Gaussian 09 GINC-KIMIK2070 CBGUSER 000052529 EM64L-G09RevD.01 18-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 275.6256999999998 0 1 AuxInfo=1/0/N:20,9,10,12,14,15,17,11,19,6,7,13,8,16,18,1,5,4,3,2/E:(2,3)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.3,11.3,12.3,13.3,14.3,15.3,17.1,18.2/rA:31ClOON2N1C3C3C3C3C3C3C3C3C3C3C3C3C3C2CHHHHHHHHHHH/rB:;;s3;;;;s6s7;s6;s6;s7;s7;s2;s9s13;s10s13;s1s11;s12;s4s16s17;s5s8;s2;s9;s10;s11;s12;s14;s15;s17;s20;s20;s20;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5469.inp" -scrdir="/scratch/" chk=000052529.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000052529 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 35 16 16 14 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 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 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 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 1 2 2 3 3 4 5 6 6 6 7 7 7 8 9 9 10 10 11 11 12 12 13 13 14 15 16 17 17 20 20 20 16 13 20 4 31 18 19 8 9 10 8 11 12 19 14 21 15 22 16 23 17 24 14 15 25 26 18 18 27 28 29 30 1.7222 1.3608 1.4269 1.3945 0.9721 1.2959 1.1607 1.4781 1.3831 1.3832 1.3433 1.4545 1.4528 1.4275 1.395 1.0867 1.3949 1.0868 1.3405 1.0849 1.3391 1.084 1.3948 1.3949 1.0865 1.0847 1.4964 1.495 1.0838 1.0953 1.0949 1.0953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 4 3 8 8 9 8 8 11 6 6 7 6 6 14 6 6 15 7 7 16 7 7 17 2 2 14 9 9 13 10 10 13 1 1 11 12 12 18 4 4 16 2 2 2 28 28 29 2 3 4 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 20 20 20 20 20 20 20 31 18 9 10 10 11 12 12 7 19 19 14 21 21 15 22 22 16 23 23 17 24 24 14 15 15 13 25 25 13 26 26 11 18 18 18 27 27 16 17 17 28 29 30 29 30 30 117.0861 101.6366 108.1438 119.1613 119.1372 121.7014 120.244 120.1944 119.5616 120.6668 120.1655 119.1578 119.1497 121.5477 119.3027 119.1488 121.4868 119.3644 120.9055 121.0191 118.0754 121.0825 121.9393 116.978 119.994 120.0075 119.9985 120.0001 119.6662 120.3337 120.0016 116.1659 123.8326 121.1132 118.0634 120.8234 120.78 117.732 121.488 121.896 121.2571 116.8469 111.5547 107.1692 111.551 106.9711 112.2715 106.9691 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A49 A50 5 5 19 19 8 8 1 1 -1 -2 180.1249 estimate D2E/DX2|estimate D2E/DX2 180.0469 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 20 20 13 13 13 31 3 3 9 9 10 10 8 8 10 10 8 8 9 9 11 11 12 12 8 8 12 12 8 8 11 11 6 6 21 21 6 6 22 22 7 7 23 23 7 7 24 24 2 2 15 15 2 2 14 14 1 1 11 11 12 12 27 27 2 2 2 2 2 3 4 4 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 13 13 20 20 20 4 18 18 8 8 8 8 9 9 9 9 10 10 10 10 8 8 8 8 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 14 14 14 14 15 15 15 15 18 18 18 18 18 18 18 18 14 15 28 29 30 18 16 17 7 19 7 19 14 21 14 21 15 22 15 22 6 19 6 19 16 23 16 23 17 24 17 24 13 25 13 25 13 26 13 26 1 18 1 18 18 27 18 27 9 25 9 25 10 26 10 26 4 17 4 17 4 16 4 16 -179.9981 -0.0134 -63.2176 -179.9946 63.2329 179.9997 179.9877 -0.0081 -91.1529 90.0037 88.8789 -89.9645 -179.9703 0.0151 -0.003 179.9825 179.9724 -0.0025 0.0051 -179.9699 -178.8558 -0.0008 1.1406 179.9956 179.9878 0.0013 -0.0086 -179.9951 179.9997 0.127 -0.0039 -179.8766 -0.0007 179.995 -179.9864 0.0092 -0.0035 179.9976 179.9719 -0.027 -179.9896 0.0208 -0.0027 -179.9923 0.0031 -179.948 179.8819 -0.0692 179.9867 -0.0089 0.0021 -179.9935 -179.9846 0.0142 0.0 179.9988 -0.0066 179.9893 179.9833 -0.0208 -179.9955 0.0085 -0.0463 179.9578 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 156 186 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 31 31 31 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= 10731 NPrTT= 55067 LenC2= 9079 LenP2D= 29412. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 3.85D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00700 0.00985 0.01322 0.01375 0.01556 0.01670 0.01896 0.01952 0.02007 0.02031 0.02042 0.02086 0.02150 0.02156 0.02159 0.02169 0.02207 0.02241 0.02245 0.02289 0.02298 0.02346 0.02548 0.03099 0.03675 0.07756 0.08539 0.09839 0.10714 0.14105 0.14702 0.15723 0.15977 0.16004 0.16010 0.16022 0.16026 0.16060 0.16156 0.16563 0.20253 0.21486 0.21852 0.22725 0.23091 0.23230 0.24366 0.24603 0.24889 0.24966 0.25826 0.26566 0.27910 0.29720 0.30932 0.33281 0.33424 0.33600 0.34208 0.34233 0.34567 0.35186 0.35204 0.35227 0.35440 0.35543 0.35561 0.35859 0.36845 0.37698 0.40559 0.41192 0.42227 0.43683 0.43962 0.45989 0.46549 0.47435 0.48437 0.51624 0.53209 0.53552 0.56998 0.57644 0.59938 0.71087 1.22679 RFO step: Lambda=-4.30050350D-07. 1 2 3 0.00174647 0.00000276 0.00000000 0.00000221 0.00000017 0.00000017 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 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 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 3.42574 2.63644 2.77409 2.74498 1.87419 2.54558 2.26640 2.79484 2.70252 2.69231 2.67740 2.75215 2.75388 2.71446 2.64555 2.07014 2.66141 2.06850 2.59825 2.06800 2.60114 2.06643 2.68457 2.68214 2.06691 2.06701 2.76033 2.75884 2.06527 2.09151 2.07729 2.09133 2.05968 1.78490 1.92037 2.09770 2.13049 2.05380 2.10393 2.13842 2.04025 2.20163 2.01762 2.06394 2.11777 2.08365 2.08167 2.12144 2.08671 2.07340 2.11416 2.08032 2.08839 2.12568 2.07107 2.08442 2.01333 2.17798 2.09176 2.09420 2.11856 2.07042 2.08660 2.08231 2.11401 2.07820 2.07071 2.13426 2.12152 2.11685 2.04447 2.05840 2.19572 2.02884 1.94018 1.83268 1.93987 1.91613 1.91760 1.91573 3.16029 3.14703 -3.13139 -0.00688 -1.06360 -3.13457 1.07828 3.12737 3.13276 -0.03257 -2.57980 0.56478 0.61562 -2.52298 -3.13170 0.02441 -0.04161 3.11450 3.12291 0.04354 0.03385 -3.04552 -2.95074 0.18779 0.22859 -2.91607 3.12332 0.00909 -0.05394 3.11501 -3.14028 0.06990 0.03774 -3.03526 0.01817 -3.12628 -3.13793 0.00081 -0.00276 -3.11963 3.07706 -0.03980 -3.11383 0.02179 0.00028 3.13590 0.01095 -3.10180 3.08345 -0.02931 3.13971 0.00089 0.01429 -3.12453 3.13751 -0.02927 -0.02188 3.09453 -0.00041 -3.12055 -3.13606 0.02699 3.12164 -0.04333 -0.04765 3.07057 0.00001 0.00009 0.00005 -0.00014 0.00001 -0.00010 0.00004 -0.00012 0.00009 0.00003 -0.00001 0.00000 -0.00003 0.00008 -0.00008 0.00001 -0.00011 0.00003 -0.00003 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00002 0.00003 -0.00006 0.00001 -0.00001 -0.00001 0.00000 0.00007 0.00000 -0.00010 0.00003 0.00000 -0.00003 0.00006 -0.00006 0.00000 -0.00002 0.00004 -0.00002 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00002 -0.00003 0.00000 0.00003 -0.00002 -0.00004 0.00005 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00001 -0.00002 0.00004 -0.00002 0.00001 -0.00001 0.00000 0.00004 -0.00004 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00004 0.00003 -0.00002 -0.00001 0.00002 0.00001 0.00002 -0.00009 0.00008 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00004 -0.00004 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00003 -0.00001 -0.00002 0.00003 0.00000 0.00003 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00004 0.00003 -0.00003 0.00004 0.00004 -0.00004 0.00006 -0.00002 -0.00005 -0.00007 -0.00008 0.00001 0.00001 0.00002 0.00004 -0.00009 -0.00006 0.00000 0.00004 -0.00003 0.00004 -0.00009 -0.00001 0.00003 -0.00003 0.00002 0.00002 0.00001 0.00002 -0.00002 0.00004 0.00006 0.00001 0.00001 0.00001 -0.00002 0.00001 0.00003 -0.00002 0.00002 0.00019 -0.00002 0.00010 0.00004 -0.00007 0.00003 -0.00002 0.00001 0.00001 -0.00010 0.00001 0.00009 -0.00003 0.00006 -0.00003 -0.00001 0.00004 -0.00003 0.00002 -0.00004 0.00003 -0.00005 -0.00002 0.00006 -0.00001 0.00009 -0.00008 0.00006 -0.00008 0.00002 0.00003 -0.00001 -0.00002 -0.00001 0.00004 -0.00003 0.00003 0.00003 -0.00006 -0.00013 0.00010 -0.00001 0.00009 0.00008 -0.00001 -0.00004 -0.00017 0.00006 -0.00008 -0.00028 0.00022 0.00006 -0.00009 -0.00014 -0.00026 -0.00089 0.00116 -0.00049 -0.00045 -0.00030 -0.00025 -0.00010 0.00014 0.00008 -0.00005 -0.00011 -0.00007 -0.00004 0.00013 0.00015 0.00058 0.00043 0.00070 0.00054 -0.00011 -0.00009 -0.00022 -0.00020 0.00007 0.00019 0.00018 0.00030 -0.00011 -0.00012 -0.00005 -0.00005 -0.00004 0.00007 -0.00006 0.00004 -0.00002 -0.00025 -0.00004 -0.00027 0.00032 0.00016 0.00021 0.00004 0.00005 0.00005 0.00020 0.00020 0.00004 -0.00007 -0.00012 -0.00023 -0.00099 0.00050 -0.00076 0.00073 0.00086 -0.00076 0.00102 -0.00060 0.00006 0.00023 0.00019 -0.00030 0.00000 -0.00015 -0.00003 -0.00015 0.00028 0.00009 -0.00004 0.00003 -0.00017 0.00034 -0.00011 -0.00001 -0.00013 0.00003 -0.00007 0.00001 -0.00003 0.00005 -0.00005 -0.00009 -0.00004 -0.00006 0.00008 -0.00009 0.00002 -0.00006 0.00002 -0.00003 -0.00019 0.00019 -0.00025 0.00001 0.00020 -0.00017 0.00021 -0.00014 -0.00005 0.00021 0.00003 -0.00023 0.00010 -0.00011 0.00001 0.00008 -0.00006 -0.00001 0.00005 0.00017 -0.00021 0.00007 0.00019 -0.00024 -0.00009 -0.00005 0.00015 -0.00011 0.00012 -0.00001 -0.00003 -0.00002 0.00005 -0.00001 0.00005 -0.00003 0.00001 -0.00012 0.00012 0.00030 -0.00028 -0.00004 -0.00014 -0.00017 0.00006 0.00013 0.00030 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0.00007 0.00012 -0.00019 0.00002 0.00017 -0.00018 -0.00009 0.00004 0.00006 -0.00005 0.00004 0.00002 0.00000 -0.00003 0.00002 -0.00002 0.00009 -0.00007 0.00004 -0.00008 0.00007 0.00017 -0.00018 -0.00004 -0.00005 -0.00009 0.00006 0.00009 0.00013 -0.00015 0.00038 0.00058 -0.00099 -0.00052 0.00114 0.00111 0.00132 -0.00383 0.00213 -0.00064 0.00097 0.00090 0.00037 0.00030 -0.00024 -0.00043 0.00034 0.00015 0.00053 0.00038 -0.00006 -0.00021 -0.00120 -0.00112 -0.00190 -0.00183 -0.00041 -0.00059 0.00026 0.00007 0.00047 0.00035 -0.00022 -0.00034 -0.00022 0.00002 -0.00003 0.00022 -0.00033 -0.00039 -0.00019 -0.00025 -0.00041 -0.00075 -0.00023 -0.00056 0.00066 -0.00016 0.00079 -0.00003 0.00027 0.00003 -0.00018 -0.00042 -0.00004 0.00002 0.00045 0.00051 -0.00171 0.00079 -0.00138 0.00113 0.00165 -0.00108 0.00243 -0.00029 3.42575 2.63660 2.77420 2.74468 1.87420 2.54545 2.26641 2.79459 2.70275 2.69240 2.67740 2.75215 2.75375 2.71471 2.64543 2.07015 2.66125 2.06855 2.59821 2.06803 2.60113 2.06646 2.68456 2.68211 2.06688 2.06695 2.76042 2.75873 2.06529 2.09148 2.07729 2.09132 2.05968 1.78507 1.92022 2.09774 2.13061 2.05366 2.10412 2.13829 2.04021 2.20173 2.01766 2.06379 2.11784 2.08360 2.08165 2.12150 2.08669 2.07336 2.11423 2.08044 2.08820 2.12570 2.07124 2.08424 2.01323 2.17801 2.09182 2.09415 2.11859 2.07044 2.08660 2.08228 2.11403 2.07818 2.07080 2.13420 2.12155 2.11677 2.04454 2.05857 2.19554 2.02879 1.94014 1.83259 1.93993 1.91621 1.91773 1.91558 3.16067 3.14761 -3.13238 -0.00740 -1.06246 -3.13346 1.07960 3.12355 3.13489 -0.03320 -2.57883 0.56568 0.61599 -2.52268 -3.13194 0.02398 -0.04127 3.11465 3.12343 0.04392 0.03378 -3.04573 -2.95193 0.18667 0.22669 -2.91790 3.12292 0.00850 -0.05368 3.11509 -3.13982 0.07025 0.03753 -3.03560 0.01794 -3.12626 -3.13796 0.00103 -0.00310 -3.12002 3.07688 -0.04005 -3.11424 0.02105 0.00005 3.13534 0.01161 -3.10196 3.08424 -0.02934 3.13998 0.00092 0.01411 -3.12494 3.13747 -0.02925 -0.02143 3.09504 -0.00213 -3.11976 -3.13744 0.02811 3.12328 -0.04440 -0.04521 3.07028 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000140 0.000035 0.009740 0.001747 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.477052e-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 1 2 2 3 3 4 5 6 6 6 7 7 7 8 9 9 10 10 11 11 12 12 13 13 14 15 16 17 17 20 20 20 16 13 20 4 31 18 19 8 9 10 8 11 12 19 14 21 15 22 16 23 17 24 14 15 25 26 18 18 27 28 29 30 1.8128 1.3951 1.468 1.4526 0.9918 1.3471 1.1993 1.479 1.4301 1.4247 1.4168 1.4564 1.4573 1.4364 1.4 1.0955 1.4084 1.0946 1.3749 1.0943 1.3765 1.0935 1.4206 1.4193 1.0938 1.0938 1.4607 1.4599 1.0929 1.1068 1.0993 1.1067 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-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 = -0.0001|-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 13 4 3 8 8 9 8 8 11 6 6 7 6 6 14 6 6 15 7 7 16 7 7 17 2 2 14 9 9 13 10 10 13 1 1 11 12 12 18 4 4 16 2 2 2 28 28 29 2 3 4 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 20 20 20 20 20 20 20 31 18 9 10 10 11 12 12 7 19 19 14 21 21 15 22 22 16 23 23 17 24 24 14 15 15 13 25 25 13 26 26 11 18 18 18 27 27 16 17 17 28 29 30 29 30 30 118.0111 102.2671 110.0289 120.1894 122.068 117.674 120.5464 122.5226 116.8978 126.1438 115.601 118.255 121.3393 119.3844 119.2711 121.5493 119.5597 118.7972 121.1325 119.1933 119.6558 121.7925 118.6637 119.4284 115.3551 124.789 119.8488 119.989 121.3845 118.6263 119.5533 119.3076 121.1236 119.0719 118.643 122.2842 121.5541 121.2868 117.1397 117.9379 125.8055 116.2437 111.1643 105.0048 111.1465 109.7859 109.8703 109.763 -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 = 0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A49 5 19 8 1 -1 181.0711 -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 20 20 13 13 13 31 3 3 9 9 10 10 8 8 10 10 8 8 9 9 11 11 12 12 8 8 12 12 8 8 11 11 6 6 21 21 6 6 22 22 7 7 23 23 7 7 24 24 2 2 15 15 2 2 14 14 1 1 11 11 12 12 27 2 2 2 2 2 3 4 4 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 13 13 20 20 20 4 18 18 8 8 8 8 9 9 9 9 10 10 10 10 8 8 8 8 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 14 14 14 14 15 15 15 15 18 18 18 18 18 18 18 14 15 28 29 30 18 16 17 7 19 7 19 14 21 14 21 15 22 15 22 6 19 6 19 16 23 16 23 17 24 17 24 13 25 13 25 13 26 13 26 1 18 1 18 18 27 18 27 9 25 9 25 10 26 10 26 4 17 4 17 4 16 4 -179.4154 -0.3941 -60.9399 -179.5977 61.7809 179.1852 179.4938 -1.8659 -147.8117 32.3598 35.2723 -144.5563 -179.4333 1.3986 -2.3841 178.4478 178.9293 2.4947 1.9392 -174.4954 -169.0647 10.7598 13.097 -167.0785 178.9532 0.5209 -3.0905 178.4771 -179.9249 4.0049 2.1626 -173.9076 1.0409 -179.1229 -179.7901 0.0462 -0.1584 -178.7416 176.3027 -2.2806 -178.4092 1.2487 0.016 179.6739 0.6275 -177.7203 176.6684 -1.6794 179.892 0.0512 0.8186 -179.0221 179.7663 -1.6768 -1.2533 177.3035 -0.0237 -178.7944 -179.683 1.5463 178.8567 -2.4825 -2.7299 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 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 0 275.6256999999998 AuxInfo=1/0/N:20,9,10,12,14,15,17,11,19,6,7,13,8,16,18,1,5,4,3,2/E:(2,3)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.3,11.3,12.3,13.3,14.3,15.3,17.1,18.2/rA:31ClOON2N1C3C3C3C3C3C3C3C3C3C3C3C3C3C2CHHHHHHHHHHH/rB:;;s3;;;;s6s7;s6;s6;s7;s7;s2;s9s13;s10s13;s1s11;s12;s4s16s17;s5s8;s2;s9;s10;s11;s12;s14;s15;s17;s20;s20;s20;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.417229 0.000000 4.410245 9.443156 0.000000 3.020622 9.638367 1.394459 0.000000 5.574570 7.256718 8.033684 7.128789 0.000000 6.454087 4.126879 6.672717 6.372976 3.566777 0.000000 4.034501 6.395690 4.767793 4.150461 3.449187 2.452418 0.000000 5.098578 5.604957 6.068555 5.493707 2.588221 1.478078 1.343252 0.000000 7.207595 3.658333 7.152628 6.964944 4.286614 1.383067 3.301371 2.467757 0.000000 7.173359 3.658383 7.122699 6.932155 4.286489 1.383199 3.284315 2.467565 2.415928 0.000000 2.673687 7.828865 4.638454 3.646108 3.486341 3.794386 1.454544 2.426568 4.615444 4.590043 0.000000 4.583255 6.087379 3.845437 3.638438 4.846647 2.827973 1.452832 2.424463 3.454014 3.437676 2.512282 0.000000 9.094277 1.360813 8.407407 8.478923 5.977238 2.766066 5.063140 4.244144 2.416039 2.415999 6.485650 4.869212 0.000000 8.521666 2.386449 8.019950 8.015672 5.472102 2.395481 4.556438 3.746868 1.394967 2.789714 5.934790 4.452058 1.394834 0.000000 8.492639 2.386631 7.993184 7.987108 5.471955 2.395508 4.544014 3.746674 2.789716 1.394877 5.914974 4.439314 1.394857 2.415925 0.000000 1.722207 8.746960 3.618246 2.442950 4.782429 4.884492 2.432159 3.645384 5.635565 5.604703 1.340455 2.862057 7.441974 6.901078 6.875810 0.000000 4.127234 7.205256 2.506369 2.434179 5.862231 4.166853 2.431621 3.643788 4.716710 4.693054 2.864239 1.339117 6.062723 5.656406 5.636612 2.548517 0.000000 2.762242 8.544826 2.179336 1.295949 5.911349 5.111265 2.854527 4.197777 5.752112 5.721685 2.468114 2.465234 7.333977 6.855959 6.830363 1.496395 1.495028 0.000000 5.208306 6.441233 7.102315 6.316164 1.160682 2.518562 2.389711 1.427541 3.348929 3.348388 2.771419 3.732518 5.112393 4.600466 4.600016 4.111846 4.821323 5.050603 0.000000 11.113276 1.426861 10.034705 10.276557 7.979068 4.942708 7.145400 6.382397 4.793315 4.103446 8.559738 6.803642 2.378227 3.670781 2.708812 9.451679 7.871225 9.215768 7.192989 0.000000 6.962447 4.530664 7.108153 6.848558 4.263326 2.160238 3.375807 2.696639 1.086728 3.405404 4.505560 3.630377 3.396099 2.147275 3.876385 5.482736 4.778340 5.668493 3.411060 5.763532 0.000000 6.898000 4.531416 7.053789 6.788203 4.261974 2.159759 3.344957 2.695231 3.405017 1.086765 4.457894 3.601926 3.396523 3.876430 2.147888 5.424975 4.735983 5.612475 3.408947 4.719590 4.310742 0.000000 2.789335 8.299247 5.625292 4.522466 2.817970 4.175088 2.217903 2.700061 5.008086 4.984402 1.084898 3.502326 6.938967 6.367048 6.348356 2.083907 3.949038 3.446820 2.446522 9.031661 4.846912 4.801944 0.000000 5.667157 5.138230 4.437787 4.501126 5.293385 2.505497 2.225360 2.712619 2.950042 2.947551 3.507697 1.084047 4.000082 3.684180 3.682115 3.946101 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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 0.74382 1.22403 0.97458 1.00954 1.09295 0.91832 1.78720 1.79947 1.80191 0.22794 0.22698 0.22745 0.73267 0.88880 0.91203 0.59973 0.84278 0.94511 1.13221 0.85946 0.93959 0.88122 1.08481 1.25074 1.13807 0.24822 0.41074 0.28883 1.13244 0.85928 0.96327 0.92065 1.15745 0.93557 1.32269 0.36108 0.22287 0.52699 1.16011 0.82982 0.92576 0.79817 1.15575 0.76631 0.87574 0.24617 -0.00804 0.27781 1.16035 0.82966 0.94616 0.74838 0.82544 1.08855 0.82739 0.20277 0.14706 0.21490 1.17423 0.81380 0.74932 0.42796 0.88476 0.83482 0.93668 -0.06128 0.17044 -0.21117 1.17434 0.81368 0.76177 0.42822 0.92942 0.92782 0.76712 -0.16723 -0.21373 0.21043 1.17423 0.81378 0.74910 0.41521 0.95515 0.87525 0.82001 -0.15371 0.01763 0.23977 1.17435 0.81396 0.75292 0.53155 0.89716 0.79638 0.94312 0.09508 0.20466 0.14839 1.17434 0.81390 0.75076 0.55107 0.89771 0.79452 0.94419 0.10997 0.19768 0.16830 1.17429 0.81387 0.74876 0.52293 0.90585 0.96156 0.78627 0.00560 0.16567 0.21194 1.17434 0.81383 0.75646 0.53527 0.97335 0.91379 0.75060 0.11506 0.07017 0.22038 1.17439 0.81399 0.77878 0.26710 0.78641 0.80983 0.97386 0.01229 0.14356 -0.09953 1.17430 0.81409 0.74932 0.52859 0.89992 0.81616 0.93370 0.09310 0.20193 0.13979 1.17426 0.81407 0.74749 0.51734 0.90654 0.82900 0.92914 0.09939 0.24137 0.11550 1.17439 0.81383 0.74475 0.68956 0.86040 0.89720 0.82850 -0.01636 0.07342 0.25382 1.17436 0.81396 0.75299 0.57059 0.89954 0.97245 0.74875 -0.03336 0.15698 0.23604 1.17433 0.81388 0.76714 0.38372 0.88609 0.89567 0.81122 0.08503 -0.15364 0.19962 1.17454 0.81345 0.78253 0.31718 0.79453 0.96650 0.80763 0.25803 0.16261 0.20872 1.17427 0.81430 0.74884 0.68088 0.92828 0.95833 0.78213 0.19895 0.18319 0.09709 0.51780 0.21974 0.51864 0.22316 0.51161 0.20726 0.51676 0.21525 0.51466 0.22643 0.51936 0.22383 0.51293 0.20390 0.51659 0.25972 0.51594 0.22952 0.51627 0.25670 0.49128 0.12256 2.3712 -5.8110 -1.2762 6.4046 -109.6140 -130.6103 -115.8978 3.6708 -10.0005 3.3774 9.0934 -11.9029 2.8096 3.6708 -10.0005 3.3774 156.5690 -137.4287 12.9590 -20.1453 -92.1866 -50.7005 50.4926 -2.5223 2.0459 16.6111 -7705.8528 -2175.2524 -397.0837 292.1846 -327.3040 337.1627 15.4461 21.3198 -0.0855 -1365.7502 -1406.6063 -403.7421 77.5424 -23.7388 39.1215 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 275.6256999999998 AuxInfo=1/0/N:20,9,10,12,14,15,17,11,19,6,7,13,8,16,18,1,5,4,3,2/E:(2,3)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.3,11.3,12.3,13.3,14.3,15.3,17.1,18.2/rA:31ClOON2N1C3C3C3C3C3C3C3C3C3C3C3C3C3C2CHHHHHHHHHHH/rB:;;s3;;;;s6s7;s6;s6;s7;s7;s2;s9s13;s10s13;s1s11;s12;s4s16s17;s5s8;s2;s9;s10;s11;s12;s14;s15;s17;s20;s20;s20;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.796555 0.000000 4.440353 10.367424 0.000000 2.987816 10.305349 1.452579 0.000000 5.715498 7.183261 8.302977 7.263875 0.000000 6.637194 4.245762 7.153992 6.675119 3.527746 0.000000 4.131102 6.690567 4.999250 4.252833 3.541624 2.581963 0.000000 5.245405 5.723532 6.385845 5.668858 2.635630 1.478964 1.416820 0.000000 7.744391 3.674727 8.434990 7.949889 3.637664 1.430113 3.799308 2.521852 0.000000 7.146278 3.753553 6.967953 6.715712 4.807500 1.424709 3.153164 2.540579 2.442869 0.000000 2.756636 8.082635 4.777357 3.677144 3.597887 3.888172 1.456374 2.495158 4.998859 4.525538 0.000000 4.642765 6.619709 4.080956 3.733962 4.939943 3.085211 1.457291 2.520157 4.358366 3.127437 2.482948 0.000000 9.410420 1.395145 9.185407 9.026345 5.924715 2.853946 5.307586 4.332638 2.442579 2.443324 6.690620 5.322463 0.000000 9.047624 2.379503 9.351399 9.018832 4.940138 2.467335 5.002539 3.813433 1.399965 2.821171 6.291242 5.315264 1.420614 0.000000 8.547281 2.494097 8.055541 7.956135 5.865312 2.472447 4.538440 3.834432 2.826895 1.408357 5.929115 4.368514 1.419329 2.457587 0.000000 1.812823 9.109154 3.666790 2.406651 4.923244 5.039454 2.466182 3.752630 6.227867 5.457759 1.374936 2.829968 7.736907 7.465660 6.842347 0.000000 4.154934 7.848073 2.705025 2.499396 5.976681 4.457363 2.476280 3.776182 5.730969 4.381748 2.844640 1.376466 6.597942 6.669131 5.556813 2.480109 0.000000 2.821101 9.073081 2.294534 1.347061 6.036079 5.341069 2.908246 4.324949 6.611115 5.460898 2.483851 2.475719 7.765102 7.702178 6.745329 1.460701 1.459914 0.000000 5.335917 6.436465 7.368099 6.444871 1.199326 2.467101 2.448996 1.436428 2.906278 3.720361 2.846842 3.799689 5.103114 4.276504 4.876170 4.219651 4.916853 5.153164 0.000000 11.439474 1.467985 10.569893 10.665156 8.322528 5.162177 7.406871 6.617737 4.895474 4.304646 8.814354 7.126523 2.454612 3.729202 2.897328 9.717128 8.226944 9.515903 7.488480 0.000000 7.701648 4.537603 8.833777 8.222334 3.054705 2.186936 4.050403 2.730740 1.095472 3.438642 5.041714 4.831274 3.431936 2.158627 3.922319 6.330199 6.165543 6.886957 2.611638 5.853405 0.000000 6.604565 4.645854 6.189400 5.981200 5.175734 2.183263 2.920835 2.766779 3.438378 1.094602 4.183081 2.679935 3.428584 3.914012 2.160283 4.923748 3.749448 4.798076 4.045544 4.952265 4.349586 0.000000 2.868090 8.425954 5.755791 4.545535 2.907900 4.190278 2.207567 2.723155 5.119546 5.025322 1.094341 3.479004 7.034344 6.475086 6.408461 2.139391 3.938945 3.471264 2.489691 9.262084 4.980637 4.808542 0.000000 5.734019 5.749796 4.720640 4.630313 5.342900 2.765742 2.201864 2.754612 3.935561 2.546838 3.472615 1.093505 4.526658 4.670143 3.583846 3.921449 2.137640 3.462756 4.157211 6.202255 4.570314 2.265643 4.384407 0.000000 9.919034 2.559791 10.343430 9.994525 5.422704 3.465120 5.941980 4.700111 2.179698 3.914696 7.174931 6.309622 2.168711 1.093762 3.439283 8.385212 7.661357 8.674075 4.947044 4.025360 2.505292 5.007233 7.274293 5.666285 0.000000 9.065049 2.788753 8.170487 8.218912 6.832953 3.454177 5.214079 4.704194 3.920146 2.165184 6.574757 4.836953 2.194501 3.456229 1.093813 7.353152 5.865193 7.099803 5.818171 2.597856 5.015462 2.471358 7.134610 4.019283 4.350384 0.000000 5.004801 8.073768 2.342516 2.749583 6.992833 5.131008 3.474509 4.673516 6.365111 4.844200 3.935970 2.156743 6.925556 7.151403 5.841848 3.462218 1.092893 2.186641 5.899860 8.306320 6.885788 4.182504 5.030101 2.481530 8.140368 5.999671 0.000000 11.210246 2.133811 9.943346 10.168060 8.580774 5.209592 7.223887 6.613749 5.128737 4.227590 8.656967 6.734867 2.777038 4.100909 2.882985 9.442172 7.728111 9.085353 7.643445 1.106781 6.128926 4.755406 9.221818 5.741031 4.527750 2.404362 7.678599 0.000000 12.506113 2.049123 11.615489 11.735243 9.179668 6.136220 8.447571 7.607763 5.709584 5.367903 9.858381 8.180508 3.325286 4.428039 3.967165 10.783506 9.283722 10.586358 8.407634 1.099253 6.586487 6.047330 10.278507 7.237068 4.482057 3.692092 9.338219 1.804715 0.000000 11.302794 2.133517 10.543805 10.600632 8.298249 5.223802 7.390619 6.622695 5.128647 4.237982 8.739339 7.167353 2.782612 4.098565 2.889210 9.630873 8.243270 9.466507 7.474801 1.106685 6.124616 4.741413 9.158600 6.330556 4.518742 2.386524 8.364409 1.811727 1.804384 0.000000 4.753151 11.351685 0.991778 1.925043 9.112512 8.124343 5.905993 7.308132 9.406334 7.946008 5.543675 5.055935 10.174373 10.339076 9.033175 4.322963 3.681652 3.083494 8.227774 11.529271 9.778861 7.146099 6.457021 5.711925 11.328803 9.122171 3.317749 10.886235 12.572712 11.488626 0.000000 0.5964414 0.1337135 0.1116529 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= 218 218 218 219 219 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 10731 NPrTT= 55067 LenC2= 8932 LenP2D= 28759. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 4.59D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 218 218 218 218 218 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1296.61010723126 -1296.59369761972 0.016409611532 -1296.65079498769 -0.057097367964 -1296.56584424190 0.084950745784 -1296.86772420564 -0.301879963738 -1296.87391808455 -0.006193878908 -1296.89180264012 -0.017884555567 -1296.89426819809 -0.002465557973 -1296.89433977294 -0.000071574852 -1296.89434731461 -0.000007541673 -1296.89444535670 -0.000098042089 -1296.89444344348 0.000001913224 -1296.89444565923 -0.000002215752 -1296.89444579617 -0.000000136941 -1296.89444593010 -0.000000133929 -1296.89444594027 -0.000000010169 -1296.89444594171 -0.000000001436 -1296.89444594177 -0.000000000059 -1296.89444594177 -0.000000000001 -1296.89444594177 -0.000000000004 -1296.89444594 20 1.293075495939e+03 -6.024219485727e+03 1.944243955615e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206047. IVT= 180072 IEndB= 180072 NGot= 402653184 MDV= 49610218 LenX= 49610218 LenY= 49556877 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.32891249e-01 -2.28620396e+00 -5.02099297e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 17 8 8 7 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 -0.036743113 0.017105899 -0.002644685 0.019179913 -0.008424548 0.027230360 0.001105444 -0.031735165 0.001680949 -0.035389764 0.013589994 -0.002338642 -0.004891842 0.084102115 -0.004731963 -0.022970021 0.022014142 -0.003948399 -0.032710018 -0.017593301 -0.000478073 0.027187938 0.027814433 -0.000938169 0.013219629 -0.004795522 0.015837372 0.008700482 -0.003735390 -0.010846358 0.014386819 0.004692424 0.000666516 0.009806057 0.011316594 -0.000099306 -0.003734073 0.001530945 -0.012420843 0.003389115 -0.001480842 0.019034195 -0.010414784 0.003639697 -0.019977999 0.003443182 -0.053665222 0.003028171 -0.027398322 0.001767443 -0.001416179 0.051888796 0.027679175 0.000909124 0.012698634 -0.076811898 0.004946212 0.018001657 -0.008860756 -0.005925636 -0.003531550 0.002128919 0.003203343 -0.003948760 0.002007745 -0.003529265 0.004564059 0.006749622 -0.000118483 0.009434250 0.004154015 0.000237991 0.004732118 -0.002231072 0.003423894 0.005865457 -0.003000737 -0.001792299 -0.008472370 -0.005206104 -0.000069204 -0.005457725 -0.002014582 -0.007065073 0.003428994 -0.001457559 0.005212269 -0.001993250 0.004992387 -0.007249991 -0.013376951 -0.014272850 0.000180175 0.084102115 0.018878988 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1296.93456592389 -1296.93459716947 -0.000031245576 -1296.93459081384 0.000006355627 -1296.93459727029 -0.000006456455 -1296.93459756555 -0.000000295259 -1296.93459757654 -0.000000010984 -1296.93459758937 -0.000000012834 -1296.93459759013 -0.000000000756 -1296.93459759020 -0.000000000077 -1296.93459759023 -0.000000000022 -1296.93459759 10 1.291565609412e+03 -5.950260652551e+03 1.908181383535e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206047. IVT= 180072 IEndB= 180072 NGot= 402653184 MDV= 49610218 LenX= 49610218 LenY= 49556877 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= 26565 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 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 -100.709028 -18.824722 -18.816163 -14.068356 -14.023292 -9.989453 -9.984560 -9.968911 -9.968868 -9.966568 -9.956553 -9.955719 -9.942661 -9.935705 -9.933557 -9.933541 -9.933445 -9.930337 -9.928611 -9.924095 -9.187876 -7.013960 -7.000066 -6.999069 -1.005562 -0.992210 -0.847454 -0.839838 -0.807805 -0.787049 -0.779880 -0.739342 -0.706525 -0.699801 -0.687329 -0.655029 -0.630875 -0.583969 -0.572685 -0.560453 -0.542083 -0.505408 -0.494400 -0.492938 -0.462880 -0.447626 -0.435137 -0.432471 -0.419251 -0.414882 -0.411432 -0.401941 -0.399050 -0.392763 -0.388748 -0.377376 -0.367031 -0.357371 -0.351532 -0.335707 -0.333540 -0.330504 -0.309225 -0.306202 -0.303226 -0.299161 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0.869923 0.904816 0.912818 0.922013 0.955531 0.958923 0.974044 0.983798 1.001441 1.025168 1.034858 1.046883 1.050003 1.064564 1.075115 1.114803 1.129656 1.141507 1.165723 1.188899 1.214538 1.255950 1.270025 1.321358 1.351230 1.378527 1.417298 1.437939 1.467461 1.566633 1.762140 5.873966 5.908561 5.916393 8.825563 22.235525 22.391757 22.485065 22.494035 22.526912 22.550353 22.564163 22.601756 22.618906 22.651878 22.696640 22.715231 22.729797 22.759660 22.766703 31.475927 31.488348 41.414388 41.534818 217.728897 137.016879 29.118148 29.116307 22.047785 22.047909 15.956907 15.955313 15.953112 15.958226 15.954391 15.954180 15.946845 15.954191 15.953515 15.953957 15.954191 15.953046 15.954285 15.954330 15.954157 21.398340 20.478863 20.497557 20.498462 2.502773 2.546594 2.049825 2.000457 1.626742 1.934801 2.360921 1.725902 1.635710 1.729094 1.945861 1.762180 1.747187 1.553516 1.485428 1.679217 1.650964 1.294185 1.730088 1.422368 1.754400 1.420583 1.625236 1.179636 1.367612 1.619756 1.533223 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2.324414 2.560781 3.018980 2.261362 2.120157 2.397735 2.269931 2.636667 2.494841 2.795173 3.292852 3.039311 3.414199 2.734758 2.773121 2.676044 2.927946 2.787226 2.939053 2.919138 2.918728 2.948825 2.814040 2.765247 3.060311 2.877913 3.027954 2.876040 2.890722 3.180273 2.998108 3.346208 2.816179 3.199311 2.690748 2.761356 3.238558 3.035007 3.272059 4.169627 3.002796 2.994696 4.617726 5.376859 16.517213 16.580735 16.510180 34.868909 57.412971 57.407013 57.413291 57.391190 57.401318 57.406450 57.402503 57.398263 57.408574 57.403712 57.398878 57.405947 57.398910 57.384738 57.378397 80.063411 80.059205 105.853025 105.841681 561.948146 1.291565609412D+03 PT7239.100S 2017-05-18T12:43:09.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 Cl O O N 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 0.044681 -0.233878 -0.402286 -0.027591 0.009339 0.280444 0.368160 0.093577 -0.357572 -0.402444 -0.296749 -0.323258 0.339311 -0.350894 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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 -100.70903 -18.82472 -18.81616 -14.06836 -14.02329 -9.98945 -9.98456 -9.96891 -9.96887 -9.96657 -9.95655 -9.95572 -9.94266 -9.93571 -9.93356 -9.93354 -9.93345 -9.93034 -9.92861 -9.92409 -9.18788 -7.01396 -7.00007 -6.99907 -1.00556 -0.99221 -0.84745 -0.83984 -0.80780 -0.78705 -0.77988 -0.73934 -0.70652 -0.69980 -0.68733 -0.65503 -0.63088 -0.58397 -0.57268 -0.56045 -0.54208 -0.50541 -0.49440 -0.49294 -0.46288 -0.44763 -0.43514 -0.43247 -0.41925 -0.41488 -0.41143 -0.40194 -0.39905 -0.39276 -0.38875 -0.37738 -0.36703 -0.35737 -0.35153 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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 N 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 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 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 N 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 0.74384 1.22400 0.97483 1.00991 1.09365 0.92287 1.78735 1.79775 1.80216 0.22842 0.22749 0.22772 0.72821 0.86231 0.91176 0.65773 0.84178 0.96344 1.13234 0.85935 0.94682 0.90019 1.06638 1.17444 1.18724 0.27319 0.34769 0.36574 1.13251 0.85926 0.96479 0.93343 1.13462 0.94005 1.30465 0.35517 0.26604 0.52490 1.16031 0.82964 0.93599 0.84434 1.10991 0.73741 0.87639 0.26486 0.02271 0.28752 1.16045 0.82960 0.95283 0.77375 0.81359 1.04270 0.84324 0.21548 0.16002 0.22351 1.17432 0.81388 0.74851 0.46541 0.88886 0.85487 0.86697 -0.11449 0.06193 -0.10113 1.17437 0.81380 0.75457 0.48066 0.90792 0.91162 0.77390 -0.15150 -0.23950 0.22046 1.17430 0.81387 0.74979 0.45744 0.93175 0.85650 0.82337 -0.14979 -0.02515 0.22986 1.17440 0.81398 0.75362 0.56741 0.90876 0.84337 0.85555 0.04701 0.19226 0.19106 1.17439 0.81391 0.75110 0.58281 0.92498 0.81877 0.86393 0.13862 0.17980 0.14969 1.17433 0.81392 0.74860 0.55355 0.89320 0.95423 0.78037 0.00799 0.17704 0.20875 1.17438 0.81392 0.75290 0.56524 0.95280 0.90485 0.75509 0.15252 0.06899 0.23437 1.17449 0.81400 0.77832 0.32658 0.77425 0.85495 0.89311 -0.00675 0.05781 0.01296 1.17434 0.81408 0.74952 0.55637 0.93455 0.83555 0.85832 0.11624 0.15590 0.16019 1.17431 0.81410 0.74518 0.53907 0.90410 0.86039 0.87520 0.03016 0.23573 0.18776 1.17448 0.81383 0.73992 0.74276 0.82716 0.88050 0.82521 0.01106 0.01695 0.24974 1.17436 0.81403 0.75126 0.56495 0.89286 0.96125 0.76074 -0.01494 0.16921 0.23316 1.17435 0.81392 0.76995 0.35969 0.88529 0.89833 0.80911 0.03496 -0.17761 0.20110 1.17459 0.81352 0.78317 0.37148 0.78128 0.94180 0.80654 0.27120 0.14963 0.21025 1.17435 0.81431 0.74905 0.69047 0.95408 0.83904 0.84224 0.21787 0.12577 0.12936 0.51305 0.23088 0.51569 0.21321 0.50767 0.21210 0.51437 0.21108 0.51028 0.23077 0.51476 0.23812 0.50895 0.21302 0.51132 0.26256 0.51225 0.23545 0.51125 0.26207 0.48118 0.13348 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 Cl O O N 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 -0.005205 -0.253364 -0.415428 -0.069078 -0.015170 0.340855 0.353693 0.138059 -0.347405 -0.398009 -0.311999 -0.375059 0.320264 -0.355054 -0.365996 -0.281613 -0.306890 0.230906 -0.303469 -0.536543 0.256070 0.271105 0.280235 0.274554 0.258947 0.247116 0.278037 0.226119 0.252299 0.226680 0.385344 0.00000 1.53172700e+00 -2.45151307e+00 -9.09071630e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.8933 -6.2311 -2.3106 7.7022 -108.4145 -126.3903 -121.2487 0.9721 -5.3739 2.8038 10.2700 -7.7058 -2.5643 0.9721 -5.3739 2.8038 168.8103 -122.6292 -5.8421 7.8550 -125.8687 -53.6078 47.9123 -12.8818 -31.4966 15.4393 -8411.3457 -2130.0259 -444.2446 156.2790 -271.7930 164.1617 -332.4273 -100.0201 -266.0521 -1425.7203 -1539.0761 -416.3160 113.2551 2.9233 22.0421 0 -1296.9345976 7.394E-9 6.213E-5 7.6355004,-5.729042,-1.9064584,0.7227578,-3.9953288,2.0845735 C01 [X(C15H11Cl1N2O2)] 1.531727 -2.4515131 -0.9090716 @ 0.000000393 0.000008788 0.000006187 0.000064460 0.000046905 0.000006905 0.000026065 0.000142637 0.000009048 0.000063452 -0.000096035 0.000003364 0.000008445 0.000030415 0.000031104 -0.000205358 0.000047817 -0.000015450 -0.000049707 0.000008946 0.000101114 0.000170608 -0.000158908 -0.000034682 0.000136897 -0.000040412 0.000052229 0.000130486 -0.000036722 -0.000001295 -0.000005732 -0.000052721 -0.000012936 0.000041518 0.000054064 -0.000046514 -0.000074253 0.000009216 -0.000021826 -0.000059363 0.000040043 0.000015923 -0.000108749 0.000023866 0.000008423 -0.000010567 0.000029793 0.000122415 -0.000065366 0.000021322 0.000109141 0.000017918 -0.000078820 -0.000263170 -0.000053633 0.000051677 -0.000045480 0.000026226 -0.000058110 0.000000145 0.000004714 0.000013841 0.000012623 -0.000009789 -0.000006408 -0.000032522 -0.000022966 0.000002547 -0.000015909 -0.000006876 -0.000021253 -0.000020390 -0.000012406 0.000002781 0.000003501 -0.000017471 0.000010631 0.000019929 0.000007496 -0.000016557 -0.000017914 -0.000002206 0.000017506 -0.000010586 -0.000005102 0.000011725 -0.000003321 0.000018349 0.000007736 -0.000000207 -0.000007484 -0.000016309 0.000040151 275.6256999999998 AuxInfo=1/0/N:20,9,10,12,14,15,17,11,19,6,7,13,8,16,18,1,5,4,3,2/E:(2,3)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.3,11.3,12.3,13.3,14.3,15.3,17.1,18.2/rA:31ClOON2N1C3C3C3C3C3C3C3C3C3C3C3C3C3C2CHHHHHHHHHHH/rB:;;s3;;;;s6s7;s6;s6;s7;s7;s2;s9s13;s10s13;s1s11;s12;s4s16s17;s5s8;s2;s9;s10;s11;s12;s14;s15;s17;s20;s20;s20;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000052529 EM64L-G09RevD.01 18-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C15H11ClN2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 275.6256999999998 0 1 AuxInfo=1/0/N:20,9,10,12,14,15,17,11,19,6,7,13,8,16,18,1,5,4,3,2/E:(2,3)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.3,11.3,12.3,13.3,14.3,15.3,17.1,18.2/rA:31ClOON2N1C3C3C3C3C3C3C3C3C3C3C3C3C3C2CHHHHHHHHHHH/rB:;;s3;;;;s6s7;s6;s6;s7;s7;s2;s9s13;s10s13;s1s11;s12;s4s16s17;s5s8;s2;s9;s10;s11;s12;s14;s15;s17;s20;s20;s20;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24615.inp" -scrdir="/scratch/" chk=000052529-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 000052529 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 35 16 16 14 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 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 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 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| 0.000259 0.000064 0.006749 0.002161 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.386274e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1453.5790469643 230 536 230 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 31 31 31 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 0 275.6256999999998 AuxInfo=1/0/N:20,9,10,12,14,15,17,11,19,6,7,13,8,16,18,1,5,4,3,2/E:(2,3)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.3,11.3,12.3,13.3,14.3,15.3,17.1,18.2/rA:31ClOON2N1C3C3C3C3C3C3C3C3C3C3C3C3C3C2CHHHHHHHHHHH/rB:;;s3;;;;s6s7;s6;s6;s7;s7;s2;s9s13;s10s13;s1s11;s12;s4s16s17;s5s8;s2;s9;s10;s11;s12;s14;s15;s17;s20;s20;s20;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.796554 0.000000 4.440353 10.367425 0.000000 2.987815 10.305350 1.452579 0.000000 5.715498 7.183261 8.302978 7.263875 0.000000 6.637194 4.245762 7.153992 6.675119 3.527746 0.000000 4.131102 6.690568 4.999250 4.252833 3.541625 2.581964 0.000000 5.245405 5.723531 6.385846 5.668859 2.635631 1.478963 1.416821 0.000000 7.744390 3.674727 8.434990 7.949888 3.637664 1.430112 3.799308 2.521851 0.000000 7.146278 3.753554 6.967953 6.715712 4.807500 1.424709 3.153165 2.540580 2.442869 0.000000 2.756636 8.082635 4.777358 3.677144 3.597888 3.888172 1.456374 2.495159 4.998858 4.525538 0.000000 4.642765 6.619708 4.080956 3.733962 4.939943 3.085211 1.457291 2.520158 4.358366 3.127437 2.482949 0.000000 9.410420 1.395145 9.185407 9.026346 5.924715 2.853946 5.307586 4.332638 2.442579 2.443324 6.690620 5.322463 0.000000 9.047624 2.379503 9.351400 9.018832 4.940138 2.467335 5.002540 3.813433 1.399966 2.821171 6.291242 5.315264 1.420614 0.000000 8.547281 2.494097 8.055542 7.956136 5.865312 2.472448 4.538440 3.834432 2.826895 1.408357 5.929116 4.368514 1.419330 2.457588 0.000000 1.812823 9.109154 3.666790 2.406651 4.923245 5.039454 2.466181 3.752630 6.227867 5.457759 1.374936 2.829969 7.736907 7.465661 6.842348 0.000000 4.154933 7.848074 2.705025 2.499396 5.976682 4.457363 2.476280 3.776183 5.730969 4.381748 2.844639 1.376467 6.597942 6.669131 5.556813 2.480109 0.000000 2.821101 9.073081 2.294534 1.347061 6.036079 5.341069 2.908246 4.324949 6.611114 5.460898 2.483851 2.475720 7.765102 7.702178 6.745329 1.460701 1.459914 0.000000 5.335916 6.436465 7.368099 6.444871 1.199326 2.467102 2.448996 1.436428 2.906278 3.720361 2.846841 3.799689 5.103114 4.276504 4.876170 4.219651 4.916853 5.153164 0.000000 11.439474 1.467985 10.569894 10.665157 8.322529 5.162177 7.406872 6.617737 4.895474 4.304646 8.814355 7.126523 2.454612 3.729203 2.897329 9.717128 8.226944 9.515904 7.488481 0.000000 7.701647 4.537604 8.833777 8.222334 3.054705 2.186936 4.050403 2.730739 1.095473 3.438642 5.041714 4.831274 3.431937 2.158627 3.922319 6.330199 6.165543 6.886957 2.611638 5.853405 0.000000 6.604564 4.645854 6.189401 5.981200 5.175734 2.183262 2.920835 2.766779 3.438377 1.094602 4.183081 2.679935 3.428584 3.914012 2.160283 4.923748 3.749448 4.798076 4.045544 4.952265 4.349586 0.000000 2.868090 8.425953 5.755791 4.545535 2.907900 4.190277 2.207567 2.723155 5.119545 5.025322 1.094340 3.479004 7.034344 6.475086 6.408460 2.139391 3.938945 3.471263 2.489690 9.262084 4.980636 4.808541 0.000000 5.734018 5.749796 4.720641 4.630314 5.342900 2.765742 2.201863 2.754612 3.935559 2.546838 3.472615 1.093505 4.526658 4.670142 3.583846 3.921450 2.137640 3.462756 4.157211 6.202255 4.570313 2.265642 4.384406 0.000000 9.919034 2.559790 10.343431 9.994526 5.422704 3.465121 5.941981 4.700111 2.179699 3.914697 7.174931 6.309622 2.168711 1.093762 3.439283 8.385213 7.661358 8.674075 4.947045 4.025360 2.505293 5.007233 7.274293 5.666285 0.000000 9.065048 2.788753 8.170487 8.218912 6.832953 3.454176 5.214079 4.704194 3.920146 2.165184 6.574757 4.836953 2.194501 3.456230 1.093813 7.353152 5.865193 7.099803 5.818171 2.597856 5.015463 2.471357 7.134609 4.019283 4.350385 0.000000 5.004800 8.073769 2.342516 2.749583 6.992834 5.131008 3.474508 4.673516 6.365110 4.844200 3.935970 2.156743 6.925557 7.151404 5.841848 3.462218 1.092893 2.186641 5.899860 8.306320 6.885788 4.182504 5.030100 2.481531 8.140368 5.999671 0.000000 11.210245 2.133811 9.943346 10.168060 8.580774 5.209592 7.223886 6.613748 5.128736 4.227590 8.656967 6.734866 2.777038 4.100909 2.882985 9.442172 7.728111 9.085353 7.643444 1.106780 6.128926 4.755406 9.221817 5.741030 4.527750 2.404362 7.678599 0.000000 12.506113 2.049123 11.615489 11.735244 9.179668 6.136220 8.447572 7.607763 5.709584 5.367904 9.858381 8.180508 3.325286 4.428039 3.967165 10.783506 9.283723 10.586358 8.407635 1.099253 6.586488 6.047330 10.278506 7.237068 4.482057 3.692092 9.338220 1.804715 0.000000 11.302794 2.133516 10.543806 10.600633 8.298249 5.223802 7.390619 6.622695 5.128647 4.237982 8.739340 7.167352 2.782612 4.098565 2.889209 9.630873 8.243270 9.466507 7.474801 1.106685 6.124617 4.741413 9.158600 6.330556 4.518742 2.386524 8.364409 1.811727 1.804383 0.000000 4.753151 11.351686 0.991778 1.925043 9.112513 8.124343 5.905993 7.308133 9.406334 7.946008 5.543675 5.055935 10.174374 10.339077 9.033176 4.322963 3.681652 3.083494 8.227774 11.529272 9.778861 7.146099 6.457021 5.711926 11.328804 9.122171 3.317749 10.886236 12.572712 11.488626 0.000000 C15H11ClN2O2 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 0 275.6256999999998 AuxInfo=1/0/N:20,9,10,12,14,15,17,11,19,6,7,13,8,16,18,1,5,4,3,2/E:(2,3)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.3,11.3,12.3,13.3,14.3,15.3,17.1,18.2/rA:31ClOON2N1C3C3C3C3C3C3C3C3C3C3C3C3C3C2CHHHHHHHHHHH/rB:;;s3;;;;s6s7;s6;s6;s7;s7;s2;s9s13;s10s13;s1s11;s12;s4s16s17;s5s8;s2;s9;s10;s11;s12;s14;s15;s17;s20;s20;s20;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5964414 0.1337135 0.1116529 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= 10731 NPrTT= 55067 LenC2= 8932 LenP2D= 28759. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 4.59D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 218 218 218 218 218 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1296.67641043175 -1296.75945969021 -0.083049258460 -1296.63202286181 0.127436828404 -1296.55971727542 0.072305586395 -1296.90981588704 -0.350098611621 -1296.88985997832 0.019955908714 -1296.89266803782 -0.002808059493 -1296.92815262503 -0.035484587218 -1296.93424395924 -0.006091334201 -1296.93454973486 -0.000305775629 -1296.93457488750 -0.000025152640 -1296.93457907368 -0.000004186174 -1296.93461318351 -0.000034109827 -1296.93461210040 0.000001083110 -1296.93461285725 -0.000000756856 -1296.93461333813 -0.000000480875 -1296.93461358176 -0.000000243631 -1296.93461359047 -0.000000008708 -1296.93461359167 -0.000000001206 -1296.93461359180 -0.000000000132 -1296.93461359184 -0.000000000037 -1296.93461359 21 1.291565478369e+03 -5.950260291214e+03 1.908181152289e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=359206423. IVT= 180448 IEndB= 180448 NGot= 402653184 MDV= 49609842 LenX= 49609842 LenY= 49556501 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= 26565 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 402652640 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=359035395. 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 1.20D-14 1.04D-09 XBig12= 6.06D+03 7.55D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.20D-14 1.04D-09 XBig12= 2.60D+03 1.00D+01. 93 vectors produced by pass 2 Test12= 1.20D-14 1.04D-09 XBig12= 1.26D+01 7.21D-01. 93 vectors produced by pass 3 Test12= 1.20D-14 1.04D-09 XBig12= 1.83D-02 1.54D-02. 81 vectors produced by pass 4 Test12= 1.20D-14 1.04D-09 XBig12= 6.50D-06 3.56D-04. 19 vectors produced by pass 5 Test12= 1.20D-14 1.04D-09 XBig12= 3.78D-10 1.97D-06. 2 vectors produced by pass 6 Test12= 1.20D-14 1.04D-09 XBig12= 3.63D-14 2.33D-08. 1 vectors produced by pass 7 Test12= 1.20D-14 1.04D-09 XBig12= 1.75D-16 1.63D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 475 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 274.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 487.116 -53.926 244.944 1.697 -3.769 91.964 1569.580 -518.987 757.079 1.443 -7.786 153.783 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2149.700S 2017-05-18T12:52:26.000+02:00 -100.70903 -18.82472 -18.81617 -14.06836 -14.02329 -9.98946 -9.98456 -9.96891 -9.96887 -9.96657 -9.95655 -9.95572 -9.94267 -9.93570 -9.93357 -9.93354 -9.93344 -9.93035 -9.92862 -9.92410 -9.18788 -7.01396 -7.00007 -6.99907 -1.00556 -0.99222 -0.84745 -0.83984 -0.80781 -0.78705 -0.77988 -0.73934 -0.70653 -0.69980 -0.68733 -0.65503 -0.63088 -0.58397 -0.57269 -0.56045 -0.54208 -0.50542 -0.49440 -0.49294 -0.46288 -0.44763 -0.43514 -0.43247 -0.41925 -0.41488 -0.41143 -0.40194 -0.39905 -0.39276 -0.38875 -0.37738 -0.36703 -0.35737 -0.35153 -0.33571 -0.33354 -0.33050 -0.30923 -0.30620 -0.30323 -0.29916 -0.29671 -0.27373 -0.26973 -0.25109 -0.24460 -0.24159 -0.22890 -0.19204 -0.13910 -0.06278 -0.05736 -0.05042 -0.03520 -0.02035 -0.01614 0.00938 0.02491 0.04209 0.06130 0.07099 0.07414 0.07844 0.09608 0.10532 0.11101 0.12732 0.13780 0.13921 0.14793 0.14975 0.15191 0.15856 0.16828 0.17998 0.18729 0.19056 0.20680 0.21452 0.21469 0.21889 0.23460 0.24367 0.24679 0.26498 0.27217 0.27800 0.28207 0.28560 0.29278 0.30151 0.31170 0.31754 0.32706 0.33017 0.33373 0.34106 0.34736 0.35219 0.35839 0.36307 0.36818 0.37493 0.37944 0.38628 0.38928 0.39329 0.40084 0.40924 0.41138 0.41506 0.42297 0.43380 0.43943 0.44985 0.45533 0.46343 0.47942 0.48695 0.49306 0.50482 0.51282 0.52436 0.53005 0.54789 0.56111 0.57390 0.57962 0.58796 0.59909 0.60199 0.61738 0.62608 0.63314 0.64297 0.65413 0.66509 0.69304 0.69758 0.70531 0.71740 0.73932 0.74745 0.76301 0.77263 0.78248 0.82571 0.83868 0.84415 0.85858 0.86991 0.90481 0.91282 0.92202 0.95554 0.95893 0.97404 0.98379 1.00141 1.02516 1.03485 1.04692 1.05000 1.06457 1.07511 1.11480 1.12964 1.14150 1.16573 1.18890 1.21453 1.25597 1.27002 1.32138 1.35120 1.37851 1.41728 1.43794 1.46744 1.56663 1.76213 5.87396 5.90856 5.91637 8.82556 22.23552 22.39175 22.48506 22.49404 22.52692 22.55034 22.56416 22.60176 22.61891 22.65187 22.69663 22.71524 22.72980 22.75966 22.76670 31.47592 31.48835 41.41439 41.53481 217.72889 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 Cl O O N 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 -0.005207 -0.253324 -0.415420 -0.069080 -0.015195 0.340818 0.353770 0.137968 -0.347340 -0.398080 -0.311981 -0.374972 0.320191 -0.355112 -0.365901 -0.281651 -0.306871 0.230851 -0.303396 -0.536535 0.256029 0.271152 0.280204 0.274525 0.258965 0.247115 0.278038 0.226117 0.252293 0.226684 0.385345 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 N N C C C C C C C C C C C C C C C -0.005207 -0.253324 -0.030074 -0.069080 -0.015195 0.340818 0.353770 0.137968 -0.091311 -0.126928 -0.031777 -0.100448 0.320191 -0.096146 -0.118786 -0.281651 -0.028833 0.230851 -0.303396 0.168559 0.00000 -1.52172790e+00 -2.61605772e+00 1.52334375e-01 4.87115687e+02 -5.39256326e+01 2.44944204e+02 1.69653746e+00 -3.76870717e+00 9.19637841e+01 -4.2746 -0.0009 0.0012 0.0018 2.6623 3.8911 33.3724 43.2818 44.8744 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 33.3699 43.2768 44.8713 58.2534 112.9651 116.9390 135.7126 154.8160 172.8458 174.9384 197.8917 208.6867 232.6566 248.0137 267.3797 323.2343 341.6860 375.4197 387.6603 411.3314 417.9963 437.9781 459.2378 487.9655 510.7221 516.4046 553.7275 564.4506 596.3550 621.9727 626.7916 655.9535 701.4842 731.2081 745.8180 770.2058 806.5978 813.9591 840.9263 844.9830 888.6450 925.4029 930.0783 950.3307 970.1428 982.1483 997.6270 1003.6732 1004.7141 1049.1070 1111.7538 1121.7728 1156.2208 1158.0207 1184.1996 1229.2074 1244.7517 1261.8884 1282.3337 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