Gaussian 09 GINC-KIMIK2023 CBGUSER 000138506 EM64L-G09RevD.01 12-Jul-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 198.11129999999991 0 1 AuxInfo=1/0/N:10,11,14,15,6,8,7,9,12,13,5,3,4,1,2/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.1,13.1/rA:28OOO1O1NC3C3C3C3CCC3C3CCHHHHHHHHHHHHH/rB:;;;;;s6;s5s7;s5s6;s6;s8;s1s3s7;s2s4s9;s1;s2;s5;s10;s10;s10;s11;s11;s11;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5594.inp" -scrdir="/scratch/" chk=000138506.chk nprocshared=4 mem=7GB #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 000138506 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 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 2 3 4 5 5 5 6 6 6 7 7 8 9 10 10 10 11 11 11 14 14 14 15 15 15 12 14 13 15 12 13 8 9 16 7 9 10 8 12 11 13 17 18 19 20 21 22 23 24 25 26 27 28 1.3752 1.4317 1.3774 1.4317 1.2488 1.2523 1.3705 1.3703 1.0111 1.4168 1.3776 1.4782 1.3773 1.4357 1.476 1.4296 1.0948 1.0948 1.0934 1.0947 1.0955 1.0949 1.0931 1.0939 1.0938 1.0938 1.093 1.0939 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 13 8 8 9 7 7 9 6 6 8 5 5 7 5 5 6 6 6 6 17 17 18 8 8 8 20 20 21 1 1 3 2 2 4 1 1 1 23 23 24 2 2 2 26 26 27 1 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 14 15 9 16 16 9 10 10 8 12 12 7 11 11 6 13 13 17 18 19 18 19 19 20 21 22 21 22 22 3 7 7 4 9 9 23 24 25 24 25 25 26 27 28 27 28 28 117.5904 117.8252 109.5805 125.3015 125.1179 107.3701 126.2614 126.3685 107.3777 127.9916 124.6307 107.8377 120.9117 131.2506 107.834 123.3758 128.7902 110.4027 111.1302 112.4308 108.4186 108.0222 106.2486 110.6926 111.5235 111.0602 107.5717 108.6811 107.1587 122.5514 112.2954 125.1532 122.0995 112.5267 125.3737 108.1641 110.1002 110.0863 108.8743 108.8664 110.6917 110.0827 108.1908 110.0843 108.8783 110.6772 108.871 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 12 12 12 15 15 13 13 13 9 9 16 16 8 8 16 16 9 9 10 10 7 7 10 10 7 7 7 9 9 9 6 6 12 12 6 6 8 8 5 5 5 7 7 7 5 5 6 6 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 6 6 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 9 9 9 9 12 12 14 14 14 13 13 15 15 15 8 8 8 8 9 9 9 9 7 7 7 7 9 9 9 9 10 10 10 10 10 10 8 8 8 8 12 12 12 12 11 11 11 11 11 11 13 13 13 13 3 7 23 24 25 4 9 26 27 28 7 11 7 11 6 13 6 13 8 12 8 12 5 13 5 13 17 18 19 17 18 19 5 11 5 11 1 3 1 3 20 21 22 20 21 22 2 4 2 4 -0.0047 -179.9458 179.974 61.1182 -61.1879 -0.0097 -179.9497 -61.1269 -179.9933 61.1482 0.0449 -179.9642 -179.9623 0.0286 -0.0337 179.9503 179.9735 -0.0425 0.0176 -179.9996 179.9789 -0.0383 0.0095 -179.9733 -179.9517 0.0655 104.1555 -135.503 -16.5518 -75.8905 44.451 163.4022 -0.038 179.9724 179.9785 -0.0111 149.9447 -29.9946 -30.0752 149.9855 -105.9243 13.8032 133.2556 74.0641 -166.2084 -46.756 -0.0414 -179.9791 179.939 0.0013 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 135 168 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 28 28 28 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= 6786 NPrTT= 34807 LenC2= 6145 LenP2D= 20553. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 8.98D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00068 0.00104 0.00441 0.01085 0.01272 0.01452 0.01653 0.01751 0.01897 0.01953 0.01994 0.02032 0.02070 0.02364 0.03281 0.05823 0.06121 0.06652 0.07302 0.07345 0.07485 0.10233 0.10240 0.10711 0.10723 0.14325 0.15573 0.15902 0.15921 0.16000 0.16015 0.16019 0.16030 0.16038 0.16091 0.16113 0.16129 0.16315 0.21281 0.23631 0.24117 0.24721 0.24995 0.25030 0.25076 0.25107 0.25413 0.26065 0.30279 0.32981 0.33766 0.34148 0.34227 0.34295 0.34320 0.34369 0.34373 0.34375 0.34434 0.34463 0.34640 0.34693 0.34983 0.35340 0.35806 0.40440 0.41108 0.41178 0.42847 0.44460 0.45807 0.47021 0.48948 0.49848 0.50900 0.55244 0.82260 0.84553 RFO step: Lambda=-1.37591999D-08. 1 2 0.00038542 0.00000013 0.00000012 0.00000003 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 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 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 2.67183 2.79723 2.68841 2.79299 2.37897 2.37482 2.59569 2.66380 1.92828 2.73693 2.66513 2.84047 2.69626 2.76723 2.83539 2.74986 2.08766 2.07983 2.08774 2.08510 2.08775 2.08516 2.07794 2.08486 2.08472 2.08463 2.07779 2.08471 2.00266 2.00785 1.93659 2.21237 2.13422 1.85349 2.22272 2.20697 1.89277 2.16816 2.22225 1.86060 2.11904 2.30354 1.88131 2.11141 2.29046 1.93222 1.93104 1.93197 1.91267 1.84165 1.91226 1.93588 1.93899 1.93561 1.89960 1.85155 1.89966 2.12080 1.95806 2.20433 2.13366 1.91510 2.23443 1.82961 1.92785 1.92832 1.93860 1.93926 1.89986 1.92654 1.83323 1.92624 1.93788 1.90193 1.93762 0.00086 -3.14095 -3.12999 1.06368 -1.03946 0.00111 -3.14040 -1.04646 -3.13652 1.05706 0.00016 -3.14121 3.14135 -0.00002 0.00004 3.14050 -3.14116 -0.00071 0.00033 -3.14112 -3.14148 0.00026 -0.00023 -3.14052 3.14158 0.00128 1.01169 3.13565 -1.02426 -2.13016 -0.00619 2.11708 -0.00030 3.14103 3.14114 -0.00071 -3.13801 0.00335 0.00375 -3.13808 -2.11692 -0.00164 2.11353 1.02496 3.14024 -1.02777 0.00059 -3.14091 3.14074 -0.00076 0.00000 0.00001 -0.00003 0.00002 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00002 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00005 0.00002 0.00000 0.00001 0.00000 0.00002 0.00000 0.00000 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00002 0.00001 -0.00004 0.00003 0.00000 -0.00007 0.00007 -0.00001 -0.00002 0.00003 -0.00001 -0.00002 0.00003 -0.00003 0.00000 0.00003 0.00001 -0.00011 0.00008 0.00000 0.00001 -0.00001 -0.00002 0.00003 0.00000 0.00000 0.00004 -0.00005 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00005 -0.00006 -0.00006 0.00000 -0.00001 0.00004 0.00004 0.00004 0.00005 0.00005 0.00008 0.00008 -0.00005 0.00005 -0.00008 0.00003 0.00000 -0.00003 0.00008 0.00005 0.00003 -0.00009 -0.00004 -0.00017 -0.00031 -0.00031 -0.00018 -0.00022 -0.00022 -0.00009 -0.00003 -0.00003 0.00000 0.00000 -0.00004 -0.00001 -0.00008 -0.00005 0.00006 0.00004 0.00003 0.00006 0.00004 0.00003 0.00004 0.00003 0.00017 0.00016 0.00001 0.00004 -0.00007 0.00007 0.00001 0.00001 -0.00002 0.00002 -0.00001 0.00005 -0.00001 0.00000 -0.00005 -0.00004 0.00002 0.00001 -0.00003 0.00000 0.00003 0.00002 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 0.00004 -0.00001 0.00004 -0.00003 -0.00001 -0.00002 0.00003 0.00004 0.00006 -0.00010 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00009 0.00008 -0.00015 -0.00001 0.00000 -0.00001 -0.00003 0.00000 0.00006 -0.00001 0.00000 0.00001 0.00002 0.00003 -0.00006 -0.00002 -0.00002 -0.00003 0.00002 0.00000 0.00005 -0.00003 -0.00003 -0.00003 0.00002 0.00005 0.00001 0.00004 0.00000 -0.00048 -0.00048 -0.00051 0.00002 0.00010 0.00025 0.00026 0.00028 0.00003 0.00011 0.00013 0.00020 -0.00026 0.00010 -0.00035 0.00001 -0.00036 -0.00017 -0.00005 0.00014 0.00037 -0.00004 0.00007 -0.00035 -0.00022 -0.00012 -0.00031 0.00015 0.00025 0.00006 0.00020 0.00012 0.00001 -0.00008 -0.00006 -0.00010 0.00017 0.00013 0.00075 0.00070 0.00077 0.00085 0.00079 0.00086 -0.00004 0.00006 0.00042 0.00052 0.00001 0.00005 -0.00011 0.00009 0.00001 0.00002 -0.00002 0.00004 -0.00001 0.00005 -0.00003 -0.00001 -0.00005 -0.00004 0.00002 0.00002 -0.00001 -0.00001 0.00003 0.00002 0.00000 -0.00003 0.00000 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 -0.00002 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00001 -0.00001 -0.00001 -0.00008 0.00010 0.00003 0.00004 -0.00007 0.00000 -0.00002 0.00002 -0.00004 -0.00001 0.00004 0.00011 -0.00003 -0.00007 -0.00001 0.00001 -0.00002 -0.00006 0.00003 0.00005 0.00000 0.00004 -0.00004 0.00002 0.00004 -0.00007 -0.00003 -0.00002 -0.00003 0.00002 0.00000 0.00006 -0.00004 -0.00003 -0.00004 0.00003 0.00006 0.00002 0.00003 0.00001 -0.00053 -0.00053 -0.00057 0.00001 0.00009 0.00029 0.00030 0.00032 0.00009 0.00016 0.00021 0.00028 -0.00032 0.00015 -0.00043 0.00004 -0.00036 -0.00020 0.00003 0.00019 0.00041 -0.00013 0.00002 -0.00051 -0.00053 -0.00043 -0.00050 -0.00007 0.00003 -0.00003 0.00017 0.00009 0.00001 -0.00008 -0.00010 -0.00011 0.00009 0.00008 0.00081 0.00074 0.00080 0.00091 0.00083 0.00089 0.00000 0.00008 0.00060 0.00068 2.67184 2.79728 2.68830 2.79308 2.37898 2.37485 2.59567 2.66384 1.92828 2.73698 2.66509 2.84046 2.69621 2.76718 2.83540 2.74988 2.08765 2.07982 2.08777 2.08512 2.08774 2.08514 2.07794 2.08485 2.08471 2.08462 2.07778 2.08470 2.00264 2.00785 1.93657 2.21237 2.13424 1.85350 2.22273 2.20696 1.89276 2.16808 2.22235 1.86063 2.11908 2.30347 1.88131 2.11139 2.29048 1.93218 1.93103 1.93201 1.91277 1.84162 1.91219 1.93587 1.93899 1.93558 1.89955 1.85158 1.89971 2.12080 1.95810 2.20429 2.13369 1.91514 2.23436 1.82958 1.92784 1.92829 1.93862 1.93926 1.89992 1.92650 1.83319 1.92620 1.93790 1.90199 1.93764 0.00088 -3.14094 -3.13053 1.06315 -1.04003 0.00112 -3.14031 -1.04616 -3.13622 1.05738 0.00025 -3.14105 3.14156 0.00026 -0.00027 3.14065 3.14159 -0.00067 -0.00003 -3.14132 -3.14145 0.00045 0.00018 -3.14065 -3.14159 0.00076 1.01115 3.13522 -1.02476 -2.13023 -0.00616 2.11705 -0.00013 3.14112 3.14115 -0.00079 -3.13811 0.00323 0.00384 -3.13800 -2.11612 -0.00090 2.11433 1.02586 3.14108 -1.02688 0.00059 -3.14083 3.14134 -0.00008 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000028 0.000007 0.001761 0.000385 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.743663e-08 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 1 1 2 2 3 4 5 5 5 6 6 6 7 7 8 9 10 10 10 11 11 11 14 14 14 15 15 15 12 14 13 15 12 13 8 9 16 7 9 10 8 12 11 13 17 18 19 20 21 22 23 24 25 26 27 28 1.4139 1.4802 1.4226 1.478 1.2589 1.2567 1.3736 1.4096 1.0204 1.4483 1.4103 1.5031 1.4268 1.4644 1.5004 1.4552 1.1047 1.1006 1.1048 1.1034 1.1048 1.1034 1.0996 1.1033 1.1032 1.1031 1.0995 1.1032 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 13 8 8 9 7 7 9 6 6 8 5 5 7 5 5 6 6 6 6 17 17 18 8 8 8 20 20 21 1 1 3 2 2 4 1 1 1 23 23 24 2 2 2 26 26 27 1 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 14 15 9 16 16 9 10 10 8 12 12 7 11 11 6 13 13 17 18 19 18 19 19 20 21 22 21 22 22 3 7 7 4 9 9 23 24 25 24 25 25 26 27 28 27 28 28 114.7441 115.0411 110.9586 126.7596 122.2819 106.1974 127.3524 126.4503 108.448 124.2265 127.3255 106.6047 121.4121 131.9832 107.7914 120.9749 131.2337 110.708 110.6402 110.6937 109.5878 105.519 109.5642 110.9175 111.0957 110.9021 108.8393 106.0859 108.8424 121.5129 112.1883 126.2988 122.2498 109.7269 128.0233 104.8291 110.4579 110.4846 111.0737 111.1116 108.854 110.3825 105.0362 110.3656 111.0321 108.9726 111.0174 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 12 12 12 15 15 13 13 13 9 9 16 16 8 8 16 16 9 9 10 10 7 7 10 10 7 7 7 9 9 9 6 6 12 12 6 6 8 8 5 5 5 7 7 7 5 5 6 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 6 6 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 9 9 9 12 12 14 14 14 13 13 15 15 15 8 8 8 8 9 9 9 9 7 7 7 7 9 9 9 9 10 10 10 10 10 10 8 8 8 8 12 12 12 12 11 11 11 11 11 11 13 13 13 3 7 23 24 25 4 9 26 27 28 7 11 7 11 6 13 6 13 8 12 8 12 5 13 5 13 17 18 19 17 18 19 5 11 5 11 1 3 1 3 20 21 22 20 21 22 2 4 2 0.0491 -179.9634 -179.3354 60.9446 -59.5566 0.0633 -179.9317 -59.9575 -179.7093 60.5653 0.0092 -179.9779 179.986 -0.0011 0.0025 179.9374 180.0246 -0.0405 0.0187 -179.9731 -179.9934 0.0147 -0.013 -179.9388 -180.001 0.0732 57.9655 179.6596 -58.6859 -122.049 -0.3549 121.2996 -0.0172 179.968 179.9743 -0.0405 -179.795 0.1918 0.2148 -179.7985 -121.2908 -0.0939 121.0965 58.7258 179.9227 -58.8869 0.0335 -179.9611 179.9511 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 198.11129999999991 AuxInfo=1/0/N:10,11,14,15,6,8,7,9,12,13,5,3,4,1,2/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.1,13.1/rA:28OOO1O1NC3C3C3C3CCC3C3CCHHHHHHHHHHHHH/rB:;;;;;s6;s5s7;s5s6;s6;s8;s1s3s7;s2s4s9;s1;s2;s5;s10;s10;s10;s11;s11;s11;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.685496 0.000000 2.301925 6.677293 0.000000 6.626068 2.301854 5.929938 0.000000 4.118137 2.714227 4.576979 3.626045 0.000000 3.651280 3.668559 3.078367 3.018064 2.220767 0.000000 2.334685 4.525227 2.384413 4.361385 2.220742 1.416808 0.000000 2.813556 4.067713 3.599882 4.620989 1.370538 2.251631 1.377277 0.000000 4.513734 2.334515 4.353590 2.384304 1.370337 1.377572 2.251759 2.239423 0.000000 4.422283 4.495787 3.145578 3.026409 3.656909 1.478198 2.582609 3.685782 2.549070 0.000000 2.865967 5.115146 4.335603 6.016062 2.476922 3.708558 2.599227 1.475951 3.638411 5.104170 0.000000 1.375236 5.953389 1.248794 5.578831 3.606673 2.563767 1.435731 2.491117 3.652146 3.175451 3.167166 0.000000 5.922653 1.377393 5.590444 1.252265 2.465205 2.531641 3.654200 3.608347 1.429650 3.150658 4.920570 5.015463 0.000000 1.431732 8.099227 2.718877 7.901582 5.543583 4.903041 3.663069 4.225785 5.886213 5.426261 4.099126 2.401037 7.281906 0.000000 8.089962 1.431656 7.963405 2.718861 4.144921 4.916232 5.900194 5.499166 3.662862 5.497402 6.522436 7.313987 2.405779 9.496276 0.000000 4.898412 2.477633 5.546787 4.011053 1.011133 3.195054 3.195711 2.121888 2.119992 4.588817 2.748695 4.536501 2.762948 6.316649 3.827064 0.000000 5.085558 4.695732 3.498647 3.076301 4.120753 2.124185 3.195315 4.230505 2.982189 1.094847 5.631168 3.744097 3.368808 6.031198 5.582729 4.998799 0.000000 5.189767 4.353104 4.105680 2.585735 4.052762 2.133163 3.370590 4.319089 2.809027 1.094785 5.762249 4.059690 3.002916 6.208954 5.168811 4.886445 1.776139 0.000000 4.039242 5.511530 2.520577 4.082127 4.344187 2.148026 2.754002 4.055911 3.428857 1.093400 5.344348 2.827721 4.190245 4.818187 6.551684 5.328816 1.770578 1.750415 0.000000 2.702896 5.679377 4.606893 6.543999 3.111391 4.188058 3.035851 2.125698 4.203974 5.515100 1.094683 3.381861 5.477121 3.826955 7.068401 3.362224 6.196882 6.078573 5.628051 0.000000 3.958981 4.925045 5.342791 6.214658 2.600030 4.338847 3.452832 2.136563 3.933905 5.797611 1.095475 4.203767 5.024568 5.158383 6.258874 2.453850 6.252948 6.388690 6.183765 1.767051 0.000000 2.700220 5.913876 4.086088 6.658170 3.270439 4.147244 2.894993 2.130379 4.298571 5.429296 1.094853 3.071064 5.627075 3.704538 7.322011 3.618183 5.835219 6.233586 5.554708 1.778989 1.762513 0.000000 2.054346 8.637371 3.788736 8.647650 6.018848 5.688510 4.387873 4.688709 6.534507 6.339672 4.256185 3.301707 7.938512 1.093052 10.047192 6.681135 7.003981 7.063143 5.779302 3.763180 5.237985 3.881437 0.000000 2.079153 8.438710 2.718891 7.980822 6.040270 5.061993 4.020515 4.814846 6.175407 5.317689 4.924933 2.703216 7.504202 1.093878 9.789981 6.883012 5.973056 6.009831 4.540907 4.607525 6.010088 4.658390 1.779020 0.000000 2.078942 8.496003 2.719693 8.270690 5.930090 5.257784 4.021121 4.598332 6.267728 5.732839 4.430870 2.703475 7.666491 1.093829 9.895181 6.703733 6.160551 6.631528 5.133560 4.372537 5.441109 3.791817 1.778892 1.799606 0.000000 8.379841 2.078791 8.239296 2.718868 4.648997 5.163224 6.235927 5.957777 4.020585 5.574906 7.045161 7.611746 2.708129 9.764137 1.093775 4.430548 5.766105 5.042949 6.585158 7.466745 6.873842 7.905623 10.311693 9.954399 10.249920 0.000000 8.644850 2.054616 8.726212 3.788798 4.576819 5.719807 6.549798 5.945870 4.387977 6.452019 6.776858 7.983839 3.305787 10.071214 1.093049 4.028377 6.561815 6.176262 7.491627 7.308387 6.345028 7.604344 10.540410 10.443684 10.474305 1.778978 0.000000 8.514295 2.078876 8.125820 2.719069 4.648547 5.162493 6.234921 5.956747 4.020222 5.574508 7.043871 7.610540 2.708343 9.891705 1.093859 4.430528 5.446489 5.292020 6.662895 7.699042 6.808771 7.732921 10.524155 10.177082 10.194987 1.799389 1.778965 0.000000 1.3850763 0.3198632 0.2654702 -10.02263 -10.02142 -9.95274 -9.94824 -9.94588 -9.93390 -9.91349 -9.90459 -9.90356 -9.86918 -1.01839 -1.01748 -0.93145 -0.92904 -0.92785 -0.75290 -0.73646 -0.68601 -0.67490 -0.64640 -0.62557 -0.58702 -0.54261 -0.51272 -0.50421 -0.49023 -0.45328 -0.43815 -0.43356 -0.42629 -0.41331 -0.40679 -0.40171 -0.38492 -0.37679 -0.37341 -0.36639 -0.36158 -0.35489 -0.34659 -0.33889 -0.33284 -0.30827 -0.30225 -0.29507 -0.25409 -0.25283 -0.23292 -0.22005 -0.21548 -0.20091 -0.06302 -0.05392 0.04178 0.04602 0.06162 0.07485 0.08362 0.09094 0.09686 0.10645 0.12324 0.13512 0.15106 0.15781 0.16638 0.16940 0.17638 0.17708 0.17997 0.18235 0.19498 0.19905 0.20208 0.20981 0.22014 0.22466 0.23776 0.24385 0.24627 0.24931 0.25027 0.26071 0.27437 0.29133 0.29470 0.29897 0.31208 0.31815 0.32734 0.33144 0.34392 0.34717 0.36670 0.37462 0.38102 0.39279 0.41263 0.41917 0.43954 0.45199 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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 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 -18.80478 -18.80239 -18.74693 -18.74508 -14.05510 -10.02263 -10.02142 -9.95274 -9.94824 -9.94588 -9.93390 -9.91349 -9.90459 -9.90356 -9.86918 -1.01839 -1.01748 -0.93145 -0.92904 -0.92785 -0.75290 -0.73646 -0.68601 -0.67490 -0.64640 -0.62557 -0.58702 -0.54261 -0.51272 -0.50421 -0.49023 -0.45328 -0.43815 -0.43356 -0.42629 -0.41331 -0.40679 -0.40171 -0.38492 -0.37679 -0.37341 -0.36639 -0.36158 -0.35489 -0.34659 -0.33889 -0.33284 -0.30827 -0.30225 -0.29507 -0.25409 -0.25283 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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 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|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 1.13229 0.85939 0.94408 0.87852 1.00751 1.20905 1.24132 0.15929 0.38924 0.44135 1.13225 0.85945 0.93951 0.87273 1.01082 1.17770 1.27757 0.17662 0.36309 0.48118 1.13251 0.85918 0.97252 0.86482 1.28555 1.05948 1.03944 0.42143 0.25608 0.36271 1.13250 0.85919 0.97271 0.86091 1.27186 1.07970 1.03324 0.40416 0.24901 0.38720 1.15912 0.83106 0.83414 0.71160 1.00294 1.01168 1.12540 0.13451 0.16786 0.44140 1.17432 0.81379 0.75651 0.37858 0.90074 0.93959 0.77349 -0.03627 -0.09924 0.18529 1.17411 0.81386 0.74450 0.40997 0.91162 0.91345 0.88208 -0.00025 -0.06753 0.24498 1.17433 0.81394 0.76313 0.27567 0.81972 0.95932 0.80608 -0.05102 -0.05232 0.18304 1.17413 0.81392 0.75151 0.31979 0.93358 0.82681 0.91242 0.01133 -0.02533 0.23137 1.17410 0.81430 0.72374 0.70741 0.96234 0.87038 0.93743 0.21305 0.15819 0.23165 1.17412 0.81431 0.72535 0.69342 0.93520 0.88568 0.94666 0.19271 0.16710 0.23891 1.17452 0.81368 0.79856 0.24956 0.90463 0.82036 0.76294 0.08000 0.10847 0.14906 1.17449 0.81381 0.79761 0.19792 0.90568 0.82329 0.76775 0.10168 0.07956 0.17781 1.17428 0.81435 0.75120 0.65235 0.70413 0.97536 0.98547 0.06208 0.19345 0.20124 1.17429 0.81435 0.75107 0.65440 0.69149 0.98331 0.98756 0.05518 0.19322 0.20418 0.49025 0.17563 0.50946 0.24753 0.50946 0.24495 0.51161 0.23789 0.50860 0.22846 0.51443 0.27451 0.50947 0.24125 0.51659 0.25269 0.51425 0.24370 0.51452 0.24672 0.51429 0.24405 0.51654 0.25305 0.51419 0.24368 0.0875 5.4230 -0.6416 5.4615 -70.8054 -87.6188 -88.0170 -2.4076 -3.6270 2.8599 11.3416 -5.4717 -5.8699 -2.4076 -3.6270 2.8599 -2.7460 23.8321 1.3703 -2.6388 53.6185 -14.1583 -2.9172 -2.6363 -1.8481 9.5799 -3131.2581 -966.7414 -143.8426 -79.3137 -54.7661 -19.7616 3.3549 8.0788 -5.7452 -894.6578 -660.8084 -188.5673 14.6283 -17.2223 7.9078 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 198.11129999999991 AuxInfo=1/0/N:10,11,14,15,6,8,7,9,12,13,5,3,4,1,2/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.1,13.1/rA:28OOO1O1NC3C3C3C3CCC3C3CCHHHHHHHHHHHHH/rB:;;;;;s6;s5s7;s5s6;s6;s8;s1s3s7;s2s4s9;s1;s2;s5;s10;s10;s10;s11;s11;s11;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.776193 0.000000 2.333355 6.726090 0.000000 6.888174 2.347606 6.030916 0.000000 4.200432 2.664038 4.665965 3.682972 0.000000 3.767760 3.737211 3.029776 3.159646 2.278362 0.000000 2.388965 4.543309 2.431420 4.503862 2.245568 1.448323 0.000000 2.868753 4.030450 3.751406 4.732223 1.373579 2.332644 1.426798 0.000000 4.641277 2.353496 4.372683 2.439200 1.409622 1.410324 2.286090 2.293229 0.000000 4.575221 4.630028 3.014576 3.228707 3.739536 1.503112 2.645489 3.794748 2.601403 0.000000 2.893466 5.062975 4.577116 6.132473 2.507245 3.813287 2.674141 1.500422 3.717297 5.238397 0.000000 1.413873 5.997982 1.258896 5.733443 3.671949 2.574449 1.464353 2.591098 3.699185 3.183972 3.318712 0.000000 6.093394 1.422646 5.637415 1.256702 2.493172 2.609964 3.723996 3.663933 1.455162 3.264521 4.987303 5.097937 0.000000 1.480230 8.221276 2.705077 8.162726 5.673638 5.003731 3.739128 4.348852 6.024233 5.527880 4.247003 2.437646 7.461679 0.000000 8.239003 1.477985 8.051089 2.732818 4.141113 5.023989 5.967397 5.508433 3.712987 5.671795 6.507388 7.406306 2.447106 9.673954 0.000000 5.009830 2.335981 5.669131 3.987348 1.020404 3.248882 3.239586 2.146054 2.136514 4.661585 2.804736 4.632002 2.730792 6.489776 3.729286 0.000000 4.548540 5.367874 2.769407 3.967880 4.338955 2.157352 2.969485 4.216687 3.325793 1.104744 5.571700 3.173779 4.032976 5.332785 6.403823 5.281697 0.000000 5.620929 4.282492 4.109489 2.438184 4.079259 2.153360 3.525560 4.463880 2.730987 1.100600 5.957158 4.251049 2.859855 6.621074 5.090212 4.865895 1.801951 0.000000 4.558459 5.361295 2.778409 3.959881 4.336967 2.157204 2.973562 4.218342 3.321734 1.104786 5.574552 3.182256 4.026224 5.343888 6.396523 5.278760 1.759011 1.801724 0.000000 2.692099 5.778774 4.571268 6.744267 3.241137 4.268975 3.027808 2.156587 4.342376 5.601482 1.103387 3.357847 5.642730 3.885948 7.216409 3.577775 5.988750 6.392032 5.728309 0.000000 3.995096 4.819934 5.624958 6.282640 2.617789 4.445694 3.536988 2.159881 4.001816 5.934291 1.104788 4.373030 5.058258 5.322236 6.178639 2.485682 6.345060 6.516514 6.345897 1.795910 0.000000 2.692411 5.776376 4.574588 6.742360 3.239911 4.268704 3.028448 2.156420 4.341342 5.601398 1.103421 3.359909 5.640868 3.887746 7.213236 3.575912 5.725232 6.389808 5.994187 1.763430 1.795973 0.000000 2.057511 8.761956 3.775471 8.944184 6.131173 5.812130 4.446427 4.761170 6.687603 6.491775 4.300598 3.323724 8.141994 1.099597 10.234998 6.836804 6.333947 7.570589 6.348779 3.832523 5.288946 3.827130 0.000000 2.133038 8.567281 2.693461 8.343104 6.105830 5.221787 4.086471 4.840025 6.327054 5.570417 4.872643 2.732777 7.727970 1.103260 9.993764 6.959609 5.457496 6.659610 5.169292 4.358945 5.945827 4.712863 1.816235 0.000000 2.133315 8.563845 2.674277 8.331761 6.106119 5.211190 4.080775 4.842397 6.320980 5.552877 4.883250 2.722918 7.720457 1.103185 9.988905 6.962423 5.141035 6.640666 5.447951 4.719880 5.958223 4.377124 1.816586 1.794667 0.000000 8.619538 2.130038 8.266096 2.707452 4.655497 5.268989 6.313043 5.983962 4.064835 5.744849 7.053441 7.711447 2.732967 10.022734 1.103141 4.348708 6.581904 5.065666 6.330539 7.643491 6.788140 7.844058 10.633665 10.228319 10.377608 0.000000 8.718860 2.058290 8.783324 3.802563 4.524604 5.792910 6.563995 5.889499 4.411305 6.599275 6.679809 8.026155 3.334859 10.184421 1.099517 3.883968 7.324503 6.101839 7.316139 7.396848 6.175400 7.394838 10.650281 10.554018 10.552826 1.815618 0.000000 8.617373 2.129858 8.268812 2.716274 4.653608 5.271480 6.313207 5.981799 4.066556 5.749984 7.049176 7.711914 2.737217 10.021167 1.103182 4.344934 6.343516 5.070600 6.581205 7.843525 6.782965 7.635014 10.628332 10.385196 10.221745 1.795895 1.815492 0.000000 1.3276923 0.3118016 0.2541216 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= 172 172 172 172 172 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 6786 NPrTT= 34807 LenC2= 6120 LenP2D= 20368. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 9.87D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 169 169 169 170 170 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -743.256067981112 -743.084073670139 0.171994310973 -743.444518007871 -0.360444337732 -743.476086290516 -0.031568282646 -743.591201174313 -0.115114883797 -743.603028129475 -0.011826955161 -743.603780926070 -0.000752796595 -743.603966705876 -0.000185779806 -743.603994588171 -0.000027882296 -743.603997174947 -0.000002586776 -743.604087592188 -0.000090417240 -743.604087737068 -0.000000144880 -743.604087784785 -0.000000047717 -743.604087852758 -0.000000067974 -743.604087866790 -0.000000014031 -743.604087867417 -0.000000000627 -743.604087867501 -0.000000000084 -743.604087867493 0.000000000007 -743.604087867 18 7.412433361493e+02 -3.761037672618e+03 1.265673745027e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199850. IVT= 113646 IEndB= 113646 NGot= 939524096 MDV= 818096775 LenX= 818096775 LenY= 818065358 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.44345468e-02 2.13357612e+00 -2.52417155e-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 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.008914536 0.023847080 -0.010390992 0.013120684 0.031010360 0.001977663 0.009050020 -0.015406783 0.003342318 -0.007206955 -0.013099552 -0.000919516 0.008782806 0.023148346 0.002582394 0.010858329 -0.028503949 0.000909208 0.001379090 -0.005410898 -0.002760867 -0.009275653 0.033145011 -0.000648155 -0.017710122 -0.002888852 -0.001748522 0.001149048 -0.011686772 -0.007630914 0.002262172 0.010052842 0.001829467 0.000917238 -0.013993383 0.006234968 -0.002926964 -0.016172013 -0.001213849 0.017996315 -0.003873263 0.000448896 -0.017074086 -0.002421925 -0.000702394 -0.005882891 0.004401605 0.000730461 -0.002907705 -0.005294702 0.004152670 -0.008148836 -0.001595824 0.000128871 0.007393245 0.000448554 0.003067298 0.006007753 0.001339917 -0.003481746 -0.004962445 0.004873100 0.001614703 0.005916900 0.000106961 0.000784511 -0.001826427 0.006234428 -0.002847350 0.002942465 -0.007330298 -0.000302845 0.004263446 -0.005014704 0.005389223 -0.003602804 -0.006170420 -0.003633236 0.002210338 0.006750354 0.000439803 -0.003810426 -0.006495220 0.002647933 0.033145011 0.009599125 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -743.621993215935 -743.621999872916 -0.000006656981 -743.621999701551 0.000000171365 -743.621999894255 -0.000000192704 -743.621999897374 -0.000000003119 -743.621999898341 -0.000000000967 -743.621999898419 -0.000000000078 -743.621999898409 0.000000000010 -743.621999898 8 7.401835454872e+02 -3.725319155224e+03 1.248544362492e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199850. IVT= 113646 IEndB= 113646 NGot= 939524096 MDV= 818096775 LenX= 818096775 LenY= 818065358 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= 15576 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 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 -18.805383 -18.798809 -18.755399 -18.748456 -14.060833 -10.028925 -10.022324 -9.965685 -9.951487 -9.946077 -9.944709 -9.925879 -9.915854 -9.910885 -9.876868 -1.001069 -0.995780 -0.925851 -0.918522 -0.917661 -0.742048 -0.728415 -0.673011 -0.664534 -0.638747 -0.621955 -0.581281 -0.543324 -0.503599 -0.495890 -0.478673 -0.448364 -0.426475 -0.420769 -0.418059 -0.402779 -0.401547 -0.397105 -0.381513 -0.376662 -0.370920 -0.365782 -0.361831 -0.354421 -0.341450 -0.341189 -0.330809 -0.314247 -0.311299 -0.298474 -0.255357 -0.248947 -0.228108 -0.226240 -0.219451 -0.203806 -0.070713 -0.060418 0.032417 0.043405 0.047442 0.069487 0.073094 0.086701 0.094576 0.102470 0.115635 0.130203 0.141265 0.144128 0.161048 0.164167 0.169772 0.171233 0.176568 0.177757 0.182255 0.188780 0.196195 0.198871 0.218128 0.221539 0.229068 0.230801 0.236632 0.242833 0.250914 0.260572 0.264534 0.273919 0.283167 0.295791 0.305380 0.312125 0.315213 0.321673 0.328882 0.329075 0.346731 0.357358 0.366218 0.372173 0.389127 0.406273 0.424206 0.428339 0.436689 0.473634 0.479268 0.494707 0.504155 0.510660 0.529099 0.535768 0.536526 0.554218 0.579684 0.654326 0.680091 0.705485 0.712545 0.714530 0.723036 0.729226 0.774133 0.799805 0.816257 0.826263 0.834760 0.841398 0.853803 0.866361 0.882555 0.897601 0.909699 0.951698 0.988174 1.016725 1.033580 1.037859 1.043613 1.066764 1.069336 1.078821 1.083312 1.096845 1.100543 1.118309 1.134911 1.151153 1.211064 1.232263 1.255997 1.285773 1.319986 1.364151 1.459838 1.676096 1.700147 1.726654 1.749122 22.301551 22.468116 22.503275 22.513154 22.575799 22.597911 22.640651 22.653301 22.691392 22.786745 31.484227 41.509730 41.523270 41.552532 41.566877 29.116591 29.116179 29.117161 29.117065 22.044172 15.956217 15.955614 15.956040 15.958755 15.958558 15.953282 15.954894 15.952589 15.955692 15.955497 2.464689 2.476207 2.739639 2.183488 2.558191 1.685065 1.616833 1.613478 1.606742 1.514768 1.617508 1.625716 1.755432 1.728783 1.646133 1.757455 1.631292 1.208186 1.401962 1.251629 2.133983 1.100681 1.857352 1.485836 1.735962 1.038885 1.353390 1.558798 1.294124 1.413187 1.268936 1.447765 1.388171 2.119912 2.180386 2.280254 2.305426 2.462550 1.547455 2.468738 1.498481 2.044920 2.071395 1.871965 2.119174 1.913350 1.861331 1.527151 1.238976 1.164890 1.231668 1.369370 1.379456 2.002715 1.460672 1.528577 1.701766 1.043752 1.076739 1.031481 1.909537 1.462602 1.581585 1.986641 1.071013 1.955743 1.192367 1.189760 1.343373 1.325765 1.380371 1.328045 1.363804 1.612382 2.054967 1.611853 1.807861 1.623754 1.680327 1.380702 2.289015 1.274321 2.061900 2.531380 1.882046 1.351369 2.201775 2.149927 2.184277 3.059229 1.469644 2.218715 1.605938 2.079821 1.695001 2.252357 2.272014 1.651796 2.433380 3.328056 2.026497 2.389718 3.287482 2.573719 2.353013 2.703575 2.692275 2.545164 2.866775 2.618479 2.599259 2.687456 2.759530 2.642990 2.674091 2.831700 2.758506 2.805172 2.760938 3.051766 2.986849 2.751164 2.667247 2.949294 2.501296 2.502928 2.690327 2.714219 2.774417 2.555970 2.784125 2.556055 2.783812 2.765741 2.917948 2.983022 3.074329 2.947463 2.954351 3.086834 2.978588 3.806676 5.071730 5.089217 5.401955 5.431916 57.411329 57.413099 57.391451 57.393804 57.407998 57.401964 57.389795 57.390659 57.393364 57.389800 80.072990 105.848035 105.847796 105.841403 105.840498 7.401835454872D+02 PT3321.200S 2017-07-12T14:31:20.000+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 O O O O N C C C C C C C C C C H H H H H H H H H H H H H -0.262025 -0.290924 -0.253726 -0.250482 -0.419692 0.213191 -0.026791 0.308116 0.050471 -0.792585 -0.773460 0.138237 0.160402 -0.513910 -0.509039 0.334120 0.243001 0.245598 0.250497 0.262939 0.211063 0.249271 0.230715 0.242050 0.238761 0.241658 0.230411 0.242131 0.00000 -10.02892 -10.02232 -9.96568 -9.95149 -9.94608 -9.94471 -9.92588 -9.91585 -9.91088 -9.87687 -1.00107 -0.99578 -0.92585 -0.91852 -0.91766 -0.74205 -0.72842 -0.67301 -0.66453 -0.63875 -0.62196 -0.58128 -0.54332 -0.50360 -0.49589 -0.47867 -0.44836 -0.42648 -0.42077 -0.41806 -0.40278 -0.40155 -0.39711 -0.38151 -0.37666 -0.37092 -0.36578 -0.36183 -0.35442 -0.34145 -0.34119 -0.33081 -0.31425 -0.31130 -0.29847 -0.25536 -0.24895 -0.22811 -0.22624 -0.21945 -0.20381 -0.07071 -0.06042 0.03242 0.04341 0.04744 0.06949 0.07309 0.08670 0.09458 0.10247 0.11563 0.13020 0.14127 0.14413 0.16105 0.16417 0.16977 0.17123 0.17657 0.17776 0.18226 0.18878 0.19619 0.19887 0.21813 0.22154 0.22907 0.23080 0.23663 0.24283 0.25091 0.26057 0.26453 0.27392 0.28317 0.29579 0.30538 0.31212 0.31521 0.32167 0.32888 0.32908 0.34673 0.35736 0.36622 0.37217 0.38913 0.40627 0.42421 0.42834 0.43669 0.47363 0.47927 0.49471 0.50416 0.51066 0.52910 0.53577 0.53653 0.55422 0.57968 0.65433 0.68009 0.70548 0.71255 0.71453 0.72304 0.72923 0.77413 0.79981 0.81626 0.82626 0.83476 0.84140 0.85380 0.86636 0.88255 0.89760 0.90970 0.95170 0.98817 1.01673 1.03358 1.03786 1.04361 1.06676 1.06934 1.07882 1.08331 1.09685 1.10054 1.11831 1.13491 1.15115 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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 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|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 1.13241 0.85928 0.94929 0.90338 0.97448 1.16885 1.26840 0.17707 0.37898 0.48633 1.13239 0.85934 0.94625 0.89708 0.99823 1.14129 1.27690 0.21769 0.36135 0.49331 1.13252 0.85916 0.97345 0.86602 1.28457 1.06344 1.02901 0.42503 0.23616 0.39143 1.13253 0.85916 0.97528 0.86059 1.24973 1.08800 1.03808 0.38991 0.26295 0.38926 1.15918 0.83106 0.83304 0.73745 0.99825 1.00048 1.11478 0.13459 0.19301 0.44364 1.17441 0.81383 0.75539 0.42851 0.88690 0.92754 0.75294 -0.04483 -0.11036 0.19365 1.17422 0.81395 0.73814 0.49035 0.89111 0.88740 0.87446 -0.00360 -0.08213 0.25998 1.17441 0.81399 0.76287 0.31611 0.81279 0.94597 0.78562 -0.04524 -0.06981 0.18142 1.17423 0.81399 0.74883 0.37779 0.91535 0.80150 0.90459 -0.02251 -0.03999 0.25059 1.17415 0.81432 0.72234 0.72688 0.96384 0.85295 0.93077 0.22525 0.15621 0.22327 1.17416 0.81433 0.72489 0.70703 0.93153 0.86776 0.94479 0.19366 0.15874 0.24475 1.17460 0.81367 0.79720 0.28829 0.88479 0.82457 0.74094 0.06786 0.07432 0.18237 1.17458 0.81382 0.79573 0.24659 0.89789 0.80831 0.75354 0.08793 0.08547 0.17701 1.17437 0.81432 0.75086 0.66688 0.68777 0.96273 0.97765 0.07244 0.18648 0.20906 1.17437 0.81434 0.75122 0.66727 0.66975 0.97845 0.97960 0.05746 0.19537 0.20776 0.48411 0.17457 0.50508 0.25202 0.50636 0.22981 0.50508 0.25204 0.50422 0.23690 0.51040 0.28307 0.50420 0.23686 0.51369 0.26050 0.51007 0.24894 0.50994 0.24848 0.50996 0.24673 0.51346 0.25887 0.51002 0.24697 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 O O O O N C C C C C C C C C C H H H H H H H H H H H H H -0.298471 -0.323826 -0.260784 -0.245499 -0.445468 0.222014 -0.043886 0.321867 0.075647 -0.789989 -0.761651 0.151388 0.159126 -0.502559 -0.495574 0.341326 0.242896 0.263830 0.242881 0.258882 0.206521 0.258938 0.225813 0.240992 0.241585 0.243316 0.227671 0.243015 0.00000 9.05616330e-03 2.07712703e+00 6.08131502e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0230 5.2795 0.1546 5.2818 -71.4944 -87.9501 -87.9034 -2.8930 -0.2433 -0.2248 10.9549 -5.5008 -5.4541 -2.8930 -0.2433 -0.2248 1.3156 28.8614 11.3925 -4.6546 54.9448 4.9230 1.3269 -4.2658 5.0861 -0.7414 -3235.3508 -1041.4255 -112.3424 -84.4073 10.4876 2.8438 -14.3011 20.0582 -12.9791 -933.4738 -680.0781 -196.3732 -8.7800 8.3833 1.7572 0 -743.6219999 9.229E-9 1.516E-5 8.1446965,-4.0896771,-4.0550194,-2.1508601,-0.1808882,-0.1671686 C01 [X(C10H13N1O4)] 0.0090562 2.077127 0.0608132 @ -0.000012507 0.000007182 0.000012940 0.000036751 -0.000023394 0.000001534 0.000004160 -0.000005746 -0.000000017 0.000002581 -0.000012246 0.000004543 0.000003235 0.000006878 0.000003477 -0.000011563 -0.000006086 -0.000045536 0.000031096 0.000037606 0.000023055 -0.000027822 -0.000021771 -0.000016048 0.000009163 -0.000022799 0.000047781 0.000006067 -0.000002218 0.000033884 0.000011635 0.000004181 0.000011583 -0.000016802 0.000007277 -0.000009522 -0.000017427 0.000040777 -0.000016779 0.000021489 -0.000013267 -0.000008723 -0.000036104 -0.000012123 -0.000002025 0.000004414 -0.000000191 -0.000008946 -0.000001590 0.000009356 -0.000005395 0.000000531 -0.000002083 -0.000013633 -0.000007143 -0.000005654 -0.000012017 -0.000002273 0.000000130 -0.000001808 0.000000241 -0.000001968 -0.000001551 -0.000001748 -0.000001601 -0.000002363 -0.000001955 0.000003237 -0.000001350 -0.000003723 0.000003388 0.000002407 -0.000002279 0.000008871 0.000002328 0.000005312 0.000000960 0.000001996 0.000001525 -0.000001544 -0.000000653 0.000004734 0.000002848 0.000000837 198.11129999999991 AuxInfo=1/0/N:10,11,14,15,6,8,7,9,12,13,5,3,4,1,2/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.1,13.1/rA:28OOO1O1NC3C3C3C3CCC3C3CCHHHHHHHHHHHHH/rB:;;;;;s6;s5s7;s5s6;s6;s8;s1s3s7;s2s4s9;s1;s2;s5;s10;s10;s10;s11;s11;s11;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000138506 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C10H13NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 198.11129999999991 0 1 AuxInfo=1/0/N:10,11,14,15,6,8,7,9,12,13,5,3,4,1,2/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.1,13.1/rA:28OOO1O1NC3C3C3C3CCC3C3CCHHHHHHHHHHHHH/rB:;;;;;s6;s5s7;s5s6;s6;s8;s1s3s7;s2s4s9;s1;s2;s5;s10;s10;s10;s11;s11;s11;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16646.inp" -scrdir="/scratch/" chk=000138506-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 000138506 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 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000056 0.000016 0.034059 0.006837 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.366136e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 992.9692369385 176 412 176 56 56 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 28 28 28 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 0 198.11129999999991 AuxInfo=1/0/N:10,11,14,15,6,8,7,9,12,13,5,3,4,1,2/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.1,13.1/rA:28OOO1O1NC3C3C3C3CCC3C3CCHHHHHHHHHHHHH/rB:;;;;;s6;s5s7;s5s6;s6;s8;s1s3s7;s2s4s9;s1;s2;s5;s10;s10;s10;s11;s11;s11;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.776192 0.000000 2.333355 6.726089 0.000000 6.888174 2.347606 6.030915 0.000000 4.200431 2.664038 4.665964 3.682973 0.000000 3.767760 3.737211 3.029776 3.159646 2.278362 0.000000 2.388964 4.543309 2.431419 4.503863 2.245569 1.448323 0.000000 2.868753 4.030449 3.751406 4.732223 1.373579 2.332644 1.426798 0.000000 4.641277 2.353495 4.372683 2.439200 1.409622 1.410324 2.286091 2.293229 0.000000 4.575221 4.630028 3.014576 3.228707 3.739536 1.503113 2.645490 3.794749 2.601404 0.000000 2.893467 5.062974 4.577116 6.132473 2.507244 3.813287 2.674141 1.500422 3.717297 5.238398 0.000000 1.413873 5.997982 1.258895 5.733443 3.671949 2.574449 1.464352 2.591098 3.699186 3.183972 3.318713 0.000000 6.093393 1.422647 5.637415 1.256702 2.493173 2.609964 3.723996 3.663933 1.455162 3.264520 4.987303 5.097937 0.000000 1.480231 8.221276 2.705078 8.162726 5.673638 5.003731 3.739128 4.348853 6.024234 5.527881 4.247004 2.437646 7.461680 0.000000 8.239003 1.477985 8.051089 2.732818 4.141114 5.023989 5.967398 5.508433 3.712987 5.671795 6.507388 7.406307 2.447107 9.673955 0.000000 5.009829 2.335981 5.669130 3.987348 1.020403 3.248882 3.239587 2.146054 2.136514 4.661585 2.804736 4.632002 2.730792 6.489777 3.729287 0.000000 4.548540 5.367874 2.769407 3.967880 4.338955 2.157353 2.969486 4.216688 3.325794 1.104744 5.571700 3.173779 4.032975 5.332786 6.403823 5.281697 0.000000 5.620929 4.282493 4.109488 2.438184 4.079260 2.153361 3.525561 4.463881 2.730988 1.100600 5.957158 4.251049 2.859855 6.621074 5.090213 4.865895 1.801951 0.000000 4.558459 5.361295 2.778409 3.959880 4.336967 2.157204 2.973562 4.218342 3.321734 1.104786 5.574552 3.182256 4.026223 5.343889 6.396523 5.278760 1.759012 1.801724 0.000000 2.692099 5.778774 4.571267 6.744266 3.241136 4.268975 3.027808 2.156587 4.342376 5.601482 1.103387 3.357847 5.642731 3.885948 7.216410 3.577776 5.988750 6.392033 5.728309 0.000000 3.995096 4.819934 5.624958 6.282639 2.617788 4.445694 3.536988 2.159880 4.001816 5.934291 1.104788 4.373031 5.058258 5.322237 6.178639 2.485682 6.345060 6.516514 6.345897 1.795910 0.000000 2.692410 5.776375 4.574587 6.742360 3.239910 4.268704 3.028448 2.156419 4.341342 5.601398 1.103422 3.359909 5.640869 3.887747 7.213236 3.575912 5.725232 6.389808 5.994187 1.763430 1.795973 0.000000 2.057511 8.761955 3.775471 8.944183 6.131172 5.812130 4.446426 4.761170 6.687603 6.491774 4.300599 3.323724 8.141993 1.099596 10.234998 6.836804 6.333947 7.570589 6.348779 3.832523 5.288946 3.827130 0.000000 2.133038 8.567280 2.693462 8.343104 6.105829 5.221788 4.086471 4.840025 6.327054 5.570417 4.872643 2.732777 7.727969 1.103260 9.993765 6.959609 5.457497 6.659610 5.169292 4.358944 5.945827 4.712862 1.816234 0.000000 2.133315 8.563845 2.674276 8.331761 6.106118 5.211189 4.080774 4.842397 6.320980 5.552877 4.883250 2.722918 7.720456 1.103185 9.988906 6.962422 5.141035 6.640666 5.447951 4.719880 5.958223 4.377124 1.816586 1.794667 0.000000 8.619539 2.130039 8.266096 2.707452 4.655498 5.268989 6.313044 5.983963 4.064835 5.744849 7.053442 7.711448 2.732968 10.022735 1.103140 4.348709 6.581904 5.065667 6.330539 7.643492 6.788140 7.844059 10.633665 10.228319 10.377608 0.000000 8.718860 2.058290 8.783324 3.802562 4.524604 5.792909 6.563995 5.889498 4.411305 6.599274 6.679808 8.026155 3.334859 10.184421 1.099516 3.883968 7.324503 6.101839 7.316139 7.396848 6.175399 7.394838 10.650280 10.554018 10.552825 1.815618 0.000000 8.617372 2.129859 8.268812 2.716273 4.653608 5.271480 6.313207 5.981798 4.066555 5.749984 7.049176 7.711914 2.737217 10.021168 1.103182 4.344934 6.343516 5.070600 6.581204 7.843526 6.782965 7.635014 10.628332 10.385196 10.221745 1.795894 1.815492 0.000000 C10H13NO4 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 0 198.11129999999991 AuxInfo=1/0/N:10,11,14,15,6,8,7,9,12,13,5,3,4,1,2/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.1,13.1/rA:28OOO1O1NC3C3C3C3CCC3C3CCHHHHHHHHHHHHH/rB:;;;;;s6;s5s7;s5s6;s6;s8;s1s3s7;s2s4s9;s1;s2;s5;s10;s10;s10;s11;s11;s11;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3276921 0.3118016 0.2541216 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= 6786 NPrTT= 34807 LenC2= 6120 LenP2D= 20368. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 9.87D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 171 171 171 171 171 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -743.290594743996 -743.071790095428 0.218804648568 -743.474803194961 -0.403013099533 -743.531329466982 -0.056526272021 -743.608507098097 -0.077177631114 -743.621250574871 -0.012743476775 -743.621872824261 -0.000622249389 -743.621974053353 -0.000101229092 -743.621992658542 -0.000018605189 -743.621995494043 -0.000002835500 -743.622000651593 -0.000005157550 -743.622000464906 0.000000186687 -743.622000875016 -0.000000410110 -743.622000899901 -0.000000024885 -743.622000939282 -0.000000039381 -743.622000940391 -0.000000001109 -743.622000940495 -0.000000000104 -743.622000940491 0.000000000004 -743.622000940488 0.000000000003 -743.622000940 19 7.401835449476e+02 -3.725319135866e+03 1.248544353040e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=124200142. IVT= 113938 IEndB= 113938 NGot= 402653184 MDV= 281225571 LenX= 281225571 LenY= 281194154 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= 15576 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 402652724 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=124094552. 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 7.72D-15 1.15D-09 XBig12= 4.10D+02 1.56D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 7.72D-15 1.15D-09 XBig12= 1.84D+02 3.31D+00. 84 vectors produced by pass 2 Test12= 7.72D-15 1.15D-09 XBig12= 8.19D-01 1.01D-01. 84 vectors produced by pass 3 Test12= 7.72D-15 1.15D-09 XBig12= 3.80D-04 2.09D-03. 59 vectors produced by pass 4 Test12= 7.72D-15 1.15D-09 XBig12= 3.11D-08 1.92D-05. 10 vectors produced by pass 5 Test12= 7.72D-15 1.15D-09 XBig12= 3.62D-12 2.65D-07. 2 vectors produced by pass 6 Test12= 7.72D-15 1.15D-09 XBig12= 7.73D-16 2.00D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 407 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 139.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 207.199 -1.261 139.581 -0.038 -0.016 71.487 339.446 -3.314 293.107 -0.065 -0.065 111.173 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1235.100S 2017-07-12T14:36:50.000+02:00 -18.80538 -18.79881 -18.75540 -18.74846 -14.06083 -10.02893 -10.02232 -9.96568 -9.95149 -9.94608 -9.94471 -9.92588 -9.91585 -9.91089 -9.87687 -1.00107 -0.99578 -0.92585 -0.91852 -0.91766 -0.74205 -0.72842 -0.67301 -0.66453 -0.63875 -0.62196 -0.58128 -0.54332 -0.50360 -0.49589 -0.47867 -0.44836 -0.42648 -0.42077 -0.41806 -0.40278 -0.40155 -0.39711 -0.38151 -0.37666 -0.37092 -0.36578 -0.36183 -0.35442 -0.34145 -0.34119 -0.33081 -0.31425 -0.31130 -0.29847 -0.25536 -0.24895 -0.22811 -0.22624 -0.21945 -0.20381 -0.07071 -0.06042 0.03242 0.04341 0.04744 0.06949 0.07309 0.08670 0.09458 0.10247 0.11563 0.13020 0.14127 0.14413 0.16105 0.16417 0.16977 0.17123 0.17657 0.17776 0.18225 0.18878 0.19620 0.19887 0.21813 0.22154 0.22907 0.23080 0.23663 0.24284 0.25091 0.26057 0.26453 0.27392 0.28317 0.29579 0.30538 0.31212 0.31522 0.32167 0.32888 0.32907 0.34673 0.35736 0.36622 0.37217 0.38913 0.40627 0.42421 0.42835 0.43669 0.47363 0.47927 0.49470 0.50416 0.51066 0.52910 0.53576 0.53653 0.55422 0.57968 0.65433 0.68009 0.70549 0.71255 0.71453 0.72304 0.72923 0.77413 0.79980 0.81626 0.82626 0.83476 0.84140 0.85380 0.86636 0.88256 0.89760 0.90970 0.95170 0.98817 1.01673 1.03358 1.03786 1.04361 1.06676 1.06933 1.07882 1.08331 1.09684 1.10054 1.11831 1.13491 1.15115 1.21106 1.23227 1.25600 1.28577 1.31999 1.36415 1.45983 1.67610 1.70015 1.72665 1.74912 22.30155 22.46812 22.50327 22.51315 22.57580 22.59791 22.64065 22.65330 22.69139 22.78674 31.48423 41.50973 41.52327 41.55253 41.56688 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 O O O O N C C C C C C C C C C H H H H H H H H H H H H H -0.298479 -0.323825 -0.260783 -0.245495 -0.445451 0.222029 -0.043881 0.321869 0.075622 -0.789986 -0.761669 0.151387 0.159132 -0.502558 -0.495584 0.341323 0.242898 0.263830 0.242877 0.258885 0.206524 0.258940 0.225815 0.240990 0.241583 0.243315 0.227674 0.243018 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 O O O O N C C C C C C C C C C -0.298479 -0.323825 -0.260783 -0.245495 -0.104128 0.222029 -0.043881 0.321869 0.075622 -0.040381 -0.037319 0.151387 0.159132 0.205830 0.218423 0.00000 6.26710569e-03 2.07803446e+00 -1.84585547e-03 2.07199007e+02 -1.26141670e+00 1.39580947e+02 -3.83105618e-02 -1.57000503e-02 7.14867654e+01 -6.4094 -2.0487 -0.0005 -0.0001 0.0003 1.6915 41.7854 54.1828 77.3444 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 41.7084 54.1469 77.3404 84.3152 96.3218 98.1535 101.2996 120.3502 126.9047 153.2342 158.0496 180.8152 257.0270 267.5821 277.6672 279.2733 306.8191 340.3283 348.5669 422.8068 473.3618 575.9054 604.8027 618.8456 636.6379 704.1982 707.3922 725.7897 742.3164 749.5519 795.4841 899.7264 934.9667 987.3832 1028.6529 1038.8367 1045.0943 1051.1401 1060.8510 1112.4644 1115.3677 1142.2159 1144.6434 1176.2288 1244.8391 1252.0810 1334.0753 1402.8153 1407.8711 1416.6170 1420.2828 1436.2415 1446.2326 1447.8590 1449.2089 1451.2380 1463.7361 1467.4550 1468.0641 1469.8341 1493.9214 1511.9262 1566.2790 1628.0478 1650.2399 2992.7136 2994.3979 3001.0670 3002.1110 3067.4035 3083.6218 3090.5965 3101.2314 3102.8618 3119.0712 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