Gaussian 09 GINC-KIMIK2026 CBGUSER 000114594 EM64L-G09RevD.01 22-Aug-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 122.10300000000001 1 1 AuxInfo=1/0/N:4,5,6,9,10,7,8,2,3,1/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,10.4/rA:26N4CCCCCC3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s2;s1;s1;s1;s3;s3;s7;s8s9;s2;s2;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3180.inp" -scrdir="/scratch/" chk=000114594.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 000114594 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 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 2 4 5 6 3 11 12 7 8 13 14 15 16 17 18 19 20 21 22 9 23 10 24 10 25 26 1.5219 1.5219 1.5219 1.5218 1.513 1.0973 1.0981 1.508 1.5078 1.0937 1.0932 1.0986 1.0912 1.0941 1.0942 1.0941 1.0941 1.0924 1.0951 1.3404 1.0798 1.3405 1.0753 1.4392 1.078 1.0783 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 4 4 5 1 1 1 3 3 11 2 2 2 7 7 8 1 1 1 14 14 15 1 1 1 17 17 18 1 1 1 20 20 21 3 3 9 3 3 10 7 7 10 8 8 9 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 4 5 6 5 6 6 3 11 12 11 12 12 7 8 13 8 13 13 14 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 9 23 23 10 24 24 10 25 25 9 26 26 109.4763 109.4589 109.4802 109.4699 109.4714 109.4705 109.2242 107.4529 107.6084 111.4133 112.7518 108.1851 112.257 112.2633 113.3028 101.6683 106.3099 110.2865 110.9252 106.3795 110.6552 105.5079 118.8694 103.3536 108.3558 108.8732 108.3684 110.1845 110.5143 110.4816 108.7492 110.853 107.8245 111.3393 109.7192 108.2873 109.5705 125.1128 125.3123 109.5772 132.3066 116.3227 109.5936 126.1129 124.288 109.5905 126.114 123.9604 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 4 4 4 5 5 5 6 6 6 2 2 2 5 5 5 6 6 6 2 2 2 4 4 4 6 6 6 2 2 2 4 4 4 5 5 5 1 1 1 11 11 11 12 12 12 2 2 8 8 13 13 2 2 7 7 13 13 3 3 23 23 3 3 24 24 7 7 25 25 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 7 7 7 7 8 8 8 8 9 9 9 9 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 3 3 3 3 3 3 3 3 3 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 3 11 12 3 11 12 3 11 12 14 15 16 14 15 16 14 15 16 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 7 8 13 7 8 13 7 8 13 9 23 9 23 9 23 10 24 10 24 10 24 10 25 10 25 9 26 9 26 8 26 8 26 60.0046 -179.0015 -62.7053 179.9986 -59.0076 57.2887 -60.0043 60.9896 177.2858 38.11 152.3618 -96.0415 -81.8773 32.3746 143.9712 158.1242 -87.6239 23.9727 58.719 178.562 -61.2294 178.717 -61.4401 58.7685 -61.284 58.559 178.7675 -50.2532 72.4658 -169.1627 -170.2651 -47.5461 70.8254 69.7368 -167.5442 -49.1727 178.2838 -67.9084 57.8416 59.733 173.5408 -60.7092 -62.1357 51.6721 177.4221 120.1396 -60.5893 -0.0271 179.244 -115.4504 63.8207 -120.1435 76.1059 0.0187 -163.7319 112.48 -51.2706 0.026 179.2026 -179.2433 -0.0666 -0.0048 -173.5376 166.6463 -6.8866 -0.0136 173.6882 -179.2086 -5.5068 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 153 156 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 26 26 26 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= 4278 NPrTT= 21168 LenC2= 4166 LenP2D= 14884. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 2.28D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 153 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00084 0.00200 0.00245 0.00370 0.00556 0.01014 0.01342 0.01702 0.02141 0.02251 0.02477 0.03791 0.04353 0.04588 0.04807 0.05052 0.05385 0.05487 0.05758 0.05783 0.05793 0.05826 0.05866 0.05903 0.07445 0.09103 0.12662 0.13341 0.14163 0.14855 0.15639 0.15912 0.15971 0.15996 0.15999 0.15999 0.16000 0.16007 0.16033 0.16140 0.16286 0.16370 0.16923 0.20121 0.22091 0.27935 0.29467 0.30034 0.30187 0.30666 0.30900 0.31493 0.33795 0.33947 0.34028 0.34234 0.34333 0.34338 0.34343 0.34356 0.34402 0.34472 0.34617 0.34758 0.36035 0.36207 0.36249 0.36792 0.38888 0.39967 0.52081 0.58946 RFO step: Lambda=-1.91673976D-07. 1 2 3 0.00168483 0.00000280 0.00000000 0.00000256 0.00000057 0.00000057 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 2.95457 2.88383 2.89272 2.88543 2.92094 2.08718 2.08563 2.89983 2.89320 2.10135 2.07861 2.08075 2.07514 2.07994 2.08023 2.07975 2.07990 2.07697 2.08031 2.58902 2.06510 2.59195 2.06229 2.79429 2.06390 2.06458 1.95512 1.87196 1.92652 1.89843 1.91033 1.90023 2.05261 1.81796 1.85310 1.92128 1.91405 1.89786 1.87669 2.04398 1.93882 1.79033 1.88337 1.91836 1.90435 1.89584 1.90872 1.92270 1.91900 1.91299 1.90614 1.90557 1.90329 1.91609 1.91619 1.91641 1.90438 1.91267 1.90053 1.91837 1.91705 1.91071 1.90810 2.15311 2.22173 1.90516 2.18876 2.18712 1.90761 2.19998 2.17548 1.91328 2.19743 2.17238 0.99026 3.12149 -1.15946 3.07212 -1.07983 0.92241 -1.14329 0.98795 2.99019 0.86479 2.96116 -1.23483 -1.20144 0.89494 2.98213 3.00754 -1.17927 0.90792 0.97934 3.07459 -1.11467 3.09726 -1.09067 1.00325 -1.10539 0.98986 3.08379 -1.01073 1.09054 -3.10307 3.11278 -1.06913 1.02044 1.03969 3.14096 -1.05266 2.89138 -1.38949 0.83425 0.81407 2.81639 -1.24306 -1.27331 0.72901 2.95275 2.18486 -0.97895 0.01953 3.13891 -2.00561 1.11377 -2.07243 1.13658 -0.02265 -3.09683 1.97712 -1.09706 -0.00998 3.11571 -3.12825 -0.00256 0.01801 -3.10948 3.09227 -0.03522 -0.00515 3.12259 -3.13112 -0.00338 -0.00007 -0.00002 0.00002 -0.00006 -0.00007 0.00000 -0.00001 -0.00004 -0.00006 -0.00003 0.00000 -0.00003 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 0.00001 -0.00002 -0.00008 -0.00003 -0.00013 -0.00005 -0.00010 -0.00003 -0.00003 0.00001 0.00000 -0.00001 0.00000 -0.00003 0.00003 -0.00005 0.00003 -0.00001 -0.00001 0.00003 0.00000 -0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00002 0.00002 -0.00003 0.00002 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00005 -0.00003 0.00001 0.00001 -0.00002 0.00002 0.00000 -0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00003 -0.00001 0.00000 -0.00002 -0.00001 0.00002 0.00000 0.00002 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 0.00002 0.00002 0.00000 0.00002 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00002 0.00000 0.00001 -0.00001 0.00003 0.00001 0.00001 -0.00001 -0.00003 -0.00001 -0.00001 0.00001 -0.00006 0.00006 0.00003 -0.00011 -0.00014 -0.00004 -0.00005 -0.00038 -0.00011 -0.00017 0.00005 -0.00024 -0.00013 -0.00005 -0.00005 0.00000 -0.00001 -0.00007 -0.00005 -0.00020 -0.00009 -0.00028 -0.00017 -0.00028 -0.00010 -0.00012 -0.00001 -0.00001 0.00014 -0.00009 -0.00006 0.00002 -0.00016 0.00000 0.00003 -0.00006 0.00019 0.00000 -0.00004 0.00012 -0.00016 0.00000 0.00000 0.00007 0.00014 -0.00027 0.00018 0.00008 -0.00021 0.00008 0.00010 0.00010 0.00005 -0.00002 -0.00014 -0.00009 -0.00023 0.00016 -0.00017 0.00004 0.00012 0.00007 -0.00001 0.00006 -0.00004 -0.00001 -0.00002 -0.00002 0.00005 -0.00004 -0.00001 -0.00003 -0.00001 0.00004 0.00062 0.00043 0.00045 0.00050 0.00032 0.00033 0.00060 0.00042 0.00043 -0.00026 -0.00025 -0.00020 -0.00019 -0.00018 -0.00013 -0.00014 -0.00012 -0.00008 -0.00039 -0.00029 -0.00031 -0.00045 -0.00036 -0.00038 -0.00056 -0.00046 -0.00048 -0.00215 -0.00215 -0.00207 -0.00219 -0.00218 -0.00210 -0.00207 -0.00206 -0.00198 0.00056 0.00060 0.00067 0.00073 0.00077 0.00084 0.00065 0.00069 0.00076 -0.00017 0.00017 -0.00029 0.00005 -0.00037 -0.00004 0.00004 0.00058 0.00005 0.00059 0.00008 0.00062 0.00041 0.00005 0.00006 -0.00030 0.00019 0.00026 -0.00036 -0.00028 -0.00039 -0.00046 -0.00003 -0.00010 -0.00004 0.00000 -0.00003 -0.00003 0.00001 0.00003 0.00001 0.00017 0.00004 0.00007 -0.00005 0.00013 0.00008 0.00001 0.00002 -0.00003 -0.00001 0.00006 -0.00001 0.00008 0.00001 0.00008 0.00002 -0.00005 0.00002 0.00004 0.00014 0.00017 -0.00025 0.00000 -0.00024 0.00020 0.00011 0.00004 -0.00013 -0.00019 0.00005 0.00014 -0.00019 -0.00005 0.00001 -0.00009 0.00012 0.00019 -0.00002 -0.00001 -0.00008 -0.00004 0.00022 -0.00008 -0.00003 -0.00002 -0.00003 -0.00002 0.00007 0.00003 0.00029 -0.00011 0.00011 -0.00008 -0.00010 -0.00011 0.00005 0.00017 -0.00022 0.00004 0.00005 -0.00015 -0.00004 0.00004 -0.00001 0.00003 0.00003 -0.00005 -0.00237 -0.00252 -0.00241 -0.00219 -0.00234 -0.00222 -0.00198 -0.00214 -0.00202 -0.00042 -0.00049 -0.00063 -0.00071 -0.00078 -0.00093 -0.00082 -0.00088 -0.00103 -0.00150 -0.00156 -0.00156 -0.00124 -0.00130 -0.00129 -0.00141 -0.00147 -0.00146 -0.00180 -0.00178 -0.00191 -0.00164 -0.00162 -0.00176 -0.00162 -0.00160 -0.00173 0.00086 0.00058 0.00082 0.00089 0.00061 0.00085 0.00081 0.00053 0.00077 -0.00025 0.00009 -0.00005 0.00028 -0.00028 0.00006 -0.00022 0.00074 -0.00054 0.00042 -0.00037 0.00059 0.00059 0.00019 0.00023 -0.00016 0.00092 0.00025 -0.00004 -0.00070 -0.00097 -0.00031 -0.00058 0.00007 -0.00011 0.00006 0.00000 -0.00014 -0.00014 -0.00001 -0.00005 -0.00021 -0.00007 -0.00010 0.00000 -0.00011 -0.00006 -0.00005 -0.00003 -0.00003 -0.00002 0.00000 -0.00007 -0.00012 -0.00008 -0.00020 -0.00015 -0.00032 -0.00008 -0.00008 0.00013 0.00016 -0.00012 -0.00009 -0.00029 0.00022 -0.00005 0.00004 -0.00009 -0.00026 0.00024 0.00014 -0.00023 0.00008 -0.00014 -0.00010 0.00013 0.00027 0.00013 -0.00028 0.00010 0.00004 0.00001 0.00000 0.00007 0.00008 0.00002 -0.00004 -0.00006 -0.00006 0.00007 0.00004 -0.00006 -0.00004 0.00002 -0.00004 0.00005 0.00023 -0.00026 0.00003 0.00003 -0.00016 0.00000 0.00000 -0.00002 0.00000 0.00001 -0.00001 -0.00175 -0.00209 -0.00196 -0.00168 -0.00202 -0.00189 -0.00138 -0.00172 -0.00159 -0.00069 -0.00073 -0.00084 -0.00091 -0.00095 -0.00106 -0.00096 -0.00100 -0.00111 -0.00189 -0.00185 -0.00187 -0.00169 -0.00166 -0.00167 -0.00197 -0.00193 -0.00195 -0.00395 -0.00393 -0.00398 -0.00383 -0.00381 -0.00386 -0.00369 -0.00366 -0.00372 0.00143 0.00118 0.00149 0.00162 0.00138 0.00169 0.00146 0.00122 0.00153 -0.00041 0.00025 -0.00034 0.00033 -0.00064 0.00002 -0.00018 0.00133 -0.00050 0.00101 -0.00029 0.00122 0.00100 0.00024 0.00029 -0.00047 0.00111 0.00052 -0.00039 -0.00098 -0.00135 -0.00077 -0.00061 -0.00003 2.95446 2.88389 2.89271 2.88530 2.92080 2.08717 2.08558 2.89962 2.89313 2.10126 2.07861 2.08065 2.07509 2.07990 2.08020 2.07972 2.07987 2.07697 2.08024 2.58890 2.06502 2.59176 2.06214 2.79396 2.06382 2.06451 1.95525 1.87212 1.92641 1.89834 1.91004 1.90045 2.05256 1.81800 1.85301 1.92103 1.91429 1.89800 1.87646 2.04405 1.93867 1.79024 1.88349 1.91863 1.90448 1.89556 1.90882 1.92274 1.91901 1.91300 1.90621 1.90565 1.90331 1.91605 1.91613 1.91635 1.90444 1.91272 1.90047 1.91833 1.91707 1.91068 1.90815 2.15333 2.22147 1.90519 2.18879 2.18696 1.90761 2.19998 2.17546 1.91329 2.19744 2.17237 0.98850 3.11940 -1.16142 3.07044 -1.08185 0.92052 -1.14467 0.98623 2.98860 0.86410 2.96043 -1.23567 -1.20235 0.89399 2.98107 3.00658 -1.18027 0.90681 0.97745 3.07274 -1.11654 3.09556 -1.09233 1.00158 -1.10736 0.98793 3.08185 -1.01468 1.08661 -3.10706 3.10895 -1.07294 1.01658 1.03600 3.13730 -1.05637 2.89280 -1.38831 0.83574 0.81569 2.81776 -1.24137 -1.27185 0.73023 2.95428 2.18444 -0.97869 0.01919 3.13924 -2.00625 1.11380 -2.07261 1.13791 -0.02315 -3.09582 1.97683 -1.09584 -0.00898 3.11595 -3.12796 -0.00303 0.01912 -3.10897 3.09188 -0.03621 -0.00651 3.12181 -3.13173 -0.00340 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000127 0.000025 0.009575 0.001685 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.592553e-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 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 2 4 5 6 3 11 12 7 8 13 14 15 16 17 18 19 20 21 22 9 23 10 24 10 25 26 1.5635 1.5261 1.5308 1.5269 1.5457 1.1045 1.1037 1.5345 1.531 1.112 1.1 1.1011 1.0981 1.1007 1.1008 1.1006 1.1006 1.0991 1.1009 1.3701 1.0928 1.3716 1.0913 1.4787 1.0922 1.0925 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 2 2 2 4 4 5 1 1 1 3 3 11 2 2 2 7 7 8 1 1 1 14 14 15 1 1 1 17 17 18 1 1 1 20 20 21 3 3 9 3 3 10 7 7 10 8 8 9 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 4 5 6 5 6 6 3 11 12 11 12 12 7 8 13 8 13 13 14 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 9 23 23 10 24 24 10 25 25 9 26 26 112.0203 107.2552 110.3816 108.7721 109.4539 108.875 117.6062 104.1615 106.175 110.0815 109.6668 108.7395 107.5263 117.1111 111.086 102.5786 107.9089 109.9142 109.1111 108.6238 109.3615 110.1624 109.9505 109.6065 109.2137 109.181 109.0507 109.784 109.7898 109.8023 109.1129 109.5881 108.8922 109.9143 109.839 109.4756 109.3261 123.3639 127.296 109.1577 125.4065 125.313 109.2979 126.0495 124.6459 109.6231 125.9033 124.4683 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 4 4 4 5 5 5 6 6 6 2 2 2 5 5 5 6 6 6 2 2 2 4 4 4 6 6 6 2 2 2 4 4 4 5 5 5 1 1 1 11 11 11 12 12 12 2 2 8 8 13 13 2 2 7 7 13 13 3 3 23 23 3 3 24 24 7 7 25 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 7 7 7 7 8 8 8 8 9 9 9 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 3 3 3 3 3 3 3 3 3 7 7 7 7 7 7 8 8 8 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 122.10300000000001 AuxInfo=1/0/N:4,5,6,9,10,7,8,2,3,1/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,10.4/rA:26N4CCCCCC3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s2;s1;s1;s1;s3;s3;s7;s8s9;s2;s2;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.521919 0.000000 2.474222 1.512998 0.000000 1.521862 2.485315 2.904895 0.000000 1.521922 2.485097 3.819232 2.485218 0.000000 1.521811 2.485333 2.904940 2.485152 2.485187 0.000000 3.834819 2.508276 1.507966 4.305716 4.992644 4.281583 0.000000 3.031161 2.508205 1.507768 2.637746 4.402818 3.658442 2.338161 0.000000 4.637219 3.425343 2.329137 4.707657 5.833616 5.230217 1.340434 2.271968 0.000000 4.255357 3.425406 2.329090 3.877362 5.533643 4.930514 2.271989 1.340464 1.439201 0.000000 2.126497 1.097282 2.169201 3.423424 2.677354 2.694442 2.779961 3.463784 3.939923 4.260489 0.000000 2.129100 1.098063 2.186307 2.711733 2.665727 3.425003 2.818918 2.741256 3.450968 3.412382 1.778154 0.000000 2.743015 2.189639 1.093687 3.278380 4.159230 2.553711 2.096768 2.147789 2.993758 3.015911 2.559963 3.112073 0.000000 2.167819 2.578930 2.989738 1.093173 2.922630 3.416799 4.154484 2.434980 4.328577 3.429736 3.617908 2.372377 3.666253 0.000000 2.113247 3.364576 3.974840 1.098557 2.466946 2.917986 5.380475 3.706990 5.789113 4.914659 4.177639 3.501357 4.276627 1.744717 0.000000 2.162969 3.039442 2.957830 1.091226 3.361397 2.500316 4.399469 2.494302 4.724656 3.773382 3.956523 3.484591 3.048074 1.880877 1.717946 0.000000 2.135874 2.687632 4.084545 3.427927 1.094067 2.709192 5.083803 4.973646 6.097486 6.041409 2.412535 2.980711 4.331508 3.863832 3.521610 4.208114 0.000000 2.142661 3.432205 4.609674 2.718391 1.094238 2.694470 5.905781 5.042440 6.708197 6.259642 3.668494 3.673613 4.807478 3.343268 2.273496 3.460510 1.794574 0.000000 2.136095 2.708802 4.098524 2.688440 1.094147 3.428072 5.120519 4.490185 5.802079 5.471451 3.033008 2.423230 4.678847 2.710328 2.645351 3.734687 1.798095 1.797880 0.000000 2.140893 2.626857 3.136696 3.425004 2.787603 1.094132 4.265901 4.237055 5.404528 5.390569 2.372810 3.632262 2.698494 4.233495 3.886926 3.536773 2.561536 3.150890 3.764837 0.000000 2.166278 2.840053 2.662535 2.640077 3.436298 1.092388 4.041559 3.223448 4.862840 4.470870 3.217044 3.819769 2.040777 3.552385 3.243559 2.215311 3.751715 3.636356 4.264110 1.805628 0.000000 2.129681 3.416898 3.941021 2.784434 2.603808 1.095141 5.356357 4.502358 6.250981 5.821751 3.624120 4.227521 3.594149 3.827704 2.801672 2.771367 2.910732 2.346783 3.616900 1.790265 1.772967 0.000000 4.374109 2.971168 2.305056 5.111387 5.371832 4.688942 1.079849 3.390220 2.153185 3.315595 2.830623 3.319582 2.645592 5.025827 6.146449 5.262275 5.242672 6.335200 5.546313 4.416972 4.556596 5.780947 0.000000 3.171964 3.150358 2.368973 2.306860 4.532387 3.704440 3.391433 1.075254 3.255653 2.057005 4.170566 3.394886 2.734924 2.221209 3.241008 1.863408 5.266611 4.960984 4.653481 4.500568 3.170511 4.343936 4.428669 0.000000 5.680346 4.400004 3.377372 5.751643 6.816144 6.279352 2.159202 3.296550 1.078003 2.231912 4.808618 4.322898 3.979076 5.297148 6.822116 5.776450 7.030533 7.725900 6.719255 6.389511 5.906598 7.313234 2.599996 4.219770 0.000000 5.117555 4.421805 3.375326 4.486693 6.368878 5.811944 3.293226 2.159516 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0.75319 0.77210 0.79601 0.80429 0.83084 0.85254 0.87939 0.90365 0.92630 0.92984 0.97934 0.98907 1.01564 1.02892 1.04441 1.07227 1.10117 1.11021 1.16542 1.17787 1.27880 1.32954 1.44293 22.24617 22.32781 22.37554 22.40148 22.40489 22.42243 22.50944 22.57568 22.64216 31.29507 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -14.29289 -10.11280 -10.10768 -10.10752 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0.38103 -0.40112 -0.33377 -0.16396 0.39023 -0.12388 0.01281 -0.67597 0.47235 0.51354 0.17396 0.31854 -0.00355 0.13008 -0.65839 0.29336 -0.22614 -0.08135 0.16997 -1.02391 1.17174 -0.68274 -0.16350 0.07610 -2.28505 -0.92882 -0.35677 0.17069 0.93738 -1.49123 -1.11744 -0.19881 1.84799 0.00783 1.62941 0.12585 2.01279 0.09282 1.38681 -1.15714 -0.78939 0.98843 0.74987 -0.32488 0.08107 -0.53197 -0.59440 -0.03003 -0.90342 -0.12264 0.41837 0.05402 0.32335 -0.19387 0.85477 0.41967 2.05480 0.34870 -0.52461 0.67978 1.88470 0.21315 2.29008 0.03032 -2.90898 0.58766 -1.13704 -0.09496 0.06224 0.04932 -0.02993 0.01437 -0.09237 0.03394 -0.00470 0.03338 -0.03901 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 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 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|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 1.15944 0.83082 0.83205 0.75358 1.00546 1.00033 0.99531 0.17099 0.15400 0.14975 1.17437 0.81406 0.73945 0.63966 0.77592 0.90690 0.93997 0.02869 0.24509 0.18794 1.17421 0.81405 0.73091 0.57408 0.89085 0.88574 0.91104 0.05243 -0.01037 0.18637 1.17428 0.81418 0.74011 0.71257 0.98581 0.70428 0.99204 0.23733 0.03668 0.22300 1.17429 0.81419 0.74149 0.70602 0.81499 0.97769 0.88546 0.10162 0.20598 0.14169 1.17427 0.81419 0.73921 0.71076 0.97479 0.96892 0.74067 0.19475 0.21240 0.05311 1.17438 0.81409 0.75322 0.51338 0.86731 0.95483 0.79021 0.03954 0.19103 0.20455 1.17433 0.81407 0.74941 0.48392 0.93068 0.89654 0.80647 0.01184 0.07927 0.22676 1.17442 0.81410 0.76608 0.48753 0.95413 0.90859 0.76044 0.14465 -0.01073 0.21451 1.17443 0.81402 0.76224 0.54141 0.92845 0.93788 0.75304 0.07473 0.11774 0.20055 0.51491 0.19508 0.51155 0.18047 0.51114 0.20035 0.50736 0.17904 0.51374 0.20206 0.51374 0.21942 0.51005 0.21920 0.50960 0.22187 0.50948 0.21442 0.51006 0.20787 0.51138 0.21111 0.50972 0.22219 0.51544 0.20898 0.52309 0.23009 0.51686 0.20390 0.51811 0.20383 6.6278 0.0161 0.0520 6.6280 -32.7454 -50.6742 -55.4729 0.4978 0.8981 -0.0690 13.5521 -4.3767 -9.1754 0.4978 0.8981 -0.0690 7.7073 0.8563 1.0797 -4.5841 -0.6739 -10.0230 10.0106 0.9110 0.6150 0.1400 -1205.9725 -340.7352 -226.1239 6.9774 18.3255 3.9548 -0.9610 -2.1723 3.3602 -273.9042 -278.5696 -105.8888 -1.7248 0.6137 2.3110 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 0 122.10300000000001 AuxInfo=1/0/N:4,5,6,9,10,7,8,2,3,1/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,10.4/rA:26N4CCCCCC3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s2;s1;s1;s1;s3;s3;s7;s8s9;s2;s2;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.563492 0.000000 2.659588 1.545693 0.000000 1.526057 2.561743 3.144108 0.000000 1.530759 2.491503 3.934715 2.485067 0.000000 1.526906 2.537481 3.194342 2.492468 2.487355 0.000000 3.931264 2.484450 1.534524 4.603349 4.954852 4.415767 0.000000 3.450274 2.624894 1.531016 3.244932 4.719345 4.215446 2.392083 0.000000 4.883866 3.472626 2.371360 5.232125 5.919674 5.535972 1.370052 2.330237 0.000000 4.653088 3.535270 2.367188 4.558335 5.799817 5.437022 2.324333 1.371603 1.478673 0.000000 2.123530 1.104490 2.186645 3.459213 2.653604 2.665283 2.613614 3.534216 3.828524 4.260448 0.000000 2.150344 1.103666 2.180712 2.809741 2.606669 3.456137 2.826763 2.768036 3.504245 3.475707 1.794775 0.000000 2.862713 2.205089 1.111988 3.358511 4.282890 2.838944 2.154232 2.177221 3.061350 3.067832 2.620151 3.105510 0.000000 2.153575 2.709063 3.299994 1.099951 2.784200 3.442901 4.610401 3.074045 5.021910 4.233488 3.710546 2.517081 3.819521 0.000000 2.148133 3.498011 4.198621 1.101087 2.629746 2.776533 5.662635 4.316775 6.331509 5.637342 4.255258 3.731017 4.292332 1.804772 0.000000 2.155425 2.883788 2.905357 1.098119 3.437470 2.657793 4.431840 2.805408 4.967124 4.169157 3.818030 3.323177 2.882818 1.800009 1.797143 0.000000 2.159541 2.670841 4.165102 3.442708 1.100659 2.741775 4.921592 5.205708 6.018257 6.164592 2.360888 2.870755 4.484196 3.758267 3.664573 4.280974 0.000000 2.159232 3.458317 4.787842 2.731689 1.100811 2.685988 5.928878 5.494246 6.897978 6.672001 3.635633 3.645765 4.978980 3.195198 2.411238 3.683712 1.800956 0.000000 2.157365 2.735587 4.173126 2.687637 1.100555 3.442933 5.099494 4.706719 5.876355 5.671163 3.069023 2.382378 4.754488 2.531961 2.901990 3.730313 1.800810 1.801072 0.000000 2.154849 2.742955 3.510120 3.447069 2.707382 1.100633 4.422646 4.788456 5.687700 5.866527 2.403338 3.690269 3.162461 4.279136 3.755008 3.686722 2.498179 3.009391 3.727257 0.000000 2.159788 2.787660 2.864718 2.736268 3.447432 1.099085 4.125200 3.794604 5.166602 5.005111 3.049846 3.800915 2.188199 3.699146 3.175299 2.439026 3.741304 3.700388 4.285990 1.800960 0.000000 2.152168 3.489715 4.201276 2.703235 2.710352 1.100851 5.492080 5.049272 6.565883 6.340950 3.660475 4.276470 3.825612 3.738573 2.530209 2.943032 3.101103 2.440442 3.699114 1.801574 1.796290 0.000000 4.305948 2.875698 2.322383 5.252726 5.159912 4.598452 1.092804 3.448067 2.210354 3.388892 2.553389 3.305172 2.690372 5.356261 6.249530 5.172173 4.890786 6.144515 5.404848 4.337785 4.401469 5.698520 0.000000 3.501645 3.142951 2.339026 2.820906 4.783691 4.274377 3.454475 1.091318 3.384612 2.191521 4.173879 3.255321 2.738205 2.627204 3.784808 2.221574 5.464426 5.390792 4.746790 5.051662 3.836701 4.916490 4.481237 0.000000 5.915496 4.448024 3.433163 6.305328 6.868211 6.554484 2.197955 3.369359 1.092169 2.283753 4.669032 4.396098 4.060375 6.043413 7.405127 6.055053 6.883389 7.881033 6.777135 6.619166 6.189594 7.604418 2.674978 4.383122 0.000000 5.565209 4.539824 3.428834 5.258698 6.680239 6.402061 3.363574 2.198281 2.282253 1.092531 5.314306 4.356734 4.069743 4.809711 6.292197 4.824677 7.120005 7.517553 6.450719 6.901716 5.941764 7.246802 4.391890 2.643304 2.717895 0.000000 2.7792342 0.7469384 0.6914834 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= 132 132 132 132 132 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 4278 NPrTT= 21168 LenC2= 4144 LenP2D= 14656. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 2.72D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 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= 132 132 132 132 132 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -406.227195810188 -406.276300514614 -0.049104704427 -406.411968651625 -0.135668137011 -406.418883030263 -0.006914378637 -406.421700027648 -0.002816997386 -406.422382362959 -0.000682335310 -406.422395642734 -0.000013279776 -406.422397711181 -0.000002068447 -406.422577815138 -0.000180103958 -406.422578217135 -0.000000401997 -406.422578091697 0.000000125438 -406.422578285913 -0.000000194216 -406.422578289003 -0.000000003090 -406.422578289191 -0.000000000187 -406.422578289278 -0.000000000087 -406.422578289272 0.000000000006 -406.422578289 16 4.050117930983e+02 -2.056926672664e+03 6.818775824233e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=39779741. IVT= 72458 IEndB= 72458 NGot= 939524096 MDV= 900920608 LenX= 900920608 LenY= 900902743 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.60757369e+00 6.33396301e-03 2.04653649e-02 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 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.003386754 -0.003565329 0.002462589 0.001603849 0.009905314 0.002423446 -0.009454302 -0.004744988 -0.001572823 0.041775705 -0.011843478 -0.004499281 -0.002834948 0.001266369 0.002244558 0.009774511 -0.002051261 -0.000827636 0.011859015 0.023699790 -0.001648252 -0.003624983 -0.019223496 0.015014625 -0.027872175 0.000803159 -0.011781851 -0.025288234 -0.008517048 -0.003889725 0.002629603 0.004754114 0.000257298 -0.003677931 -0.002109315 -0.001781818 0.005205755 0.002940103 0.007571511 -0.008025986 0.000105478 0.004853969 0.007526519 -0.000630159 -0.002063229 -0.009265007 0.000462067 -0.003500187 0.001893122 0.004363026 -0.001684628 0.003647428 -0.001430906 -0.000078286 0.000461707 -0.000621163 -0.004399494 -0.000137965 0.003930070 0.001776035 -0.002902780 0.000798305 0.001119334 0.004132728 -0.000837506 0.001732433 0.003095990 0.009098884 0.000026676 0.009406717 -0.001197705 0.003249351 -0.009149576 0.003555935 -0.002303807 -0.004165516 -0.008910260 -0.002700808 0.041775705 0.008864433 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -406.452089627997 -406.452265507116 -0.000175879120 -406.452265347295 0.000000159822 -406.452265876984 -0.000000529689 -406.452373158777 -0.000107281793 -406.452373301724 -0.000000142947 -406.452373273032 0.000000028691 -406.452373331581 -0.000000058549 -406.452373337254 -0.000000005673 -406.452373337330 -0.000000000076 -406.452373337340 -0.000000000010 -406.452373337 11 4.042498787070e+02 -2.021981626620e+03 6.649517509839e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=39779741. IVT= 72458 IEndB= 72458 NGot= 939524096 MDV= 900920608 LenX= 900920608 LenY= 900902743 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 O O O O O O O O O O O O O O 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 -14.293197 -10.115586 -10.108595 -10.108191 -10.105693 -10.066565 -10.029092 -10.028275 -10.027501 -10.026270 -1.091673 -0.920062 -0.848159 -0.843372 -0.841485 -0.767186 -0.764172 -0.715843 -0.639926 -0.637540 -0.635094 -0.612586 -0.603690 -0.586859 -0.559764 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22.050149 15.957960 15.955951 15.955987 15.955949 15.957365 15.955819 15.955792 15.956386 15.956286 1.788182 1.425159 1.462627 1.427489 1.441812 1.543312 1.600766 1.497354 1.168269 1.305380 1.221577 1.291533 1.277731 1.031292 1.056581 1.066433 1.188651 1.245090 1.182918 1.151656 1.201462 1.236136 1.285118 1.430328 1.345510 1.326792 1.085658 1.182479 1.384357 1.628239 1.509813 1.617286 1.685875 1.459875 1.814585 1.219477 1.200749 1.070881 1.197014 1.217916 1.150350 1.247802 1.265804 1.320909 1.201090 1.238570 1.205910 1.355460 1.447268 1.447568 1.664565 1.566383 1.335947 1.401721 1.190203 1.265794 1.508647 1.552158 1.570196 1.149394 1.478389 1.781322 1.516306 1.386658 1.063069 1.448527 1.611890 1.344776 1.769468 1.588725 1.493593 1.687746 1.686327 1.587867 1.665342 1.789027 2.439549 1.967286 1.781069 2.404246 2.287863 1.801534 2.126375 2.247117 2.984606 2.378848 2.854391 2.662971 2.821831 2.941196 3.062216 2.819886 2.903206 2.973739 2.872891 2.894737 2.764082 2.771876 2.737454 2.634661 2.603380 2.653880 2.651822 2.669459 2.626914 2.648577 2.580000 2.633521 2.812397 2.776336 2.870643 4.372556 57.402719 57.385763 57.395174 57.404591 57.397932 57.401349 57.402705 57.385020 57.388938 80.069043 4.042498787070D+02 PT1097.900S 2017-08-22T08:06:22.000+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 N C C C C C C C C C H H H H H H H H H H H H H H H H -0.051719 -0.452066 -0.209303 -0.620265 -0.563414 -0.583077 -0.302529 -0.173288 -0.213735 -0.304492 0.290010 0.307982 0.288512 0.313597 0.284201 0.266842 0.270750 0.268525 0.276100 0.282078 0.277515 0.268084 0.275572 0.246821 0.279242 0.278056 1.00000 -10.06656 -10.02909 -10.02827 -10.02750 -10.02627 -1.09167 -0.92006 -0.84816 -0.84337 -0.84148 -0.76719 -0.76417 -0.71584 -0.63993 -0.63754 -0.63509 -0.61259 -0.60369 -0.58686 -0.55976 -0.55383 -0.53188 -0.52357 -0.52213 -0.52104 -0.52070 -0.50256 -0.47592 -0.46158 -0.44534 -0.44316 -0.39839 -0.32107 -0.18834 -0.14560 -0.10261 -0.09264 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -14.29320 -10.11559 -10.10859 -10.10819 -10.10569 -10.06656 -10.02909 -10.02827 -10.02750 -10.02627 -1.09167 -0.92006 -0.84816 -0.84337 -0.84148 -0.76719 -0.76417 -0.71584 -0.63993 -0.63754 -0.63509 -0.61259 -0.60369 -0.58686 -0.55976 -0.55383 -0.53188 -0.52357 -0.52213 -0.52104 -0.52070 -0.50256 -0.47592 -0.46158 -0.44534 -0.44316 -0.39839 -0.32107 -0.18834 -0.14560 -0.10261 -0.09264 -0.09180 -0.08688 -0.07338 -0.05502 -0.03966 -0.03338 -0.02616 -0.02002 -0.01207 -0.00956 -0.00714 0.00642 0.02230 0.02632 0.03071 0.03707 0.05514 0.05874 0.06635 0.07711 0.08187 0.10713 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-0.05191 -1.51871 1.25283 -1.22011 -1.18229 1.49484 0.16448 -1.57643 1.17328 -2.93987 1.07394 -0.58469 -0.08688 0.04757 0.04165 -0.01027 -0.01760 -0.03573 0.01638 -0.00226 0.04875 -0.02354 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 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 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|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 1.15949 0.83082 0.83122 0.77432 0.99772 0.99254 0.98937 0.20537 0.16600 0.16280 1.17445 0.81405 0.73864 0.65451 0.74304 0.91224 0.93474 -0.00043 0.20543 0.17278 1.17430 0.81408 0.72930 0.60382 0.86117 0.88114 0.90032 0.05586 0.00644 0.19545 1.17429 0.81423 0.73886 0.71213 0.98658 0.69859 0.98849 0.20419 0.02930 0.21317 1.17431 0.81420 0.73900 0.70792 0.85472 0.96399 0.84911 0.13054 0.19294 0.12082 1.17429 0.81423 0.73822 0.70806 0.96049 0.95049 0.76202 0.19140 0.18606 0.06697 1.17444 0.81413 0.75307 0.52985 0.86555 0.92585 0.78798 0.04333 0.16939 0.20782 1.17442 0.81418 0.75238 0.51040 0.90552 0.89101 0.79319 0.03274 0.12611 0.21853 1.17449 0.81416 0.76543 0.51995 0.93630 0.89241 0.75349 0.12250 0.01981 0.21605 1.17450 0.81412 0.76390 0.54511 0.91821 0.91263 0.74835 0.08431 0.07997 0.20902 0.51229 0.21493 0.50868 0.20691 0.50259 0.23998 0.50682 0.21578 0.50727 0.22692 0.50960 0.22030 0.50698 0.22350 0.50667 0.22740 0.50672 0.22023 0.50725 0.22332 0.50845 0.22030 0.50657 0.22682 0.51026 0.22455 0.51492 0.24021 0.50981 0.21832 0.51051 0.21993 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 N C C C C C C C C C H H H H H H H H H H H H H H H H -0.109647 -0.349465 -0.221882 -0.559830 -0.547556 -0.552237 -0.271414 -0.218470 -0.214591 -0.250107 0.272782 0.284415 0.257432 0.277396 0.265808 0.270097 0.269519 0.265930 0.273052 0.269428 0.271255 0.266607 0.265185 0.244868 0.271872 0.269554 1.00000 2.73304740e+00 2.40050721e-03 -1.34464329e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.9467 0.0061 -0.0342 6.9468 -29.8092 -50.7958 -56.2056 -0.1119 1.8152 0.2750 15.7943 -5.1923 -10.6020 -0.1119 1.8152 0.2750 15.0397 3.2975 -0.1938 -1.0444 -0.1188 -12.1708 13.2653 2.0653 -0.6255 -0.7883 -1337.5474 -353.1408 -232.1715 1.8600 27.2220 3.3707 0.3141 -14.8443 3.6181 -300.8111 -309.5382 -110.8000 -0.9095 -0.1486 4.4603 0 -406.4523733 9.711E-9 3.349E-5 11.7426883,-3.860324,-7.8823644,-0.0832282,1.3495508,0.2044778 C01 [X(C9H16N1)] 2.4452292 0.0479675 -0.0345319 @ -0.000014148 0.000045711 -0.000013459 -0.000027291 -0.000014347 0.000003681 0.000015090 -0.000077109 0.000066958 -0.000001727 0.000003820 0.000037872 -0.000000705 -0.000007750 -0.000031606 -0.000026838 -0.000039406 -0.000047312 -0.000003401 -0.000031393 0.000020833 -0.000045816 0.000044903 -0.000122324 0.000087285 -0.000046880 -0.000051203 0.000060100 0.000050885 0.000099618 -0.000011426 -0.000004658 0.000031419 0.000022184 0.000004316 0.000005155 0.000009136 0.000046135 -0.000038934 -0.000000143 -0.000011189 0.000004889 -0.000025634 0.000028514 0.000010104 0.000015896 -0.000003910 -0.000000702 0.000005856 -0.000021543 -0.000006804 -0.000005604 0.000008766 -0.000005794 0.000012974 -0.000002060 0.000014692 0.000008464 -0.000008855 0.000001867 -0.000005080 0.000014488 0.000009800 -0.000028982 0.000000070 0.000002174 -0.000036410 -0.000024309 -0.000016622 -0.000040691 0.000040897 0.000015537 0.000023147 -0.000019186 0.000002461 0.000013764 0.000024091 0.000007698 122.10300000000001 AuxInfo=1/0/N:4,5,6,9,10,7,8,2,3,1/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,10.4/rA:26N4CCCCCC3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s2;s1;s1;s1;s3;s3;s7;s8s9;s2;s2;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000114594 EM64L-G09RevD.01 22-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C9H16N)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 122.10300000000001 1 1 AuxInfo=1/0/N:4,5,6,9,10,7,8,2,3,1/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,10.4/rA:26N4CCCCCC3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s2;s1;s1;s1;s3;s3;s7;s8s9;s2;s2;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3778.inp" -scrdir="/scratch/" chk=000114594-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000114594 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 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000139 0.000038 0.013971 0.003860 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.925635e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 546.3275898949 132 304 132 38 38 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 26 26 26 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 0 122.10300000000001 AuxInfo=1/0/N:4,5,6,9,10,7,8,2,3,1/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,10.4/rA:26N4CCCCCC3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s2;s1;s1;s1;s3;s3;s7;s8s9;s2;s2;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.563492 0.000000 2.659588 1.545693 0.000000 1.526056 2.561743 3.144108 0.000000 1.530760 2.491503 3.934715 2.485067 0.000000 1.526906 2.537480 3.194341 2.492467 2.487356 0.000000 3.931264 2.484451 1.534525 4.603349 4.954853 4.415767 0.000000 3.450274 2.624895 1.531016 3.244932 4.719345 4.215446 2.392084 0.000000 4.883867 3.472627 2.371360 5.232125 5.919675 5.535972 1.370052 2.330237 0.000000 4.653088 3.535271 2.367188 4.558336 5.799818 5.437022 2.324333 1.371603 1.478673 0.000000 2.123530 1.104489 2.186645 3.459213 2.653604 2.665283 2.613615 3.534216 3.828524 4.260448 0.000000 2.150344 1.103667 2.180712 2.809741 2.606669 3.456136 2.826763 2.768036 3.504245 3.475707 1.794774 0.000000 2.862713 2.205089 1.111988 3.358511 4.282890 2.838944 2.154232 2.177222 3.061351 3.067833 2.620151 3.105510 0.000000 2.153576 2.709063 3.299994 1.099951 2.784200 3.442901 4.610402 3.074045 5.021911 4.233488 3.710546 2.517081 3.819521 0.000000 2.148133 3.498012 4.198622 1.101088 2.629746 2.776533 5.662636 4.316775 6.331509 5.637343 4.255259 3.731018 4.292333 1.804772 0.000000 2.155425 2.883788 2.905357 1.098120 3.437471 2.657793 4.431841 2.805408 4.967124 4.169157 3.818030 3.323177 2.882819 1.800009 1.797143 0.000000 2.159541 2.670841 4.165103 3.442708 1.100659 2.741775 4.921593 5.205708 6.018258 6.164593 2.360888 2.870756 4.484196 3.758267 3.664573 4.280974 0.000000 2.159232 3.458316 4.787841 2.731688 1.100810 2.685987 5.928878 5.494246 6.897978 6.672000 3.635633 3.645765 4.978980 3.195197 2.411238 3.683712 1.800955 0.000000 2.157365 2.735587 4.173126 2.687637 1.100555 3.442933 5.099495 4.706720 5.876355 5.671163 3.069024 2.382378 4.754488 2.531962 2.901991 3.730313 1.800810 1.801072 0.000000 2.154848 2.742955 3.510119 3.447068 2.707382 1.100633 4.422647 4.788456 5.687700 5.866528 2.403339 3.690269 3.162460 4.279136 3.755008 3.686722 2.498180 3.009390 3.727257 0.000000 2.159788 2.787659 2.864717 2.736267 3.447433 1.099086 4.125200 3.794603 5.166602 5.005110 3.049846 3.800914 2.188198 3.699145 3.175299 2.439026 3.741305 3.700389 4.285990 1.800960 0.000000 2.152168 3.489714 4.201276 2.703235 2.710352 1.100851 5.492081 5.049272 6.565884 6.340950 3.660476 4.276470 3.825612 3.738573 2.530208 2.943032 3.101103 2.440441 3.699114 1.801574 1.796290 0.000000 4.305948 2.875698 2.322383 5.252726 5.159912 4.598452 1.092803 3.448067 2.210354 3.388891 2.553389 3.305171 2.690373 5.356261 6.249531 5.172173 4.890787 6.144515 5.404848 4.337786 4.401469 5.698521 0.000000 3.501646 3.142951 2.339026 2.820906 4.783692 4.274377 3.454476 1.091317 3.384613 2.191520 4.173879 3.255321 2.738205 2.627204 3.784808 2.221574 5.464427 5.390792 4.746790 5.051661 3.836701 4.916490 4.481237 0.000000 5.915497 4.448024 3.433163 6.305328 6.868211 6.554484 2.197955 3.369360 1.092170 2.283754 4.669032 4.396098 4.060376 6.043414 7.405128 6.055054 6.883390 7.881033 6.777135 6.619167 6.189594 7.604418 2.674977 4.383123 0.000000 5.565210 4.539825 3.428834 5.258699 6.680240 6.402061 3.363575 2.198282 2.282253 1.092531 5.314306 4.356734 4.069743 4.809712 6.292198 4.824678 7.120006 7.517552 6.450720 6.901716 5.941764 7.246802 4.391889 2.643304 2.717896 0.000000 C9H16N(1+) 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 0 122.10300000000001 AuxInfo=1/0/N:4,5,6,9,10,7,8,2,3,1/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,10.4/rA:26N4CCCCCC3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s2;s1;s1;s1;s3;s3;s7;s8s9;s2;s2;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 2.7792339 0.7469382 0.6914833 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= 4278 NPrTT= 21168 LenC2= 4144 LenP2D= 14656. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 2.72D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 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= 132 132 132 132 132 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -406.269931682851 -406.308080603839 -0.038148920988 -406.439735026875 -0.131654423036 -406.448236185323 -0.008501158448 -406.451118626462 -0.002882441139 -406.452248763491 -0.001130137029 -406.452265510223 -0.000016746732 -406.452267711363 -0.000002201140 -406.452370234354 -0.000102522991 -406.452370347402 -0.000000113048 -406.452370344800 0.000000002601 -406.452370432368 -0.000000087567 -406.452370437834 -0.000000005467 -406.452370437894 -0.000000000060 -406.452370437947 -0.000000000053 -406.452370437949 -0.000000000001 -406.452370438 16 4.042498846146e+02 -2.021981573811e+03 6.649517288637e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=39779965. IVT= 72682 IEndB= 72682 NGot= 939524096 MDV= 900920384 LenX= 900920384 LenY= 900902519 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= 8778 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 939523700 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=39714849. 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 4.41D-15 1.23D-09 XBig12= 1.50D+02 7.90D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 4.41D-15 1.23D-09 XBig12= 3.69D+01 1.88D+00. 78 vectors produced by pass 2 Test12= 4.41D-15 1.23D-09 XBig12= 1.37D-01 7.17D-02. 78 vectors produced by pass 3 Test12= 4.41D-15 1.23D-09 XBig12= 1.53D-05 5.40D-04. 30 vectors produced by pass 4 Test12= 4.41D-15 1.23D-09 XBig12= 8.20D-10 3.10D-06. 3 vectors produced by pass 5 Test12= 4.41D-15 1.23D-09 XBig12= 4.32D-14 3.58D-08. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 345 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 95.33 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 121.827 0.613 93.729 -6.737 -0.550 70.449 196.850 2.408 171.637 -20.857 -2.231 115.956 (Enter /mnt/data/applications/G09/g09/l716.exe) PT884.400S 2017-08-22T08:10:13.000+02:00 -14.29320 -10.11559 -10.10860 -10.10819 -10.10569 -10.06656 -10.02909 -10.02827 -10.02750 -10.02627 -1.09167 -0.92006 -0.84816 -0.84337 -0.84149 -0.76719 -0.76417 -0.71584 -0.63993 -0.63754 -0.63509 -0.61259 -0.60369 -0.58686 -0.55977 -0.55383 -0.53188 -0.52357 -0.52214 -0.52104 -0.52070 -0.50256 -0.47592 -0.46158 -0.44534 -0.44316 -0.39839 -0.32107 -0.18834 -0.14560 -0.10261 -0.09264 -0.09180 -0.08688 -0.07338 -0.05502 -0.03966 -0.03338 -0.02616 -0.02002 -0.01207 -0.00956 -0.00714 0.00642 0.02230 0.02631 0.03071 0.03707 0.05514 0.05874 0.06635 0.07711 0.08187 0.10713 0.12166 0.13156 0.13284 0.14109 0.15469 0.16104 0.16614 0.17107 0.18399 0.19817 0.20461 0.20760 0.22158 0.23788 0.25964 0.26944 0.27516 0.28057 0.29336 0.30651 0.31843 0.32736 0.34169 0.35916 0.39828 0.47445 0.48101 0.48706 0.50956 0.51995 0.56355 0.60182 0.63431 0.71464 0.72828 0.75156 0.75451 0.78219 0.79032 0.82126 0.84686 0.87105 0.89372 0.90311 0.92664 0.96405 0.97739 0.99933 1.03235 1.04260 1.06584 1.07503 1.09308 1.13668 1.15458 1.25906 1.28738 1.39083 22.23903 22.31914 22.36280 22.40052 22.40514 22.41024 22.49990 22.54988 22.60398 31.28567 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 N C C C C C C C C C H H H H H H H H H H H H H H H H -0.109644 -0.349433 -0.221887 -0.559857 -0.547555 -0.552265 -0.271406 -0.218474 -0.214598 -0.250110 0.272774 0.284407 0.257435 0.277403 0.265811 0.270105 0.269519 0.265932 0.273050 0.269434 0.271263 0.266614 0.265180 0.244872 0.271874 0.269554 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 N C C C C C C C C C -0.109644 0.207748 0.035547 0.253463 0.260946 0.255046 -0.006226 0.026399 0.057276 0.019444 1.00000 -2.44408167e+00 -5.76468288e-02 -7.75241296e-02 1.21826848e+02 6.13016977e-01 9.37288787e+01 -6.73714294e+00 -5.49895515e-01 7.04492357e+01 -13.0839 -0.0010 0.0003 0.0006 8.8215 14.2525 37.7305 83.2883 140.0731 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 37.1786 83.2442 140.0379 187.9652 213.9225 251.7406 266.3755 278.2307 315.9558 348.4959 409.5514 427.4076 486.4209 533.1260 569.6411 709.7736 712.0106 736.0613 784.6163 802.3334 844.6853 862.6957 916.6990 941.7655 945.7053 961.4035 964.8044 1013.5805 1023.1998 1044.5742 1068.8989 1098.2013 1101.4866 1106.9953 1130.8801 1174.2522 1180.9317 1223.4838 1242.9964 1257.3587 1284.7636 1322.9663 1358.1028 1375.9122 1421.3335 1423.1485 1439.3447 1452.3385 1461.6521 1466.4123 1466.9639 1482.2028 1486.2598 1499.0636 1521.4767 1592.3625 2973.8294 3019.8012 3024.0525 3027.8374 3032.2405 3096.9990 3140.5393 3141.1519 3144.5210 3147.0135 3151.9887 3162.0377 3173.7142 3182.0275 3200.3755 3214.8683 2.9076 2.9000 2.0877 1.5260 2.1492 1.6106 1.5374 1.0761 3.0325 2.1147 2.4601 2.1691 2.5729 2.6779 2.4321 1.3953 1.7558 2.1859 3.4349 3.9555 3.2591 2.7302 2.8902 2.6243 1.2867 1.4169 1.8334 2.3871 1.4641 1.1975 1.6518 1.2805 1.1602 1.3762 1.4200 1.6703 1.3865 1.9555 1.8263 1.7930 1.4429 1.3285 1.4238 1.6255 1.1436 1.1467 1.0930 1.0477 1.1336 1.0476 1.0493 1.0511 1.0545 1.0546 6.8289 5.4172 1.0802 1.0570 1.0331 1.0325 1.0338 1.1079 1.1056 1.1056 1.1051 1.1052 1.1051 1.1050 1.0875 1.0904 1.1028 1.1103 0.0024 0.0118 0.0241 0.0318 0.0579 0.0601 0.0643 0.0491 0.1784 0.1513 0.2431 0.2335 0.3587 0.4484 0.4650 0.4142 0.5244 0.6978 1.2459 1.5003 1.3700 1.1972 1.4310 1.3714 0.6780 0.7716 1.0055 1.4449 0.9031 0.7699 1.1119 0.9099 0.8293 0.9936 1.0700 1.3570 1.1392 1.7246 1.6625 1.6701 1.4033 1.3700 1.5473 1.8130 1.3612 1.3684 1.3342 1.3020 1.4269 1.3272 1.3304 1.3605 1.3724 1.3963 9.3138 8.0930 5.6285 5.6790 5.5663 5.5773 5.6001 6.2611 6.4250 6.4271 6.4380 6.4491 6.4686 6.5096 6.4538 6.5051 6.6549 6.7611 0.1745 0.8059 0.9941 0.3500 1.7218 1.0730 0.8169 0.4960 1.7645 0.4287 0.3439 0.3925 0.1287 1.9333 3.2124 37.4176 15.8765 66.5676 16.5494 9.6299 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