0.18861 0.15223 -0.02263 1.17441 0.81413 0.75434 0.52545 0.85196 0.86714 0.88546 0.07224 0.15319 0.14228 1.17442 0.81414 0.75440 0.52481 0.86436 0.85809 0.88179 0.17527 0.06465 0.11949 1.17441 0.81418 0.75415 0.53078 0.86329 0.87260 0.86812 0.15832 0.16616 0.04548 0.51438 0.23235 0.51445 0.23780 0.50627 0.23767 0.50963 0.25191 0.50755 0.26030 0.50806 0.19899 0.51780 0.23879 0.51628 0.24163 0.51180 0.26157 0.51088 0.23141 0.51672 0.26187 0.51640 0.26115 0.51614 0.25742 0.48308 0.15545 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 Cl O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.053177 -0.413565 -0.349458 0.265518 0.367222 0.303991 -0.411547 0.317835 -0.417772 -0.816265 0.131816 -0.289023 -0.354849 -0.411022 -0.352879 -0.109718 -0.209841 -0.240618 -0.231419 -0.247483 0.253274 0.247750 0.256058 0.238458 0.232144 0.292957 0.243404 0.242097 0.226624 0.257707 0.221413 0.222455 0.226441 0.361473 0.00000 8.83521179e-01 -1.17101121e-01 -1.20897799e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.2457 -0.2976 -3.0729 3.8177 -115.3755 -124.1572 -110.5636 4.6369 -14.5344 7.6263 1.3233 -7.4584 6.1351 4.6369 -14.5344 7.6263 -50.1053 94.7897 -79.8537 -19.0347 11.7654 -19.8024 7.0950 19.4641 -16.6983 5.0108 -3665.0131 -3065.1601 -933.2887 148.6233 86.6684 123.2346 145.2325 104.5955 34.2498 -1045.7380 -695.7467 -720.0323 62.3091 51.3901 23.3826 0 -1245.1064088 6.282E-9 6.095E-5 0.983834,-5.5451501,4.5613161,3.4474345,-10.8059551,5.6699949 C01 [X(C17H14Cl1N1O1)] 0.8835212 -0.1171011 -1.208978 @ 0.000000772 -0.000081000 0.000087514 -0.000010075 0.000187422 -0.000092417 0.000054182 0.000087001 -0.000055830 0.000026123 0.000040882 0.000060666 -0.000196446 -0.000117693 0.000087288 -0.000023786 -0.000072315 0.000036227 0.000002864 -0.000105596 0.000123571 -0.000017495 -0.000014743 -0.000035142 0.000018905 0.000045093 -0.000164660 0.000174314 0.000032685 -0.000040738 -0.000070929 -0.000052128 0.000131517 0.000042569 0.000015002 -0.000139371 -0.000014945 -0.000045819 0.000023900 -0.000023459 -0.000020754 -0.000054476 -0.000010350 -0.000069330 0.000156618 -0.000037819 0.000045118 0.000078259 0.000012828 0.000096125 -0.000139316 0.000025225 -0.000007195 -0.000000416 -0.000008679 -0.000007110 -0.000011413 -0.000010111 0.000013931 -0.000001365 -0.000038412 -0.000021286 0.000000368 0.000031197 0.000053231 -0.000011123 -0.000000215 -0.000029506 0.000002981 -0.000031137 0.000004937 0.000038858 -0.000005814 -0.000018136 -0.000000153 -0.000004131 0.000030191 0.000029870 0.000025277 0.000022258 -0.000021645 0.000027190 0.000019266 0.000019064 0.000042121 -0.000004774 -0.000040374 0.000013926 0.000006443 -0.000023059 0.000011413 0.000002655 -0.000018654 -0.000002662 -0.000005561 0.000005577 -0.000012278 -0.000012667 -0.000000706 0.000009838 -0.000016624 -0.000031419 269.64099999999985 AuxInfo=1/0/N:10,20,18,19,13,14,9,17,7,15,12,5,8,16,4,6,11,1,3,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:34ClONC3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s4;s5s7;s5;s2s6;s6;s8;s8;s11;s1s12;s15s16;s13;s14;s18s19;s7;s9;s10;s10;s10;s12;s13;s14;s15;s17;s18;s19;s20;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000260687 EM64L-G09RevD.01 19-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C17H14ClNO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 269.64099999999985 0 1 AuxInfo=1/0/N:10,20,18,19,13,14,9,17,7,15,12,5,8,16,4,6,11,1,3,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:34ClONC3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s4;s5s7;s5;s2s6;s6;s8;s8;s11;s1s12;s15s16;s13;s14;s18s19;s7;s9;s10;s10;s10;s12;s13;s14;s15;s17;s18;s19;s20;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16550.inp" -scrdir="/scratch/" chk=000260687-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 000260687 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 16 14 12 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 34.9688527 15.9949146 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 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 3 0 2 0 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 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| 0.000261 0.000092 0.095426 0.029410 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.264407e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1574.2460205598 236 548 236 74 74 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 34 34 34 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 0 269.64099999999985 AuxInfo=1/0/N:10,20,18,19,13,14,9,17,7,15,12,5,8,16,4,6,11,1,3,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:34ClONC3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s4;s5s7;s5;s2s6;s6;s8;s8;s11;s1s12;s15s16;s13;s14;s18s19;s7;s9;s10;s10;s10;s12;s13;s14;s15;s17;s18;s19;s20;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.029563 0.000000 5.247266 2.812036 0.000000 5.780885 3.896930 1.423309 0.000000 6.218767 3.231588 1.413833 2.315607 0.000000 4.113660 2.412753 1.434348 2.541786 2.514271 0.000000 6.943019 4.694595 2.268239 1.403884 2.296509 3.651602 0.000000 5.591727 4.529656 2.565526 1.471929 3.731800 3.112759 2.589421 0.000000 7.173345 4.369837 2.265444 2.301976 1.399771 3.639723 1.434355 3.740905 0.000000 6.449664 3.225026 2.557544 3.749376 1.500383 3.031538 3.771002 5.090401 2.629078 0.000000 4.628341 1.402527 2.490588 3.647595 3.274125 1.422587 4.698325 4.117862 4.524111 3.350252 0.000000 2.791243 3.707820 2.461071 3.181198 3.514613 1.414520 4.342779 3.402522 4.499192 3.991665 2.446583 0.000000 5.402279 4.183841 3.131039 2.542155 4.459167 3.156850 3.795490 1.424848 4.766442 5.625743 3.753938 3.473375 0.000000 6.172875 5.950519 3.776964 2.499363 4.776458 4.378993 3.129613 1.425190 4.479477 6.198918 5.487151 4.377826 2.443364 0.000000 4.104010 2.470672 3.779468 4.870081 4.586107 2.459096 6.014913 5.105224 5.874191 4.460347 1.414912 2.822404 4.511061 6.398511 0.000000 1.822509 4.207291 3.746744 4.517972 4.750795 2.439385 5.730261 4.533030 5.845376 4.953057 2.805838 1.405364 4.260424 5.466386 2.424206 0.000000 2.793222 3.752782 4.281583 5.235360 5.207374 2.847349 6.460035 5.288955 6.445301 5.168004 2.454780 2.456269 4.740062 6.398729 1.411429 1.407278 0.000000 5.811326 5.393772 4.519397 3.829181 5.856709 4.412391 4.993916 2.465917 6.091115 7.023580 4.910744 4.462040 1.410703 2.818100 5.410428 4.988145 5.451880 0.000000 6.545800 6.854714 4.990593 3.801819 6.102580 5.359336 4.507558 2.468077 5.868603 7.491919 6.337307 5.205105 2.822094 1.410117 7.065274 6.059539 6.949199 2.440817 0.000000 6.376779 6.628658 5.299580 4.330608 6.566421 5.380004 5.292647 2.859544 6.565468 7.856782 6.102872 5.245042 2.453128 2.450822 6.643773 5.851407 6.535036 1.414416 1.415028 0.000000 7.742542 5.659812 3.318788 2.213335 3.348878 4.661734 1.089049 2.950094 2.261116 4.790809 5.708674 5.259226 4.226775 3.044479 7.012831 6.640959 7.424459 5.233512 4.332338 5.287194 0.000000 8.113205 5.160490 3.316079 3.355542 2.211085 4.642334 2.262279 4.757891 1.089031 2.998911 5.441670 5.491494 5.817025 5.369022 6.786122 6.817750 7.395786 7.121908 6.759555 7.537350 2.739926 0.000000 6.741051 2.524659 2.929796 4.196940 2.166393 3.160342 4.369441 5.424271 3.330100 1.105644 2.993477 4.309960 5.712739 6.668574 4.057892 5.095709 5.012311 7.095270 7.885496 8.078992 5.387664 3.720498 0.000000 7.392433 4.181741 3.445605 4.439675 2.135274 4.098491 4.126164 5.865675 2.765514 1.102349 4.439571 4.994839 6.535315 6.864023 5.533107 5.982280 6.232050 7.940538 8.213994 8.695494 5.026277 2.709895 1.788791 0.000000 5.724859 3.591407 2.879232 4.153233 2.176700 2.941689 4.366321 5.382880 3.364416 1.107348 3.321193 3.570235 5.879015 6.451674 4.171329 4.370693 4.645047 7.225000 7.701617 8.045756 5.410037 3.792485 1.785954 1.784169 0.000000 2.933250 4.577407 2.667550 3.015474 3.636630 2.167046 4.046757 3.195913 4.351974 4.317027 3.433746 1.092964 3.620646 3.870326 3.915352 2.181806 3.448850 4.532558 4.744202 5.032987 4.851872 5.311385 4.860831 5.194379 3.898246 0.000000 5.353286 3.227292 2.891134 2.777213 4.191983 2.677731 4.053458 2.184921 4.747051 5.161465 2.903123 3.288537 1.094666 3.439486 3.660131 3.948974 4.131196 2.169422 3.916053 3.439140 4.666751 5.795834 5.061200 6.131433 5.435662 3.750635 0.000000 6.620226 6.493133 4.017497 2.696488 4.757671 4.825347 2.869970 2.178976 4.215065 6.200895 6.055942 4.799796 3.436369 1.095829 7.047366 5.995096 7.030934 3.913736 2.175139 3.442287 2.565668 4.965820 6.816922 6.722975 6.459300 4.119267 4.346848 0.000000 4.964696 2.728525 4.668492 5.771472 5.360182 3.453442 6.872233 5.998959 6.661689 5.076260 2.181637 3.919537 5.277798 7.327605 1.097140 3.418742 2.171526 6.097899 7.941421 7.407509 7.865098 7.521089 4.469839 6.096022 4.851942 5.012486 4.323032 8.019379 0.000000 2.927408 4.647287 5.374813 6.304662 6.278326 3.940621 7.545432 6.267355 7.530991 6.145147 3.447877 3.445685 5.618052 7.319205 2.181818 2.178864 1.093288 6.159877 7.750113 7.228936 8.499105 8.469867 5.939391 7.185629 5.555127 4.351621 5.017395 7.983576 2.507034 0.000000 6.034822 5.554789 5.202781 4.710835 6.557374 4.882981 5.922196 3.453872 6.924929 7.602049 5.101952 4.948341 2.171607 3.914148 5.384437 5.218756 5.444545 1.096079 3.436222 2.179241 6.219420 7.965656 7.538842 8.570785 7.781318 5.196757 2.489243 5.009801 5.916893 6.013311 0.000000 7.240007 7.918677 5.917851 4.670496 6.943585 6.345466 5.182248 3.456043 6.574084 8.357956 7.386011 6.098099 3.918137 2.172096 8.104114 6.942190 7.911670 3.436772 1.096063 2.180790 4.833496 7.382921 8.825220 9.016099 8.552369 5.514294 5.012072 2.498796 9.001291 8.684121 4.346169 0.000000 6.967421 7.565600 6.375771 5.426126 7.657125 6.374741 6.365280 3.955110 7.654903 8.931670 7.023771 6.157948 3.446244 3.444538 7.441101 6.616585 7.255757 2.183641 2.184259 1.095573 6.299099 8.616739 9.128486 9.783937 9.096565 5.952179 4.342797 4.348192 8.149263 7.843209 2.515455 2.517693 0.000000 6.475208 0.989438 3.795319 4.849043 4.176314 3.253011 5.655594 5.370036 5.311807 3.984686 1.983870 4.425674 4.842694 6.795069 2.531349 4.674256 3.932791 5.926083 7.604101 7.239153 6.595718 6.049043 3.122004 4.881128 4.294375 5.379247 3.801121 7.400844 2.365515 4.657771 5.918642 8.686001 8.109240 0.000000 C17H14ClNO 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 0 269.64099999999985 AuxInfo=1/0/N:10,20,18,19,13,14,9,17,7,15,12,5,8,16,4,6,11,1,3,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:34ClONC3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s4;s5s7;s5;s2s6;s6;s8;s8;s11;s1s12;s15s16;s13;s14;s18s19;s7;s9;s10;s10;s10;s12;s13;s14;s15;s17;s18;s19;s20;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3351689 0.2880174 0.1984607 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= 11628 NPrTT= 59114 LenC2= 10479 LenP2D= 34024. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 5.19D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 230 231 232 232 232 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1244.78945105968 -1244.86257685318 -0.073125793491 -1245.03575362687 -0.173176773692 -1244.50220628396 0.533547342908 -1245.04446730365 -0.542261019689 -1245.10550826754 -0.061040963896 -1245.10602423427 -0.000515966728 -1245.10604550511 -0.000021270840 -1245.10604898304 -0.000003477926 -1245.10634099616 -0.000292013121 -1245.10634172734 -0.000000731183 -1245.10634137606 0.000000351286 -1245.10634213231 -0.000000756254 -1245.10634215348 -0.000000021171 -1245.10634215507 -0.000000001585 -1245.10634215533 -0.000000000265 -1245.10634215531 0.000000000021 -1245.10634215532 -0.000000000009 -1245.10634216 18 1.239838678437e+03 -6.067680296581e+03 2.008489255429e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=397907395. IVT= 188926 IEndB= 188926 NGot= 402653184 MDV= 11401698 LenX= 11401698 LenY= 11345561 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 402652604 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=397728627. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.20D-14 1.00D-09 XBig12= 5.83D+02 1.23D+01. AX will form 102 AO Fock derivatives at one time. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. 102 vectors produced by pass 1 Test12= 1.20D-14 1.00D-09 XBig12= 1.05D+02 1.84D+00. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. 102 vectors produced by pass 2 Test12= 1.20D-14 1.00D-09 XBig12= 8.28D-01 1.08D-01. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. 102 vectors produced by pass 3 Test12= 1.20D-14 1.00D-09 XBig12= 5.13D-04 2.84D-03. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. 82 vectors produced by pass 4 Test12= 1.20D-14 1.00D-09 XBig12= 8.11D-08 2.95D-05. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 12 vectors produced by pass 5 Test12= 1.20D-14 1.00D-09 XBig12= 9.89D-12 2.56D-07. 3 vectors produced by pass 6 Test12= 1.20D-14 1.00D-09 XBig12= 2.59D-15 4.69D-09. InvSVY: IOpt=1 It= 1 EMax= 7.46D-14 Solved reduced A of dimension 505 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 206.44 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 215.792 -13.932 243.322 -24.292 -12.360 160.209 378.093 -21.182 480.703 -76.240 -22.969 326.447 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4122.600S 2018-02-19T10:59:25.000+01:00 -100.70701 -18.81577 -14.04735 -9.99312 -9.97466 -9.96856 -9.93698 -9.93664 -9.93247 -9.92688 -9.92381 -9.91474 -9.90006 -9.89991 -9.89841 -9.89816 -9.89758 -9.89154 -9.88222 -9.88042 -9.18600 -7.01188 -6.99793 -6.99768 -0.99567 -0.90209 -0.81955 -0.77384 -0.76982 -0.73443 -0.70363 -0.68597 -0.67152 -0.66716 -0.66515 -0.60251 -0.59368 -0.57320 -0.54296 -0.53692 -0.52231 -0.50656 -0.49752 -0.47112 -0.45801 -0.43736 -0.42929 -0.41530 -0.40440 -0.39812 -0.38666 -0.38349 -0.37786 -0.37163 -0.36921 -0.36401 -0.35087 -0.34984 -0.34370 -0.33575 -0.33091 -0.32482 -0.31647 -0.31057 -0.30045 -0.29326 -0.27719 -0.27348 -0.25551 -0.22936 -0.21920 -0.21708 -0.20255 -0.16540 -0.06735 -0.05165 -0.04303 -0.02978 -0.02132 0.01152 0.01790 0.04847 0.07435 0.07774 0.09680 0.10427 0.10842 0.12008 0.12890 0.13434 0.13558 0.13683 0.14180 0.14400 0.14849 0.15519 0.16029 0.17592 0.18005 0.18415 0.18824 0.20209 0.20410 0.20803 0.21901 0.22276 0.22656 0.23517 0.23911 0.25699 0.26300 0.26608 0.27767 0.27904 0.28515 0.29266 0.30994 0.32313 0.32850 0.33394 0.33484 0.33686 0.34213 0.34687 0.35315 0.35910 0.36812 0.36969 0.37022 0.37440 0.38062 0.38186 0.39549 0.40016 0.40582 0.40974 0.41272 0.42423 0.42923 0.43203 0.43468 0.44427 0.45322 0.46436 0.46952 0.47498 0.48174 0.49095 0.49794 0.51366 0.52363 0.52943 0.54321 0.55244 0.56953 0.58026 0.59779 0.60430 0.61333 0.61690 0.63094 0.64248 0.64624 0.65682 0.66920 0.68047 0.69329 0.70000 0.70595 0.71038 0.72777 0.75222 0.76105 0.78388 0.79040 0.83352 0.84453 0.86217 0.88735 0.89246 0.91086 0.92917 0.93481 0.94175 0.96168 0.97265 0.98601 0.99473 1.00299 1.03018 1.06018 1.07705 1.09664 1.10451 1.11545 1.12723 1.13481 1.14934 1.17264 1.18742 1.19484 1.22162 1.23835 1.28673 1.29706 1.32840 1.36004 1.39287 1.42547 1.50521 1.55825 1.75732 5.87295 5.90469 5.90701 8.81590 22.26030 22.34280 22.45121 22.50776 22.51474 22.55589 22.56786 22.59191 22.62798 22.63502 22.65401 22.65946 22.69518 22.71868 22.75523 22.76745 22.78949 31.56314 41.51423 217.71971 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 Cl O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.053167 -0.413459 -0.349242 0.265330 0.366829 0.303945 -0.411372 0.317994 -0.417701 -0.816164 0.131417 -0.288983 -0.354917 -0.410964 -0.352602 -0.109739 -0.209903 -0.240598 -0.231414 -0.247544 0.253229 0.247753 0.256067 0.238477 0.232168 0.292989 0.243414 0.242064 0.226593 0.257737 0.221389 0.222436 0.226457 0.361482 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Cl O N C C C C C C C C C C C C C C C C C -0.053167 -0.051977 -0.349242 0.265330 0.366829 0.303945 -0.158143 0.317994 -0.169948 -0.089451 0.131417 0.004006 -0.111503 -0.168900 -0.126008 -0.109739 0.047833 -0.019209 -0.008978 -0.021087 0.00000 -1.08917511e+00 1.82264584e-01 1.01772614e+00 2.15791720e+02 -1.39316089e+01 2.43321666e+02 -2.42918548e+01 -1.23602650e+01 1.60209344e+02 -10.1847 -4.5076 -0.0014 -0.0012 0.0015 3.8679 26.6490 35.0542 59.8944 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.6217 35.0318 59.8780 74.5569 90.1859 109.0619 134.3803 157.4037 179.7582 218.8062 222.3678 252.4193 294.1796 307.1915 329.1621 353.3133 358.2660 360.5536 400.2109 408.1651 437.1015 480.2051 505.7956 532.8307 579.0206 613.3767 617.7615 630.1013 644.6356 659.0756 692.4943 701.1488 710.9887 733.6310 763.1909 780.0697 792.8779 816.3063 846.9058 847.8995 888.3153 913.0691 921.0524 924.2761 972.2738 976.3921 987.2613 990.0499 1006.7521 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