Gaussian 09 GINC-KIMIK2034 CBGUSER 000246402 EM64L-G09RevD.01 29-Jan-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 277.61839999999984 0 1 AuxInfo=1/0/N:19,17,18,10,11,15,16,12,13,7,14,8,6,9,20,1,5,2,3,4/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,18.1,20.1/rA:32ClO1OO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s1;s6;s5;s2s5s6;s7;s7;s8;s8;;s12s14;s13s14;s10;s11;s17s18;s3s4s14;s6;s5;s10;s11;s12;s13;s15;s16;s17;s18;s19;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17459.inp" -scrdir="/scratch/" chk=000246402.chk nprocshared=4 mem=7GB #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 000246402 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 35 16 16 16 14 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 34.9688527 15.9949146 15.9949146 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 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 0 2 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 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 1 2 3 3 4 5 5 5 6 6 6 7 7 8 8 10 10 11 11 12 12 13 13 14 14 14 15 16 17 17 18 18 19 6 9 20 32 20 8 9 22 7 9 21 10 11 12 13 17 23 18 24 15 25 16 26 15 16 20 27 28 19 29 19 30 31 1.7786 1.2071 1.384 0.9943 1.2109 1.4262 1.4157 1.0265 1.502 1.5392 1.1223 1.4026 1.403 1.4076 1.4151 1.3977 1.0888 1.3969 1.092 1.391 1.0968 1.3902 1.0876 1.407 1.4058 1.4698 1.0958 1.095 1.3986 1.0897 1.3991 1.0902 1.0896 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 8 8 9 1 1 1 7 7 9 6 6 10 5 5 12 2 2 5 7 7 17 7 7 18 8 8 15 8 8 16 15 15 16 12 12 14 13 13 14 10 10 19 11 11 19 17 17 18 3 3 4 3 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 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 32 9 22 22 7 9 21 9 21 21 10 11 11 12 13 13 5 6 6 17 23 23 18 24 24 15 25 25 16 26 26 16 20 20 14 27 27 14 28 28 19 29 29 19 30 30 18 31 31 4 14 14 111.9219 125.8218 115.6635 118.3744 108.9723 107.3259 106.6996 113.4152 111.8202 108.2998 119.8867 120.0128 120.1003 122.5929 116.9899 120.4146 123.3383 123.4539 113.1617 119.7526 120.5625 119.6796 119.8041 120.0365 120.1563 119.4688 120.5826 119.9484 119.5233 120.8605 119.6161 119.9372 118.552 121.5108 120.4097 120.178 119.4123 120.2462 120.3809 119.3729 120.1962 119.8229 119.9799 120.1644 119.8121 120.0231 119.9802 120.0242 119.9948 118.6605 111.6495 129.69 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 32 32 9 9 22 22 8 8 22 22 1 1 9 9 21 21 1 1 7 7 21 21 6 6 11 11 6 6 10 10 5 5 13 13 5 5 12 12 7 7 23 23 7 7 24 24 8 8 25 25 8 8 26 26 16 16 20 20 15 15 20 20 15 15 16 16 10 10 29 29 11 11 30 30 3 3 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 20 20 8 8 8 8 9 9 9 9 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 17 17 17 17 18 18 18 18 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 16 20 20 20 20 19 19 19 19 19 19 19 19 4 14 12 13 12 13 2 6 2 6 10 11 10 11 10 11 2 5 2 5 2 5 17 23 17 23 18 24 18 24 15 25 15 25 16 26 16 26 19 29 19 29 19 30 19 30 14 27 14 27 14 28 14 28 12 27 12 27 13 28 13 28 3 4 3 4 18 31 18 31 17 31 17 31 -0.0199 179.9934 3.1487 -177.4397 178.749 -1.8393 0.0533 -177.5499 -175.4393 6.9575 -125.3948 54.4765 115.1296 -64.999 -7.6875 172.1839 13.7124 -168.6876 134.1249 -48.2751 -101.1357 76.4642 -179.6477 1.1893 0.4811 -178.6819 179.6366 -1.0109 -0.4924 178.8601 179.2546 -0.9198 -0.1375 179.6881 -179.279 0.803 0.1462 -179.7718 -0.1254 -179.7652 179.045 -0.5948 0.1476 179.9043 -179.2041 0.5526 0.0246 -179.9897 -179.8021 0.1836 -0.0416 179.983 179.8775 -0.098 0.0791 -179.9067 -179.9666 0.0476 -0.0702 179.9055 179.9769 -0.0475 -179.9848 0.0304 -0.0312 179.9839 -0.2185 -179.8947 179.4208 -0.2555 0.2073 179.8837 -179.5489 0.1275 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 169 192 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 32 32 32 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= 11026 NPrTT= 56400 LenC2= 9249 LenP2D= 29576. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 5.46D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 169 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00058 0.00302 0.01155 0.01332 0.01405 0.01456 0.01677 0.01752 0.01868 0.01903 0.01941 0.01965 0.02038 0.02051 0.02088 0.02097 0.02102 0.02108 0.02112 0.02117 0.02125 0.02137 0.02147 0.02226 0.02257 0.03776 0.05040 0.06191 0.06707 0.10715 0.14608 0.15360 0.15843 0.15992 0.15999 0.16000 0.16002 0.16008 0.16032 0.16056 0.16068 0.17302 0.19191 0.21769 0.21943 0.22005 0.22170 0.22926 0.23456 0.23691 0.24100 0.24325 0.24830 0.25119 0.25195 0.25901 0.28040 0.31275 0.31678 0.33419 0.34157 0.34258 0.34620 0.34770 0.34836 0.34871 0.34901 0.34981 0.35148 0.35244 0.35988 0.40571 0.41295 0.41616 0.41812 0.42440 0.42932 0.43377 0.43778 0.44630 0.45492 0.45590 0.45803 0.46435 0.47428 0.48142 0.48802 0.52691 0.82120 0.99321 RFO step: Lambda=-5.04394649D-09. 1 2 0.00011492 0.00000001 0.00000004 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 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 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 3.60961 2.38731 2.66110 1.87918 2.37321 2.67852 2.62447 1.93796 2.86873 2.92772 2.07728 2.68376 2.67941 2.68982 2.69071 2.66770 2.07244 2.67060 2.07167 2.65587 2.06155 2.65118 2.07339 2.68152 2.68317 2.80050 2.06908 2.06556 2.67280 2.06985 2.67119 2.07021 2.06977 1.89197 2.24559 2.02187 2.01564 1.95465 1.86198 1.81245 2.01275 1.95509 1.85244 2.05084 2.15143 2.07992 2.14681 2.04480 2.09157 2.18645 2.10071 1.99602 2.10149 2.09107 2.09062 2.09943 2.08639 2.09604 2.08031 2.08717 2.11570 2.10184 2.09069 2.09065 2.08309 2.06941 2.13068 2.11486 2.10001 2.06831 2.09469 2.10579 2.08270 2.09779 2.08917 2.09619 2.09992 2.08823 2.09495 2.08771 2.09715 2.09825 2.11664 1.96509 2.20145 -0.00176 3.13954 -0.00241 3.14113 -3.12854 0.01500 -0.05329 3.09110 3.07288 -0.06591 -2.67380 0.51619 1.47570 -1.61749 -0.64548 2.54451 1.74986 -1.39438 -2.35076 0.78818 -0.17508 2.96387 -3.07963 0.05765 0.01562 -3.13029 3.08067 -0.11626 -0.01176 3.07450 -3.13827 0.00632 0.00132 -3.13727 3.13915 -0.00153 -0.00055 -3.14124 -0.00722 -3.14026 3.13868 0.00565 -0.00049 3.12705 -3.08644 0.04110 -0.00134 3.14042 3.13720 -0.00422 -0.00022 -3.14086 3.14046 -0.00018 0.00058 -3.14118 -3.14138 0.00005 0.00022 3.14087 -3.14100 -0.00035 -3.14007 0.00121 0.00115 -3.14076 -0.00516 -3.13335 3.12784 -0.00035 0.00902 3.13720 -3.11847 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0.00000 -0.00004 0.00001 -0.00001 -0.00004 -0.00002 -0.00004 0.00002 0.00007 0.00001 0.00006 0.00001 -0.00001 0.00001 -0.00002 0.00004 -0.00001 0.00002 -0.00003 -0.00006 -0.00003 -0.00003 -0.00001 0.00009 0.00011 0.00007 0.00009 0.00004 0.00001 -0.00001 -0.00003 -0.00001 0.00001 0.00001 0.00004 3.60963 2.38728 2.66116 1.87918 2.37318 2.67854 2.62447 1.93796 2.86868 2.92780 2.07728 2.68374 2.67944 2.68983 2.69071 2.66772 2.07244 2.67055 2.07167 2.65586 2.06155 2.65117 2.07339 2.68153 2.68317 2.80047 2.06908 2.06556 2.67276 2.06985 2.67122 2.07021 2.06977 1.89195 2.24560 2.02185 2.01564 1.95466 1.86194 1.81243 2.01276 1.95514 1.85241 2.05085 2.15143 2.07991 2.14681 2.04480 2.09158 2.18647 2.10068 1.99604 2.10150 2.09108 2.09059 2.09943 2.08634 2.09609 2.08031 2.08716 2.11571 2.10183 2.09070 2.09065 2.08309 2.06942 2.13068 2.11486 2.10001 2.06832 2.09470 2.10580 2.08268 2.09778 2.08915 2.09622 2.09993 2.08826 2.09491 2.08771 2.09718 2.09822 2.11661 1.96509 2.20149 -0.00176 3.13956 -0.00233 3.14135 -3.12860 0.01509 -0.05329 3.09112 3.07303 -0.06575 -2.67392 0.51610 1.47560 -1.61755 -0.64559 2.54444 1.74969 -1.39457 -2.35093 0.78800 -0.17520 2.96373 -3.07959 0.05769 0.01563 -3.13028 3.08065 -0.11627 -0.01174 3.07452 -3.13818 0.00642 0.00126 -3.13732 3.13906 -0.00161 -0.00051 -3.14118 -0.00726 -3.14025 3.13865 0.00566 -0.00051 3.12701 -3.08646 0.04105 -0.00133 3.14048 3.13721 -0.00417 -0.00021 -3.14087 3.14047 -0.00019 0.00062 -3.14119 -3.14136 0.00002 0.00016 3.14084 -3.14103 -0.00036 -3.13998 0.00132 0.00122 -3.14067 -0.00513 -3.13334 3.12783 -0.00038 0.00900 3.13721 -3.11845 0.00975 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000026 0.000004 0.000542 0.000115 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.998540e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 2 3 3 4 5 5 5 6 6 6 7 7 8 8 10 10 11 11 12 12 13 13 14 14 14 15 16 17 17 18 18 19 6 9 20 32 20 8 9 22 7 9 21 10 11 12 13 17 23 18 24 15 25 16 26 15 16 20 27 28 19 29 19 30 31 1.9101 1.2633 1.4082 0.9944 1.2558 1.4174 1.3888 1.0255 1.5181 1.5493 1.0992 1.4202 1.4179 1.4234 1.4239 1.4117 1.0967 1.4132 1.0963 1.4054 1.0909 1.4029 1.0972 1.419 1.4199 1.482 1.0949 1.093 1.4144 1.0953 1.4135 1.0955 1.0953 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 20 8 8 9 1 1 1 7 7 9 6 6 10 5 5 12 2 2 5 7 7 17 7 7 18 8 8 15 8 8 16 15 15 16 12 12 14 13 13 14 10 10 19 11 11 19 17 17 18 3 3 4 3 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 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 32 9 22 22 7 9 21 9 21 21 10 11 11 12 13 13 5 6 6 17 23 23 18 24 24 15 25 25 16 26 26 16 20 20 14 27 27 14 28 28 19 29 29 19 30 30 18 31 31 4 14 14 108.402 128.6627 115.8444 115.4876 111.9931 106.6836 103.8455 115.3219 112.0185 106.1369 117.5045 123.2679 119.1706 123.003 117.1585 119.8384 125.2743 120.3617 114.3638 120.4067 119.8094 119.7834 120.2884 119.5414 120.0941 119.1929 119.5863 121.2206 120.4266 119.7878 119.7856 119.3524 118.5683 122.0792 121.1727 120.3216 118.5056 120.0169 120.653 119.3301 120.1943 119.7007 120.1031 120.3164 119.6468 120.0319 119.6171 120.1576 120.2208 121.2747 112.5913 126.134 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 32 32 9 9 22 22 8 8 22 22 1 1 9 9 21 21 1 1 7 7 21 21 6 6 11 11 6 6 10 10 5 5 13 13 5 5 12 12 7 7 23 23 7 7 24 24 8 8 25 25 8 8 26 26 16 16 20 20 15 15 20 20 15 15 16 16 10 10 29 29 11 11 30 3 3 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 20 20 8 8 8 8 9 9 9 9 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 17 17 17 17 18 18 18 18 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 16 20 20 20 20 19 19 19 19 19 19 19 4 14 12 13 12 13 2 6 2 6 10 11 10 11 10 11 2 5 2 5 2 5 17 23 17 23 18 24 18 24 15 25 15 25 16 26 16 26 19 29 19 29 19 30 19 30 14 27 14 27 14 28 14 28 12 27 12 27 13 28 13 28 3 4 3 4 18 31 18 31 17 31 17 -0.1009 179.8822 -0.138 179.9737 -179.252 0.8596 -3.0535 177.1069 176.0632 -3.7764 -153.1974 29.5757 84.5513 -92.6756 -36.9835 145.7896 100.2595 -79.8922 -134.6886 45.1597 -10.0311 169.8172 -176.45 3.303 0.8947 -179.3523 176.5094 -6.6612 -0.6737 176.1558 -179.8096 0.3621 0.0758 -179.7524 179.8603 -0.0875 -0.0317 -179.9795 -0.4136 -179.9234 179.8333 0.3236 -0.0282 179.1665 -176.8401 2.3546 -0.077 179.9327 179.7484 -0.242 -0.0127 -179.9579 179.9352 -0.0101 0.0331 -179.9764 -179.9876 0.003 0.0124 179.9584 -179.9662 -0.0202 -179.913 0.0691 0.0657 -179.9521 -0.2959 -179.5279 179.2119 -0.0201 0.5166 179.7481 -178.675 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 277.61839999999984 AuxInfo=1/0/N:19,17,18,10,11,15,16,12,13,7,14,8,6,9,20,1,5,2,3,4/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,18.1,20.1/rA:32ClO1OO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s1;s6;s5;s2s5s6;s7;s7;s8;s8;;s12s14;s13s14;s10;s11;s17s18;s3s4s14;s6;s5;s10;s11;s12;s13;s15;s16;s17;s18;s19;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.837458 0.000000 10.128577 7.562359 0.000000 9.837708 7.050861 2.233736 0.000000 3.975662 2.310785 6.342517 6.523770 0.000000 1.778594 2.423773 8.800381 8.810948 2.467347 0.000000 2.675140 3.563040 9.045597 9.334545 2.908246 1.501986 0.000000 5.199284 2.917605 4.966232 5.109436 1.426219 3.842682 4.280628 0.000000 2.676413 1.207069 7.472178 7.321909 1.415749 1.539225 2.542170 2.530207 0.000000 3.794801 4.720085 9.400811 9.967621 3.575004 2.514463 1.402556 4.899034 3.583711 0.000000 3.109638 3.939689 9.243358 9.479593 3.521111 2.516427 1.402983 4.693130 3.153908 2.430896 0.000000 5.534098 2.805642 4.789405 4.320012 2.485568 4.529132 5.226846 1.407558 3.013933 6.049052 5.519138 0.000000 6.387289 4.312007 4.106709 4.846187 2.422462 4.862423 4.997593 1.415056 3.767294 5.309669 5.391423 2.449548 0.000000 7.840669 5.212136 2.361514 2.428954 4.220660 6.616665 7.029270 2.795688 5.209033 7.574014 7.265175 2.428139 2.424420 0.000000 6.910965 4.141479 3.660517 2.931382 3.741817 5.910103 6.538703 2.417158 4.402752 7.290009 6.762743 1.391040 2.808273 1.406961 0.000000 7.607594 5.274246 2.716554 3.661410 3.701506 6.168067 6.358316 2.423603 4.946650 6.693134 6.659865 2.812703 1.390204 1.405798 2.435150 0.000000 4.912144 5.881918 9.915226 10.679781 4.576857 3.797450 2.422100 5.766328 4.756889 1.397739 2.799830 6.989637 5.946456 8.276562 8.144599 7.274737 0.000000 4.405856 5.277883 9.766177 10.226861 4.534600 3.798389 2.422334 5.592587 4.442710 2.800692 1.396853 6.537478 6.018955 7.995411 7.677361 7.243857 2.422575 0.000000 5.162989 6.115424 10.088932 10.800939 4.983712 4.299182 2.797206 6.073191 5.107155 2.424056 2.423343 7.206126 6.274069 8.471613 8.320364 7.532681 1.398559 1.399069 0.000000 9.256080 6.561793 1.384042 1.210928 5.690349 8.077352 8.488674 4.265074 6.649174 9.017266 8.674286 3.757615 3.779340 1.469767 2.473154 2.509246 9.670866 9.352518 9.827865 0.000000 2.360108 3.017034 9.045974 9.123506 2.859260 1.122293 2.183715 4.192287 2.171073 2.628132 3.455215 4.926023 5.114097 6.918755 6.270181 6.418381 4.022450 4.603360 4.829892 8.368033 0.000000 4.268368 3.199666 6.636998 7.123951 1.026519 2.564375 2.548775 2.087091 2.106985 2.859342 3.285317 3.371652 2.535548 4.728651 4.504063 3.922218 3.750768 4.083423 4.279300 6.178460 2.836365 0.000000 4.086279 4.946337 9.500097 10.096304 3.757659 2.729199 2.169288 5.058800 3.807653 1.088846 3.420887 6.217183 5.432303 7.703397 7.442854 6.805055 2.155555 3.889413 3.407928 9.137880 2.371488 3.035925 0.000000 2.869408 3.515880 9.215298 9.214779 3.657913 2.724188 2.166665 4.690754 3.046693 3.420226 1.091962 5.258321 5.567821 7.147450 6.488640 6.740804 3.891719 2.162426 3.413608 8.519817 3.810632 3.718983 4.324026 0.000000 4.929451 2.094454 5.769416 4.998884 2.745998 4.240082 5.148367 2.180645 2.716725 6.139644 5.415650 1.096829 3.446503 3.421772 2.159023 3.909526 7.181188 6.574514 7.371587 4.631469 4.687773 3.755079 6.323098 4.999368 0.000000 6.511369 4.840137 4.733838 5.784799 2.641852 4.853529 4.729493 2.182655 4.056495 4.775683 5.184908 3.438514 1.087559 3.407717 3.895821 2.147045 5.256989 5.629857 5.662369 4.653919 5.034652 2.306903 4.875246 5.565228 4.351000 0.000000 7.414456 4.582942 4.025171 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3.355452 0.000000 3.155525 4.706122 9.083975 9.681247 3.372794 2.583868 1.417880 4.625394 3.503466 2.447500 0.000000 5.365835 2.928537 4.865001 4.315203 2.496585 4.587076 5.312849 1.423392 3.062301 5.891234 5.853595 0.000000 5.413465 4.404334 4.181642 4.885446 2.424640 4.853169 5.007426 1.423865 3.760689 5.755013 4.940858 2.463787 0.000000 7.263045 5.363002 2.404699 2.443002 4.250239 6.671101 7.099163 2.834334 5.264056 7.690508 7.271509 2.460359 2.444852 0.000000 6.666720 4.285343 3.712426 2.910335 3.759646 5.976122 6.625306 2.439823 4.462696 7.167031 7.054126 1.405426 2.817355 1.419001 0.000000 6.708560 5.402101 2.778701 3.711697 3.720355 6.185435 6.387749 2.453353 4.970809 7.058891 6.325034 2.842688 1.402941 1.419872 2.450476 0.000000 5.264472 5.435225 10.198656 10.600186 4.783181 3.822217 2.457484 5.889239 4.603463 1.411687 2.825916 6.848564 6.345085 8.365519 8.019650 7.598971 0.000000 4.541332 5.888436 9.595966 10.397898 4.441304 3.869619 2.455360 5.540966 4.714063 2.822961 1.413218 6.819674 5.621872 7.986604 7.922840 6.927547 2.444308 0.000000 5.436765 6.197989 10.137817 10.835205 5.049129 4.357315 2.841848 6.111542 5.168834 2.449843 2.451929 7.268858 6.286106 8.503913 8.369237 7.538722 1.414385 1.413530 0.000000 8.700070 6.725768 1.408192 1.255848 5.732045 8.145811 8.570449 4.315683 6.718688 9.121402 8.713848 3.797640 3.816287 1.481958 2.494194 2.539148 9.745189 9.369557 9.862602 0.000000 2.421129 2.500630 9.690782 9.455046 3.352482 1.099249 2.182685 4.641972 2.134314 2.694823 3.431503 5.140448 5.774915 7.395665 6.545431 7.055114 4.085747 4.604117 4.869896 8.846804 0.000000 3.239712 3.221414 6.714487 7.150170 1.025523 2.517656 2.541734 2.080403 2.050916 3.548467 2.567648 3.383557 2.537859 4.755914 4.520178 3.937981 4.327412 3.571212 4.339593 6.219149 3.560251 0.000000 4.471535 3.810957 9.996494 9.929584 4.110912 2.696311 2.183612 5.266183 3.367633 1.096687 3.442542 5.873785 6.171112 7.857704 7.164660 7.411678 2.175687 3.919632 3.441609 9.264920 2.482666 4.107528 0.000000 2.700319 4.875851 8.913961 9.579931 3.389732 2.811830 2.178303 4.579453 3.644736 3.439960 1.096279 5.845091 4.804416 7.161188 7.005188 6.172313 3.921143 2.180069 3.444296 8.587936 3.756011 2.534729 4.347592 0.000000 5.170917 2.214538 5.843620 4.987618 2.744583 4.313019 5.247437 2.179338 2.775892 5.746747 6.015110 1.090924 3.449684 3.453829 2.180544 3.933538 6.843596 7.073201 7.441788 4.673997 4.650598 3.753207 5.549183 6.065138 0.000000 5.259295 4.905279 4.822222 5.846408 2.634098 4.803366 4.690820 2.187108 4.019759 5.502006 4.336400 3.456843 1.097191 3.438917 3.914540 2.168266 5.929077 4.871983 5.647375 4.704131 5.822366 2.295185 6.097233 4.150336 4.354302 0.000000 7.406136 4.737990 4.055342 2.577231 4.663204 6.705142 7.464282 3.438269 5.160095 7.936506 8.005140 2.174352 3.912065 2.166880 1.094912 3.434468 8.842009 8.907368 9.294615 2.671862 7.148385 5.501335 7.812874 7.976688 2.523692 5.009253 0.000000 7.461372 6.439013 2.413389 4.014193 4.597541 7.021464 7.077129 3.448192 5.914620 7.752018 6.832109 3.935673 2.174087 2.175143 3.438330 1.093049 8.147788 7.283345 7.928399 2.759008 7.948347 4.632734 8.199235 6.638608 5.026552 2.505283 4.330630 0.000000 6.233085 6.056807 10.806047 11.135093 5.625871 4.685273 3.447036 6.645948 5.379104 2.173665 3.921200 7.492222 7.124817 8.999590 8.620356 8.306766 1.095319 3.438691 2.180421 10.332025 4.780024 5.267549 2.499140 5.016235 7.434813 6.771512 9.380762 8.855947 0.000000 5.122212 6.771256 9.783480 10.798152 5.108035 4.754718 3.444809 6.096245 5.549849 3.918336 2.174615 7.451076 5.954802 8.372506 8.466290 7.195122 3.438465 1.095507 2.179044 9.702225 5.554832 4.143433 5.014978 2.505117 7.812582 5.062281 9.496518 7.404601 4.346387 0.000000 6.490323 7.242360 10.703310 11.529664 6.024379 5.452369 3.937115 6.993146 6.224996 3.442405 3.444678 8.165314 7.030797 9.226767 9.191591 8.208120 2.180968 2.180876 1.095274 10.527693 5.943757 5.284911 4.345689 4.349398 8.393940 6.328585 10.128165 8.494147 2.513994 2.513119 0.000000 10.312080 8.613209 0.994417 2.377620 7.379385 9.841574 10.119897 5.996109 8.490328 10.677501 10.077230 5.693955 5.171339 3.255004 4.445163 3.768843 11.146702 10.578231 11.098899 1.963667 10.620271 7.700607 10.920945 9.906137 6.618007 5.813279 4.594470 3.377774 11.725545 10.756620 11.644168 0.000000 0.5686778 0.1322767 0.1206186 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= 222 222 222 222 222 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 11026 NPrTT= 56400 LenC2= 9244 LenP2D= 29448. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 5.86D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 222 222 222 222 222 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1317.74605643857 -1317.65833457431 0.087721864262 -1317.97647746156 -0.318142887250 -1317.98024925964 -0.003771798081 -1318.09508141021 -0.114832150577 -1318.12007537848 -0.024993968266 -1318.12106679838 -0.000991419904 -1318.12135461642 -0.000287818037 -1318.12138545933 -0.000030842908 -1318.12138757712 -0.000002117791 -1318.12138700928 0.000000567836 -1318.12138726199 -0.000000252709 -1318.12138720201 0.000000059984 -1318.12138740110 -0.000000199092 -1318.12138741724 -0.000000016135 -1318.12138741855 -0.000000001315 -1318.12138741863 -0.000000000081 -1318.12138741867 -0.000000000040 -1318.12138742 18 1.313694207964e+03 -6.141859046368e+03 1.986857078369e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777328. IVT= 182870 IEndB= 182870 NGot= 939524096 MDV= 574071321 LenX= 574071321 LenY= 574017056 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.21059331e+00 -1.87867251e+00 -1.24994604e+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 17 8 8 8 7 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 0.022467069 0.033279340 0.020528696 -0.028358253 0.052230566 0.042013790 0.000709148 -0.026600116 -0.016446389 -0.039999935 0.047554447 0.036853455 0.000496678 0.003434772 0.003263769 -0.008157930 -0.011602593 -0.025243206 -0.003469531 0.003987652 -0.008131265 0.018435350 -0.000934777 -0.005380348 0.010614105 -0.055600502 -0.043814056 -0.000837312 0.001642687 -0.004360452 -0.003182835 0.000321746 0.008139036 0.003142343 0.015698977 0.008877109 0.001977919 0.001341482 0.000442300 -0.006142514 0.003490652 0.003348179 -0.007629081 0.002787813 0.003266605 -0.003770406 -0.011366310 -0.006126936 0.004252509 -0.007544224 -0.008780705 -0.000481262 -0.001913752 0.010560367 0.005310011 -0.010479087 -0.000531030 0.026076669 -0.031071199 -0.024066760 -0.001181091 -0.006220298 0.009088532 0.001413136 0.002839667 0.002116214 -0.000598727 0.003284624 -0.004534573 -0.000716140 0.001538102 0.001634444 -0.000796490 -0.005014991 -0.002926575 0.004747854 -0.002961243 -0.002801241 -0.000408087 -0.000987239 -0.000543275 -0.000011395 0.001505361 0.000941604 0.001569046 -0.002005728 -0.003093609 0.000384532 -0.001533104 0.003179454 0.001920321 -0.003514480 0.000259560 0.002224298 0.004411754 0.002267305 0.055600502 0.015710201 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1318.14267044794 -1318.14273584200 -0.000065394053 -1318.14273560180 0.000000240194 -1318.14273621715 -0.000000615341 -1318.14273633559 -0.000000118447 -1318.14273635369 -0.000000018097 -1318.14273635641 -0.000000002723 -1318.14273635648 -0.000000000069 -1318.14273635648 0.000000000002 -1318.14273636 9 1.312690306175e+03 -6.109167081483e+03 1.970962582027e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777328. IVT= 182870 IEndB= 182870 NGot= 939524096 MDV= 574071321 LenX= 574071321 LenY= 574017056 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= 27028 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 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 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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 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 0.74384 1.22401 0.97447 1.01144 1.08605 0.92972 1.80287 1.80188 1.78225 0.22760 0.22764 0.22954 0.92155 0.90915 0.65560 0.97390 0.95384 0.57248 1.13253 0.85915 0.97642 0.86164 1.27948 1.07627 1.01701 0.41237 0.27466 0.33885 1.13236 0.85939 0.95212 0.89312 1.07614 1.11597 1.25310 0.30152 0.35960 0.50242 1.13254 0.85916 0.97569 0.85731 1.18347 1.15705 1.03285 0.33484 0.36220 0.35633 1.15912 0.83109 0.82402 0.74898 0.98246 1.01875 1.12438 0.14439 0.17658 0.41229 1.17449 0.81378 0.71689 0.94292 0.90354 0.94563 0.70478 0.16514 0.20531 0.15893 1.17438 0.81400 0.75308 0.38290 0.80812 0.87159 0.91004 0.14094 -0.18412 -0.17916 1.17442 0.81408 0.76976 0.30279 0.81270 0.93041 0.82032 -0.10622 -0.14382 0.11892 1.17453 0.81410 0.78810 0.24118 0.88508 0.82442 0.77203 0.02827 0.07914 0.12348 1.17439 0.81405 0.75250 0.56622 0.78865 0.92032 0.90109 0.19185 0.16634 0.12411 1.17438 0.81405 0.74967 0.55400 0.79514 0.89362 0.92800 0.23949 0.03085 0.21178 1.17434 0.81406 0.75127 0.55742 0.91037 0.92595 0.79247 0.02673 0.17716 0.20903 1.17433 0.81409 0.74605 0.56136 0.92716 0.88825 0.81607 0.15742 0.11373 0.24397 1.17431 0.81400 0.75362 0.43950 0.87927 0.91089 0.83258 -0.07275 -0.15057 0.15359 1.17441 0.81396 0.75466 0.58617 0.93215 0.90277 0.76642 0.10288 0.11461 0.20717 1.17440 0.81401 0.75533 0.56050 0.91401 0.92246 0.76871 0.02574 0.17264 0.19607 1.17442 0.81414 0.75744 0.52593 0.78547 0.89359 0.92255 0.20987 -0.01066 0.14180 1.17442 0.81414 0.75633 0.53150 0.78004 0.91173 0.91050 0.17822 0.11888 0.05414 1.17443 0.81416 0.75687 0.53830 0.78693 0.91800 0.89487 0.21404 0.12580 0.01038 1.17464 0.81386 0.80648 0.23603 0.92142 0.77543 0.74370 0.14345 0.11226 0.16605 0.50588 0.17485 0.49086 0.17037 0.51410 0.23841 0.51128 0.21629 0.50496 0.18418 0.51443 0.25717 0.50964 0.21755 0.51126 0.21305 0.51478 0.24909 0.51511 0.24972 0.51482 0.24718 0.47256 0.14328 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 Cl O O O N 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 -0.027847 -0.228387 -0.445745 -0.251445 -0.422063 -0.731420 0.508239 0.506653 0.269673 -0.399518 -0.390973 -0.338795 -0.442429 0.265544 -0.355211 -0.303875 -0.214540 -0.229917 -0.233792 0.106674 0.319272 0.338762 0.247482 0.272430 0.310859 0.228402 0.272809 0.275688 0.236135 0.235178 0.237993 0.384164 0.00000 1.37852924e+00 -2.00098840e+00 6.07805057e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.5039 -5.0860 0.1545 6.1781 -122.3063 -122.6448 -122.4915 1.2439 -11.4327 -3.2936 0.1746 -0.1639 -0.0106 1.2439 -11.4327 -3.2936 -22.9662 -80.9153 -35.8020 -14.8806 -113.8318 -16.5321 5.1672 -24.2028 -8.5427 -9.7742 -8866.5530 -1652.9456 -833.4432 387.1986 -635.3847 -177.2838 -127.4707 -279.4686 -122.3066 -1512.5769 -1614.7820 -413.7541 -9.5765 -83.1542 -66.5218 0 -1318.1427364 8.527E-9 9.322E-6 0.1297739,-0.1218849,-0.0078891,0.9248364,-8.4999125,-2.4487216 C01 [X(C15H12Cl1N1O3)] 1.3785292 -2.0009884 0.0607805 @ -0.000002894 0.000003064 0.000002876 0.000010106 -0.000011287 0.000007179 -0.000005962 -0.000023109 0.000006230 0.000005291 -0.000013503 0.000000812 0.000006749 0.000002663 -0.000002883 0.000022202 -0.000010351 -0.000005710 -0.000003139 0.000018138 -0.000006331 -0.000005040 -0.000009187 -0.000011947 -0.000026858 0.000010962 -0.000003757 -0.000004482 0.000005522 0.000014022 0.000009229 -0.000025776 0.000007093 -0.000004854 0.000001573 -0.000001106 0.000002168 0.000002748 0.000001876 -0.000005271 -0.000004394 -0.000004799 0.000003147 0.000002632 0.000001385 0.000002567 0.000001212 0.000000254 0.000002750 -0.000020428 0.000007233 -0.000014601 0.000017594 0.000018797 0.000007029 0.000008204 -0.000016477 0.000008331 0.000037287 -0.000018821 -0.000001317 0.000001232 0.000002566 -0.000002573 0.000001891 0.000002476 0.000002170 -0.000002144 0.000000807 -0.000003318 0.000005515 0.000000434 0.000001388 -0.000000660 -0.000002586 -0.000001730 0.000000693 -0.000000478 0.000000857 -0.000001172 -0.000005874 -0.000001835 0.000001057 -0.000002039 0.000001523 0.000001989 0.000003816 0.000001915 -0.000000952 0.000001507 0.000000097 -0.000001732 0.000009023 -0.000003647 0.000000719 -0.000005576 277.61839999999984 AuxInfo=1/0/N:19,17,18,10,11,15,16,12,13,7,14,8,6,9,20,1,5,2,3,4/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,18.1,20.1/rA:32ClO1OO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s1;s6;s5;s2s5s6;s7;s7;s8;s8;;s12s14;s13s14;s10;s11;s17s18;s3s4s14;s6;s5;s10;s11;s12;s13;s15;s16;s17;s18;s19;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000246402 EM64L-G09RevD.01 29-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C15H12ClNO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 277.61839999999984 0 1 AuxInfo=1/0/N:19,17,18,10,11,15,16,12,13,7,14,8,6,9,20,1,5,2,3,4/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,18.1,20.1/rA:32ClO1OO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s1;s6;s5;s2s5s6;s7;s7;s8;s8;;s12s14;s13s14;s10;s11;s17s18;s3s4s14;s6;s5;s10;s11;s12;s13;s15;s16;s17;s18;s19;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18475.inp" -scrdir="/scratch/" chk=000246402-Freq.chk nprocshared=4 mem=7GB #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 000246402 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 35 16 16 16 14 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 34.9688527 15.9949146 15.9949146 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 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 0 2 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 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| 0.000125 0.000037 0.098300 0.030601 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.626099e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1507.3714048740 232 540 232 75 75 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 32 32 32 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 0 277.61839999999984 AuxInfo=1/0/N:19,17,18,10,11,15,16,12,13,7,14,8,6,9,20,1,5,2,3,4/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,18.1,20.1/rA:32ClO1OO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s1;s6;s5;s2s5s6;s7;s7;s8;s8;;s12s14;s13s14;s10;s11;s17s18;s3s4s14;s6;s5;s10;s11;s12;s13;s15;s16;s17;s18;s19;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.568381 0.000000 9.364811 7.756415 0.000000 9.442688 7.166761 2.323002 0.000000 3.356770 2.356090 6.420582 6.540603 0.000000 1.910126 2.444343 8.887990 8.858900 2.470692 0.000000 2.850431 3.636509 9.142085 9.406751 2.952357 1.518067 0.000000 4.589878 3.005352 5.053416 5.137014 1.417412 3.850309 4.318450 0.000000 2.783528 1.263308 7.565925 7.363434 1.388811 1.549284 2.591650 2.529319 0.000000 4.129670 4.126813 9.723518 9.902922 3.815383 2.512518 1.420183 5.041607 3.355452 0.000000 3.155525 4.706122 9.083975 9.681247 3.372793 2.583868 1.417881 4.625393 3.503466 2.447500 0.000000 5.365836 2.928538 4.865001 4.315202 2.496586 4.587076 5.312849 1.423392 3.062301 5.891235 5.853595 0.000000 5.413465 4.404335 4.181642 4.885446 2.424640 4.853169 5.007426 1.423866 3.760689 5.755013 4.940858 2.463788 0.000000 7.263045 5.363002 2.404700 2.443003 4.250239 6.671101 7.099163 2.834334 5.264056 7.690508 7.271509 2.460359 2.444852 0.000000 6.666720 4.285343 3.712427 2.910336 3.759646 5.976121 6.625305 2.439822 4.462695 7.167031 7.054125 1.405425 2.817355 1.419002 0.000000 6.708561 5.402101 2.778701 3.711697 3.720356 6.185435 6.387749 2.453353 4.970809 7.058891 6.325033 2.842688 1.402942 1.419872 2.450477 0.000000 5.264473 5.435225 10.198656 10.600185 4.783181 3.822217 2.457484 5.889239 4.603463 1.411686 2.825917 6.848564 6.345085 8.365518 8.019650 7.598971 0.000000 4.541333 5.888436 9.595966 10.397898 4.441305 3.869620 2.455360 5.540966 4.714063 2.822961 1.413219 6.819675 5.621872 7.986604 7.922841 6.927547 2.444309 0.000000 5.436765 6.197988 10.137817 10.835205 5.049128 4.357314 2.841847 6.111542 5.168833 2.449842 2.451930 7.268858 6.286105 8.503912 8.369236 7.538722 1.414384 1.413530 0.000000 8.700070 6.725769 1.408193 1.255847 5.732046 8.145811 8.570448 4.315683 6.718688 9.121402 8.713848 3.797640 3.816287 1.481959 2.494195 2.539149 9.745190 9.369558 9.862602 0.000000 2.421129 2.500630 9.690782 9.455046 3.352481 1.099249 2.182684 4.641972 2.134315 2.694822 3.431502 5.140449 5.774915 7.395665 6.545431 7.055114 4.085746 4.604117 4.869895 8.846804 0.000000 3.239712 3.221414 6.714488 7.150171 1.025523 2.517656 2.541733 2.080403 2.050915 3.548467 2.567648 3.383557 2.537860 4.755914 4.520178 3.937982 4.327412 3.571212 4.339592 6.219150 3.560251 0.000000 4.471535 3.810957 9.996495 9.929584 4.110911 2.696311 2.183611 5.266183 3.367633 1.096688 3.442542 5.873785 6.171112 7.857704 7.164660 7.411677 2.175687 3.919633 3.441608 9.264921 2.482665 4.107527 0.000000 2.700319 4.875850 8.913961 9.579930 3.389732 2.811830 2.178303 4.579453 3.644736 3.439960 1.096279 5.845091 4.804416 7.161187 7.005188 6.172313 3.921143 2.180069 3.444296 8.587936 3.756011 2.534728 4.347592 0.000000 5.170917 2.214538 5.843620 4.987618 2.744583 4.313019 5.247437 2.179337 2.775891 5.746746 6.015110 1.090924 3.449684 3.453829 2.180543 3.933539 6.843596 7.073201 7.441787 4.673997 4.650598 3.753207 5.549182 6.065137 0.000000 5.259295 4.905279 4.822223 5.846409 2.634098 4.803366 4.690820 2.187108 4.019759 5.502005 4.336399 3.456843 1.097191 3.438917 3.914540 2.168267 5.929077 4.871983 5.647375 4.704132 5.822365 2.295186 6.097233 4.150336 4.354302 0.000000 7.406136 4.737990 4.055343 2.577231 4.663204 6.705142 7.464282 3.438268 5.160095 7.936506 8.005140 2.174352 3.912065 2.166881 1.094912 3.434468 8.842009 8.907368 9.294614 2.671863 7.148385 5.501335 7.812874 7.976687 2.523692 5.009253 0.000000 7.461372 6.439013 2.413389 4.014193 4.597541 7.021464 7.077128 3.448193 5.914620 7.752018 6.832109 3.935672 2.174087 2.175142 3.438330 1.093048 8.147788 7.283346 7.928398 2.759008 7.948347 4.632734 8.199235 6.638607 5.026551 2.505283 4.330630 0.000000 6.233085 6.056807 10.806047 11.135092 5.625871 4.685273 3.447036 6.645948 5.379104 2.173665 3.921200 7.492222 7.124816 8.999589 8.620356 8.306766 1.095319 3.438691 2.180420 10.332026 4.780024 5.267549 2.499140 5.016234 7.434813 6.771511 9.380762 8.855946 0.000000 5.122212 6.771256 9.783480 10.798152 5.108035 4.754718 3.444809 6.096245 5.549849 3.918335 2.174615 7.451076 5.954801 8.372505 8.466289 7.195122 3.438464 1.095506 2.179044 9.702226 5.554832 4.143433 5.014978 2.505117 7.812581 5.062280 9.496518 7.404600 4.346386 0.000000 6.490324 7.242360 10.703310 11.529664 6.024380 5.452369 3.937116 6.993147 6.224996 3.442405 3.444679 8.165315 7.030797 9.226767 9.191592 8.208120 2.180968 2.180876 1.095275 10.527694 5.943757 5.284911 4.345690 4.349399 8.393940 6.328584 10.128166 8.494147 2.513993 2.513119 0.000000 10.312081 8.613209 0.994417 2.377620 7.379385 9.841574 10.119897 5.996109 8.490328 10.677502 10.077230 5.693955 5.171339 3.255004 4.445163 3.768844 11.146702 10.578232 11.098899 1.963667 10.620271 7.700608 10.920946 9.906137 6.618007 5.813279 4.594470 3.377775 11.725545 10.756620 11.644169 0.000000 C15H12ClNO3 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 0 277.61839999999984 AuxInfo=1/0/N:19,17,18,10,11,15,16,12,13,7,14,8,6,9,20,1,5,2,3,4/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,18.1,20.1/rA:32ClO1OO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s1;s6;s5;s2s5s6;s7;s7;s8;s8;;s12s14;s13s14;s10;s11;s17s18;s3s4s14;s6;s5;s10;s11;s12;s13;s15;s16;s17;s18;s19;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5686777 0.1322767 0.1206186 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= 11026 NPrTT= 56400 LenC2= 9244 LenP2D= 29448. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 5.86D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 222 222 222 222 222 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1317.76494220104 -1317.30267458168 0.462267619364 -1317.91880430652 -0.616129724846 -1318.03588715730 -0.117082850772 -1318.11591984563 -0.080032688337 -1318.13872526620 -0.022805420565 -1318.14211234765 -0.003387081446 -1318.14254689105 -0.000434543400 -1318.14262244801 -0.000075556965 -1318.14263152770 -0.000009079691 -1318.14273484893 -0.000103321231 -1318.14273483929 0.000000009646 -1318.14273509950 -0.000000260210 -1318.14273527544 -0.000000175947 -1318.14273530917 -0.000000033723 -1318.14273531100 -0.000000001835 -1318.14273531121 -0.000000000204 -1318.14273531123 -0.000000000027 -1318.14273531121 0.000000000019 -1318.14273531 19 1.312690192964e+03 -6.109166577705e+03 1.970962244556e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=371777708. IVT= 183250 IEndB= 183250 NGot= 939524096 MDV= 574070941 LenX= 574070941 LenY= 574016676 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= 27028 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 939523540 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=371604166. 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.19D-14 1.01D-09 XBig12= 5.97D+02 1.86D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.19D-14 1.01D-09 XBig12= 1.77D+02 2.74D+00. 96 vectors produced by pass 2 Test12= 1.19D-14 1.01D-09 XBig12= 9.27D-01 1.75D-01. 96 vectors produced by pass 3 Test12= 1.19D-14 1.01D-09 XBig12= 8.77D-04 3.43D-03. 85 vectors produced by pass 4 Test12= 1.19D-14 1.01D-09 XBig12= 1.58D-07 6.91D-05. 14 vectors produced by pass 5 Test12= 1.19D-14 1.01D-09 XBig12= 1.52D-11 3.55D-07. 3 vectors produced by pass 6 Test12= 1.19D-14 1.01D-09 XBig12= 3.06D-15 4.23D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 486 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 198.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 268.727 2.676 178.515 2.975 -21.792 149.725 432.269 4.610 370.354 -0.629 -85.960 328.629 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2301.200S 2018-01-29T23:38:26.000+01:00 -100.70705 -18.80969 -18.76634 -18.76375 -14.06744 -10.03721 -10.03467 -9.99248 -9.97928 -9.95077 -9.93418 -9.93317 -9.93304 -9.93262 -9.93234 -9.93138 -9.92946 -9.92816 -9.92418 -9.91810 -9.18559 -7.01158 -6.99759 -6.99755 -1.01382 -0.98025 -0.93303 -0.89095 -0.81717 -0.79561 -0.78164 -0.72121 -0.71043 -0.70103 -0.69779 -0.65663 -0.61940 -0.59169 -0.57340 -0.56402 -0.54891 -0.53676 -0.50897 -0.49365 -0.47630 -0.45201 -0.44134 -0.43443 -0.42111 -0.41352 -0.41057 -0.40434 -0.40309 -0.39913 -0.39791 -0.39233 -0.37958 -0.36918 -0.36191 -0.34904 -0.34136 -0.33858 -0.33174 -0.32496 -0.31840 -0.29180 -0.27893 -0.27496 -0.27310 -0.25356 -0.25294 -0.24610 -0.23421 -0.22583 -0.21898 -0.10553 -0.08047 -0.06716 -0.05870 -0.05484 -0.01560 0.01419 0.03924 0.04512 0.06648 0.07691 0.08137 0.10063 0.10443 0.11042 0.11987 0.12982 0.13569 0.13939 0.14147 0.14606 0.15107 0.15304 0.16720 0.18359 0.18640 0.19316 0.20226 0.20517 0.21753 0.23307 0.23824 0.24538 0.25158 0.25419 0.26531 0.27001 0.27293 0.28797 0.29399 0.29794 0.31046 0.31550 0.31993 0.32163 0.32896 0.33348 0.33967 0.34367 0.34855 0.35114 0.35457 0.37065 0.37198 0.37435 0.37840 0.38349 0.38997 0.39943 0.40068 0.41356 0.41659 0.41845 0.42512 0.42801 0.44075 0.44908 0.45590 0.46248 0.47685 0.48633 0.49409 0.50272 0.52394 0.53180 0.56025 0.57024 0.58690 0.59236 0.60190 0.60667 0.61425 0.62539 0.63136 0.63623 0.64557 0.65427 0.67452 0.67938 0.69298 0.70124 0.71259 0.72879 0.75453 0.78283 0.79169 0.80714 0.81815 0.82743 0.83415 0.86095 0.87369 0.89099 0.89800 0.91217 0.91584 0.92038 0.94548 0.96214 0.96969 0.99343 1.03108 1.03761 1.04087 1.04805 1.05263 1.06439 1.10406 1.12342 1.14189 1.18952 1.22256 1.24203 1.25183 1.29521 1.30356 1.36728 1.42350 1.46475 1.47231 1.57719 1.68881 1.72165 5.89628 5.91853 5.91940 8.70817 22.24829 22.29815 22.43213 22.46947 22.51898 22.52906 22.55836 22.56180 22.59437 22.62798 22.63469 22.65288 22.71106 22.74828 22.76230 31.48874 41.45960 41.53139 41.54403 217.58751 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 Cl O O O N 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 -0.027894 -0.228427 -0.445740 -0.251420 -0.422107 -0.731316 0.508137 0.506905 0.269657 -0.399469 -0.390918 -0.338946 -0.442365 0.265346 -0.355106 -0.303818 -0.214533 -0.229958 -0.233791 0.106656 0.319282 0.338764 0.247467 0.272402 0.310853 0.228389 0.272768 0.275674 0.236153 0.235188 0.238000 0.384169 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 O O N C C C C C C C C C C C C C C C -0.027894 -0.228427 -0.061572 -0.251420 -0.083342 -0.412034 0.508137 0.506905 0.269657 -0.152003 -0.118516 -0.028094 -0.213977 0.265346 -0.082337 -0.028144 0.021620 0.005230 0.004210 0.106656 0.00000 1.30080082e+00 1.99558625e+00 -4.83244411e-01 2.68727446e+02 2.67636797e+00 1.78515236e+02 2.97507460e+00 -2.17915141e+01 1.49725079e+02 -3.8126 -0.0030 -0.0029 -0.0018 3.1933 5.4884 12.8287 25.7666 36.9327 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.9834 25.7243 36.9105 52.6542 61.1780 85.0233 95.7930 116.7503 161.0442 179.0083 200.8542 208.3974 296.9330 303.6817 323.1523 361.1426 378.7407 400.0339 413.5824 469.4579 494.3830 505.1338 551.4080 577.8933 590.0955 613.3811 628.2402 640.1648 659.3262 681.9751 688.1595 704.7826 736.9412 751.7002 765.1413 773.5721 830.3711 844.6224 855.1619 860.1157 887.5789 924.1836 943.4790 979.6014 982.6326 988.8103 996.8026 1002.5973 1012.7153 1021.4862 1027.7320 1084.0306 1126.6505 1151.3305 1166.3555 1176.1335 1188.9182 1193.4151 1197.1184 1222.9645 1268.2826 1269.1963 1308.4716 1322.9581 1326.9743 1376.1574 1381.7192 1424.6848 1436.4869 1479.9966 1498.2562 1516.1871 1586.1213 1589.5367 1607.4469 1617.6308 1630.0659 1644.4009 3107.6860 3123.0156 3126.5453 3128.1321 3141.6604 3153.0465 3159.2375 3169.7884 3180.2444 3199.0103 3481.6891 3534.4820 5.7708 6.3145 4.3486 7.1024 10.0208 6.2338 7.5892 7.8822 7.2156 8.6141 5.4206 6.6596 6.3705 5.3092 7.5169 7.1603 8.4368 2.8620 2.9530 4.5399 5.4845 2.6935 4.8661 6.1673 1.2379 6.3921 6.8298 4.5262 2.3841 1.9407 3.4561 1.9810 3.1609 6.2736 4.4684 2.2947 5.1481 1.4049 2.6076 1.5996 1.5140 2.0954 2.5993 1.3733 1.5730 3.9718 4.7686 1.3237 1.3381 2.7355 2.1905 1.6024 1.3248 1.6795 2.4049 1.0653 1.2917 1.3512 1.1869 1.7252 1.7310 2.0525 1.4570 2.6759 1.2785 5.4559 7.1981 4.4283 2.1820 2.2484 2.1961 2.6899 5.5424 5.7434 5.9387 5.0418 6.6640 8.5842 1.0876 1.0906 1.0862 1.0884 1.0911 1.0959 1.0912 1.1015 1.0947 1.0952 1.0765 1.0642 0.0005 0.0025 0.0035 0.0116 0.0221 0.0266 0.0410 0.0633 0.1103 0.1626 0.1288 0.1704 0.3309 0.2885 0.4625 0.5502 0.7130 0.2698 0.2976 0.5895 0.7898 0.4049 0.8717 1.2135 0.2540 1.4169 1.5882 1.0929 0.6106 0.5318 0.9643 0.5798 1.0114 2.0886 1.5413 0.8091 2.0914 0.5905 1.1235 0.6972 0.7027 1.0545 1.3633 0.7765 0.8949 2.2880 2.7917 0.7839 0.8085 1.6817 1.3632 1.1095 0.9908 1.3117 1.9275 0.8683 1.0758 1.1338 1.0021 1.5203 1.6405 1.9480 1.4697 2.7593 1.3264 6.0877 8.0967 5.2957 2.6528 2.9016 2.9046 3.6432 8.2152 8.5499 9.0409 7.7731 10.4327 13.6762 6.1886 6.2668 6.2562 6.2751 6.3452 6.4193 6.4169 6.5208 6.5231 6.6035 7.6885 7.8326 3.6771 0.4247 0.1570 0.2302 1.0403 1.7397 0.7031 4.2946 1.2281 2.0520 0.4954 3.4128 2.6824 1.1989 1.3231 2.0715 33.4103 1.6449 0.5103 10.3632 6.9860 63.6193 2.3647 3.9104 74.8904 0.4724 3.5480 91.4412 17.6654 83.8895 54.8334 49.8632 36.4771 19.7820 13.8600 16.3307 10.3609 29.1377 3.3395 2.0379 56.6362 0.8180 2.7994 0.1217 1.3400 0.6594 181.6354 0.1328 0.9258 168.8324 5.3913 7.6248 20.4910 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