Gaussian 09 GINC-KIMIK2032 CBGUSER 000244005 EM64L-G09RevD.01 19-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 136.1064 0 1 AuxInfo=1/0/N:9,5,6,11,10,8,7,4,3,2,1/E:(2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3/rA:25OCC3C3CCC3C3CC3C3HHHHHHHHHHHHHH/rB:s1;s2;s3;s2;s2;s3;s4;s4;s7;s8s10;s5;s5;s5;s6;s6;s6;s7;s8;s9;s9;s9;s1;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32376.inp" -scrdir="/scratch/" chk=000244005.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000244005 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 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 2 2 3 3 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 11 2 23 3 5 6 4 7 8 9 12 13 14 15 16 17 10 18 11 19 20 21 22 11 24 25 1.4522 0.9753 1.5277 1.5293 1.5355 1.4096 1.4054 1.4099 1.4946 1.0974 1.0941 1.0972 1.0988 1.094 1.0945 1.3946 1.0904 1.3922 1.0888 1.098 1.1053 1.0984 1.3986 1.0872 1.0886 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 1 1 1 3 3 5 2 2 4 3 3 8 2 2 2 12 12 13 2 2 2 15 15 16 3 3 10 4 4 11 4 4 4 20 20 21 7 7 11 8 8 10 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 23 3 5 6 5 6 6 4 7 7 8 9 9 12 13 14 13 14 14 15 16 17 16 17 17 10 18 18 11 19 19 20 21 22 21 22 22 11 24 24 10 25 25 110.8056 110.2872 103.771 105.6935 111.1116 113.776 111.5842 122.5364 118.8066 118.618 119.4565 123.9545 116.5857 110.6775 111.4737 111.2995 108.5571 106.8499 107.8078 109.6679 112.3444 112.1044 107.2735 107.0341 108.1643 121.5599 120.0797 118.3595 121.0812 119.2957 119.6222 111.5072 113.3458 111.0294 106.3453 107.3894 106.8818 119.6509 120.1514 120.1976 119.6069 120.2235 120.1689 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 23 23 23 1 1 5 5 6 6 1 1 1 3 3 3 6 6 6 1 1 1 3 3 3 5 5 5 2 2 7 7 2 2 4 4 3 3 9 9 3 3 3 8 8 8 3 3 18 18 4 4 19 19 7 7 24 24 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 7 7 7 7 8 8 8 8 10 10 10 10 2 2 2 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 4 4 4 4 7 7 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 3 5 6 4 7 4 7 4 7 12 13 14 12 13 14 12 13 14 15 16 17 15 16 17 15 16 17 8 9 8 9 10 18 10 18 11 19 11 19 20 21 22 20 21 22 11 24 11 24 10 25 10 25 8 25 8 25 53.5312 172.6072 -69.8584 39.847 -142.4572 -74.6577 103.0381 158.4005 -23.9038 52.9092 173.8402 -65.7555 171.4185 -67.6506 52.7537 -60.4475 60.4834 -179.1123 -46.5873 -165.7861 72.1591 -167.7408 73.0604 -48.9944 65.5641 -53.6347 -175.6895 179.5853 0.2778 1.8854 -177.4221 -179.4195 0.227 -1.6324 178.0142 -0.927 179.4043 178.4307 -1.238 -123.578 -3.6084 116.7095 57.0963 177.0658 -62.6163 0.3668 -179.7426 -179.2856 0.605 -0.3551 179.9507 179.3125 -0.3816 0.6396 -179.666 -179.2509 0.4434 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 135 150 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 25 25 25 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= 4465 NPrTT= 22428 LenC2= 4340 LenP2D= 15393. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 6.22D-04 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00169 0.00261 0.00368 0.00864 0.00957 0.01529 0.01852 0.02069 0.02077 0.02121 0.02140 0.02168 0.02211 0.03277 0.04708 0.05311 0.05571 0.05721 0.05781 0.07135 0.07373 0.07450 0.07815 0.14337 0.15295 0.15751 0.15988 0.16000 0.16000 0.16000 0.16017 0.16023 0.16036 0.16056 0.16183 0.16303 0.16515 0.18105 0.18954 0.21989 0.22691 0.24549 0.25680 0.29039 0.29557 0.30635 0.33053 0.33275 0.33415 0.33805 0.33948 0.33971 0.34023 0.34246 0.34359 0.34372 0.34691 0.34873 0.34995 0.35065 0.35241 0.39057 0.41877 0.43665 0.45705 0.45945 0.48639 0.50805 0.52822 RFO step: Lambda=-1.88792439D-08. 1 2 0.00083872 0.00000071 0.00000069 0.00000008 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 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 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 2.83405 1.87480 2.92943 2.91784 2.92410 2.71437 2.68606 2.68366 2.88063 2.08674 2.08600 2.07917 2.08464 2.08766 2.09018 2.66669 2.06663 2.66560 2.07379 2.08767 2.07878 2.09382 2.66506 2.07067 2.07079 1.88102 1.92325 1.82245 1.86463 1.95348 1.98687 1.90393 2.13410 2.08464 2.06441 2.06878 2.16885 2.04546 1.91059 1.92156 1.94775 1.90192 1.88721 1.89395 1.88338 1.95951 1.95361 1.88642 1.88695 1.89156 2.13463 2.08574 2.06281 2.13652 2.06354 2.08312 1.92520 1.95198 1.93172 1.90391 1.86432 1.88410 2.08394 2.09435 2.10489 2.07801 2.09897 2.10620 0.99783 3.09845 -1.16883 0.87037 -2.28005 -1.14943 1.98334 2.96465 -0.18577 1.01097 3.10136 -1.07754 3.09124 -1.10156 1.00272 -0.97724 1.11314 -3.06576 -0.90217 -2.97919 1.17199 -3.02922 1.17695 -0.95506 1.05842 -1.01859 3.13258 -3.13825 0.01903 0.01207 -3.11383 -3.13485 0.00623 -0.00173 3.13935 -0.01471 3.13048 3.11231 -0.02569 -2.63456 -0.51233 1.58921 0.52253 2.64476 -1.53689 -0.00669 3.13941 3.13541 -0.00167 0.00637 -3.13900 -3.13886 -0.00104 0.00441 -3.13338 3.14147 0.00368 -0.00001 -0.00001 0.00003 0.00000 0.00001 0.00002 0.00002 0.00001 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 0.00001 0.00000 0.00002 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00001 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 -0.00001 -0.00014 -0.00002 0.00006 0.00003 0.00004 -0.00001 0.00003 0.00002 0.00005 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00004 -0.00003 -0.00002 0.00001 0.00000 0.00001 0.00001 0.00008 0.00002 -0.00001 -0.00007 0.00004 -0.00004 0.00000 0.00001 -0.00001 0.00001 0.00009 -0.00010 0.00010 -0.00006 -0.00007 0.00001 0.00000 0.00003 0.00002 -0.00005 0.00002 0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00005 -0.00004 0.00005 -0.00015 0.00001 0.00018 0.00000 0.00002 -0.00002 0.00001 0.00001 -0.00001 0.00033 0.00029 0.00024 -0.00007 -0.00020 -0.00009 -0.00022 0.00000 -0.00013 0.00069 0.00072 0.00067 0.00075 0.00079 0.00074 0.00072 0.00075 0.00070 0.00011 0.00010 0.00011 0.00000 -0.00001 0.00000 0.00010 0.00009 0.00010 -0.00036 -0.00047 -0.00023 -0.00034 0.00026 0.00021 0.00014 0.00009 0.00015 0.00009 0.00025 0.00020 0.00235 0.00210 0.00234 0.00225 0.00200 0.00223 0.00005 0.00005 0.00010 0.00010 0.00004 0.00003 0.00010 0.00009 -0.00014 -0.00013 -0.00014 -0.00013 -0.00003 0.00000 0.00003 -0.00001 0.00003 0.00000 0.00002 0.00001 0.00001 0.00000 0.00001 0.00005 0.00001 0.00001 0.00004 0.00001 0.00000 0.00003 0.00000 -0.00002 0.00005 -0.00001 0.00001 0.00001 0.00001 0.00018 0.00001 0.00001 0.00014 -0.00012 -0.00011 0.00009 0.00003 -0.00001 -0.00002 0.00000 -0.00004 0.00005 -0.00002 0.00014 -0.00010 0.00001 -0.00005 0.00002 -0.00004 0.00009 0.00003 -0.00001 -0.00002 -0.00005 0.00002 0.00003 -0.00004 0.00001 -0.00002 0.00000 0.00001 0.00001 0.00003 0.00004 -0.00003 -0.00006 0.00000 0.00001 -0.00001 -0.00002 0.00003 -0.00001 0.00082 0.00070 0.00086 -0.00014 -0.00029 -0.00009 -0.00024 -0.00003 -0.00018 0.00054 0.00062 0.00068 0.00049 0.00058 0.00063 0.00034 0.00042 0.00048 0.00026 0.00024 0.00022 0.00022 0.00020 0.00018 0.00038 0.00036 0.00034 0.00011 0.00000 0.00026 0.00015 -0.00007 -0.00004 -0.00022 -0.00019 -0.00010 -0.00008 0.00000 0.00003 0.00011 0.00018 0.00013 0.00000 0.00007 0.00002 0.00000 0.00012 -0.00003 0.00009 -0.00011 0.00009 -0.00014 0.00006 0.00016 -0.00004 0.00004 -0.00016 -0.00017 -0.00002 0.00009 0.00002 0.00007 -0.00001 0.00005 0.00003 0.00006 0.00000 0.00001 0.00004 0.00001 0.00001 0.00004 0.00001 0.00000 0.00001 0.00000 0.00002 0.00002 -0.00002 0.00001 0.00001 0.00001 0.00019 0.00009 0.00002 0.00012 -0.00019 -0.00007 0.00004 0.00003 -0.00001 -0.00002 0.00001 0.00004 -0.00006 0.00008 0.00008 -0.00017 0.00002 -0.00005 0.00005 -0.00003 0.00005 0.00005 0.00001 -0.00005 -0.00005 0.00001 0.00002 -0.00003 0.00001 -0.00001 0.00000 -0.00004 -0.00003 0.00008 -0.00011 -0.00003 0.00012 0.00000 0.00003 -0.00003 -0.00001 0.00003 -0.00002 0.00115 0.00098 0.00110 -0.00021 -0.00049 -0.00018 -0.00046 -0.00003 -0.00031 0.00123 0.00135 0.00135 0.00125 0.00137 0.00137 0.00105 0.00117 0.00118 0.00037 0.00034 0.00033 0.00022 0.00019 0.00017 0.00048 0.00045 0.00044 -0.00025 -0.00047 0.00003 -0.00020 0.00019 0.00016 -0.00008 -0.00010 0.00005 0.00002 0.00026 0.00023 0.00247 0.00229 0.00247 0.00225 0.00207 0.00225 0.00005 0.00017 0.00008 0.00019 -0.00007 0.00013 -0.00004 0.00016 0.00002 -0.00018 -0.00009 -0.00029 2.83387 1.87478 2.92952 2.91786 2.92417 2.71436 2.68611 2.68369 2.88070 2.08674 2.08600 2.07921 2.08464 2.08767 2.09022 2.66669 2.06663 2.66560 2.07379 2.08769 2.07881 2.09380 2.66508 2.07068 2.07081 1.88121 1.92334 1.82248 1.86475 1.95330 1.98680 1.90397 2.13413 2.08464 2.06438 2.06879 2.16890 2.04540 1.91066 1.92163 1.94758 1.90194 1.88716 1.89400 1.88336 1.95956 1.95366 1.88643 1.88690 1.89152 2.13464 2.08576 2.06278 2.13652 2.06354 2.08312 1.92516 1.95195 1.93179 1.90380 1.86429 1.88422 2.08394 2.09437 2.10486 2.07800 2.09901 2.10618 0.99898 3.09943 -1.16773 0.87016 -2.28054 -1.14961 1.98288 2.96462 -0.18608 1.01220 3.10271 -1.07620 3.09249 -1.10019 1.00409 -0.97619 1.11432 -3.06459 -0.90180 -2.97884 1.17232 -3.02900 1.17714 -0.95488 1.05890 -1.01814 3.13302 -3.13850 0.01856 0.01210 -3.11403 -3.13466 0.00640 -0.00181 3.13924 -0.01466 3.13050 3.11256 -0.02546 -2.63209 -0.51004 1.59168 0.52477 2.64682 -1.53463 -0.00663 3.13958 3.13549 -0.00148 0.00630 -3.13887 -3.13890 -0.00089 0.00444 -3.13356 3.14138 0.00338 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000026 0.000008 0.004334 0.000839 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.517614e-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 1 1 2 2 2 3 3 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 11 2 23 3 5 6 4 7 8 9 12 13 14 15 16 17 10 18 11 19 20 21 22 11 24 25 1.4997 0.9921 1.5502 1.5441 1.5474 1.4364 1.4214 1.4201 1.5244 1.1043 1.1039 1.1002 1.1031 1.1047 1.1061 1.4111 1.0936 1.4106 1.0974 1.1047 1.1 1.108 1.4103 1.0958 1.0958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 1 1 1 3 3 5 2 2 4 3 3 8 2 2 2 12 12 13 2 2 2 15 15 16 3 3 10 4 4 11 4 4 4 20 20 21 7 7 11 8 8 10 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 23 3 5 6 5 6 6 4 7 7 8 9 9 12 13 14 13 14 14 15 16 17 16 17 17 10 18 18 11 19 19 20 21 22 21 22 22 11 24 24 10 25 25 107.7747 110.194 104.419 106.8354 111.9264 113.8393 109.0869 122.2751 119.4412 118.2818 118.5321 124.2661 117.1961 109.4687 110.097 111.5978 108.9722 108.1294 108.5156 107.9098 112.2715 111.9335 108.0838 108.1141 108.3786 122.3053 119.5043 118.1905 122.4135 118.2323 119.3539 110.3056 111.84 110.6791 109.086 106.8175 107.9509 119.4008 119.9972 120.6015 119.0611 120.2622 120.6763 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 23 23 23 1 1 5 5 6 6 1 1 1 3 3 3 6 6 6 1 1 1 3 3 3 5 5 5 2 2 7 7 2 2 4 4 3 3 9 9 3 3 3 8 8 8 3 3 18 18 4 4 19 19 7 7 24 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 7 7 7 7 8 8 8 8 10 10 10 2 2 2 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 4 4 4 4 7 7 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 3 5 6 4 7 4 7 4 7 12 13 14 12 13 14 12 13 14 15 16 17 15 16 17 15 16 17 8 9 8 9 10 18 10 18 11 19 11 19 20 21 22 20 21 22 11 24 11 24 10 25 10 25 8 25 8 57.1715 177.5281 -66.969 49.8685 -130.6374 -65.8572 113.6368 169.8619 -10.644 57.9245 177.6949 -61.7387 177.115 -63.1146 57.4518 -55.992 63.7784 -175.6552 -51.6907 -170.6948 67.15 -173.5614 67.4345 -54.7207 60.643 -58.3611 179.4837 -179.8086 1.0903 0.6917 -178.4094 -179.6135 0.3571 -0.0993 179.8714 -0.8428 179.3633 178.322 -1.4719 -150.9493 -29.3544 91.055 29.9385 151.5335 -88.0571 -0.3831 179.8751 179.6459 -0.0959 0.3652 -179.8514 -179.8432 -0.0598 0.2529 -179.5296 179.9931 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 136.1064 AuxInfo=1/0/N:9,5,6,11,10,8,7,4,3,2,1/E:(2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3/rA:25OCC3C3CCC3C3CC3C3HHHHHHHHHHHHHH/rB:s1;s2;s3;s2;s2;s3;s4;s4;s7;s8s10;s5;s5;s5;s6;s6;s6;s7;s8;s9;s9;s9;s1;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.452212 0.000000 2.445657 1.527698 0.000000 2.926177 2.576277 1.409594 0.000000 2.346286 1.529317 2.521051 3.255318 0.000000 2.381813 1.535508 2.565759 3.863978 2.534621 0.000000 3.656187 2.525516 1.405425 2.420727 3.455265 2.881288 0.000000 4.289331 3.857636 2.435062 1.409926 4.519401 4.972813 2.776398 0.000000 2.805670 3.066428 2.564045 1.494628 3.413917 4.532713 3.824547 2.471437 0.000000 4.815331 3.824983 2.443694 2.811113 4.662114 4.256779 1.394557 2.412153 4.302616 0.000000 5.070265 4.348905 2.822135 2.439858 5.101682 5.136850 2.414711 1.392220 3.771037 1.398636 0.000000 2.532941 2.174472 3.473523 4.195937 1.097404 2.793832 4.414250 5.524173 4.119042 5.685951 6.156448 0.000000 3.325559 2.181916 2.848672 3.723312 1.094052 2.804695 3.380821 4.790616 4.157824 4.527424 5.131138 1.779167 0.000000 2.649408 2.182138 2.730141 2.966217 1.097215 3.495196 3.838304 4.188276 2.790432 4.841045 4.987249 1.762449 1.770610 0.000000 2.513613 2.168114 3.494078 4.673289 2.822412 1.098753 3.969568 5.889686 5.077192 5.347268 6.173969 2.637009 3.219376 3.813699 0.000000 3.349112 2.198153 2.957228 4.346053 2.767667 1.093997 2.869647 5.316215 5.183259 4.199826 5.265884 3.093158 2.593165 3.794330 1.765767 0.000000 2.755112 2.195575 2.773594 4.015558 3.496636 1.094505 2.850044 4.964374 4.811588 4.085717 4.999584 3.818221 3.794328 4.348991 1.763455 1.772378 0.000000 3.976722 2.716967 2.168069 3.414234 3.596265 2.490973 1.090446 3.866538 4.723277 2.139749 3.393212 4.419492 3.343239 4.236653 3.568324 2.161775 2.448561 0.000000 4.958207 4.734977 3.418578 2.162330 5.285742 5.948257 3.865176 1.088790 2.640227 3.398223 2.149939 6.247177 5.625487 4.777520 6.806140 6.349751 5.945396 4.955272 0.000000 3.307664 3.853427 3.307336 2.154748 4.402497 5.206597 4.479358 2.761454 1.098034 4.802923 4.097578 5.021182 5.200865 3.832988 5.711758 5.962835 5.307111 5.414502 2.638439 0.000000 2.035017 2.623552 2.725188 2.182877 2.843228 4.073312 4.120057 3.427465 1.105311 4.892482 4.615273 3.315460 3.778935 2.284622 4.408191 4.818652 4.478977 4.838716 3.728304 1.763662 0.000000 3.675816 3.782603 3.264549 2.149100 3.731693 5.305666 4.426167 2.793029 1.098400 4.771990 4.104264 4.443472 4.349356 2.853893 5.842139 5.830499 5.709816 5.341105 2.714750 1.770048 1.770119 0.000000 0.975294 2.016501 2.598573 2.987647 3.224982 2.643860 3.676198 4.203953 2.986187 4.718997 4.933379 3.478175 4.122539 3.515683 2.858772 3.688662 2.612159 4.039412 4.850590 3.206984 2.436699 4.008033 0.000000 5.749614 4.681848 3.425209 3.898310 5.496325 4.852185 2.156400 3.399610 5.389566 1.087248 2.160562 6.494438 5.216673 5.767936 5.948474 4.618149 4.596171 2.458730 4.298593 5.870128 5.964533 5.832840 5.627219 0.000000 6.128152 5.437453 3.910724 3.425376 6.155856 6.187291 3.403288 2.156196 4.627495 2.161391 1.088615 7.221234 6.135990 5.989331 7.236355 6.270981 5.992642 4.290936 2.478383 4.824211 5.558365 4.846433 5.945099 2.492599 0.000000 1.7619622 0.9365783 0.7051036 -9.89594 -9.89553 -9.89332 -9.88103 -9.87691 -9.86932 -0.93693 -0.78273 -0.71752 -0.69718 -0.66314 -0.62627 -0.61186 -0.55654 -0.52758 -0.51370 -0.46687 -0.43442 -0.41311 -0.39805 -0.38798 -0.38547 -0.36916 -0.35995 -0.34135 -0.33675 -0.32635 -0.32507 -0.31558 -0.30645 -0.29848 -0.29317 -0.26607 -0.22354 -0.21341 -0.20495 -0.03292 -0.02943 0.05560 0.09331 0.09823 0.10489 0.12208 0.12591 0.13118 0.13410 0.14459 0.14743 0.15532 0.16191 0.17506 0.18815 0.19564 0.19838 0.20092 0.21124 0.22571 0.22882 0.23510 0.25539 0.26141 0.27401 0.27887 0.29416 0.29980 0.31777 0.33682 0.34551 0.34929 0.36316 0.37338 0.37787 0.38354 0.39064 0.39617 0.40937 0.42577 0.43092 0.43801 0.44665 0.46162 0.47329 0.48437 0.49926 0.52644 0.54939 0.56187 0.60574 0.62066 0.65144 0.65747 0.66619 0.73166 0.76194 0.77985 0.78535 0.86042 0.88055 0.90890 0.92750 0.93481 0.96737 0.97425 1.00371 1.02948 1.07500 1.09496 1.10406 1.11625 1.13514 1.14940 1.16550 1.18850 1.19234 1.22044 1.23402 1.29666 1.31180 1.34318 1.40210 1.49542 1.71384 22.32041 22.54484 22.58792 22.60384 22.64473 22.66259 22.67245 22.70795 22.72835 22.82022 41.53595 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.74944 -9.96015 -9.90717 -9.90368 -9.89692 -9.89594 -9.89553 -9.89332 -9.88103 -9.87691 -9.86932 -0.93693 -0.78273 -0.71752 -0.69718 -0.66314 -0.62627 -0.61186 -0.55654 -0.52758 -0.51370 -0.46687 -0.43442 -0.41311 -0.39805 -0.38798 -0.38547 -0.36916 -0.35995 -0.34135 -0.33675 -0.32635 -0.32507 -0.31558 -0.30645 -0.29848 -0.29317 -0.26607 -0.22354 -0.21341 -0.20495 -0.03292 -0.02943 0.05560 0.09331 0.09823 0.10489 0.12208 0.12591 0.13118 0.13410 0.14459 0.14743 0.15532 0.16191 0.17506 0.18815 0.19564 0.19838 0.20092 0.21124 0.22571 0.22882 0.23510 0.25539 0.26141 0.27401 0.27887 0.29416 0.29980 0.31777 0.33682 0.34551 0.34929 0.36316 0.37338 0.37787 0.38354 0.39064 0.39617 0.40937 0.42577 0.43092 0.43801 0.44665 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0.42037 -0.03919 0.45738 -0.18656 0.20046 -0.09504 0.17239 0.79388 -0.40912 -0.38896 -0.16736 0.11952 -0.31248 0.16645 -0.07872 -0.66307 -0.75579 -0.68923 1.27279 0.50839 -0.98527 2.32046 1.28302 0.67056 -0.26514 -0.31748 0.03861 0.24364 0.43395 0.23120 0.09394 -0.07780 0.04417 0.08241 0.79596 0.18342 -1.88286 3.03727 -0.25555 0.91135 -0.34868 -0.85153 0.30508 -0.66774 -0.40696 0.28813 0.47132 -0.87543 0.08169 -0.44875 0.32836 -0.25675 -1.09006 0.27452 -0.76685 -0.70590 0.42784 -0.20971 -1.17244 1.50538 -2.31133 1.43792 -1.29445 -0.56260 0.55653 0.32087 -1.06136 -1.89347 -2.15503 -0.27451 -0.07887 -0.10893 -0.06551 -0.06698 -0.03896 0.00770 -0.03966 0.06069 -0.06339 0.02110 0.00517 1 O 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 1 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13229 0.85951 0.93952 0.91784 1.25239 1.18718 1.02442 0.47949 0.42379 0.23688 1.17446 0.81385 0.74488 0.49561 0.87485 0.79681 0.84499 0.04550 -0.00265 0.04270 1.17436 0.81381 0.75119 0.43199 0.89967 0.92380 0.78092 -0.10536 -0.11739 0.21983 1.17437 0.81385 0.75586 0.38944 0.92417 0.91441 0.75438 -0.11320 -0.09842 0.21411 1.17421 0.81421 0.72734 0.68971 0.92526 0.93237 0.87161 0.21962 0.23592 0.13613 1.17422 0.81420 0.72695 0.70198 0.92464 0.89006 0.91294 0.25475 0.15731 0.22152 1.17435 0.81398 0.75165 0.53986 0.93341 0.93757 0.76231 0.02938 0.17849 0.25666 1.17436 0.81401 0.75271 0.53191 0.92489 0.93785 0.76760 0.03254 0.14884 0.24817 1.17413 0.81427 0.71972 0.73677 0.96087 0.88032 0.91689 0.26842 0.17403 0.23401 1.17436 0.81410 0.75260 0.52304 0.92874 0.93552 0.76473 0.03725 0.09301 0.24742 1.17438 0.81411 0.75517 0.52073 0.94406 0.92364 0.75629 0.14966 -0.02786 0.24205 0.51144 0.25345 0.51364 0.27067 0.51435 0.23909 0.51020 0.23936 0.51550 0.27747 0.51484 0.26204 0.52090 0.23893 0.52010 0.24343 0.51243 0.26158 0.50097 0.19832 0.51190 0.26155 0.49507 0.16811 0.52053 0.24985 0.52000 0.25023 -0.6444 0.7643 -0.4410 1.0926 -67.3101 -63.1656 -66.4384 3.2647 0.1473 0.0939 -1.6721 2.4725 -0.8004 3.2647 0.1473 0.0939 -45.8789 1.6229 -3.5438 -14.3443 7.9886 4.4084 5.7347 -5.6998 1.6772 0.0263 -1340.0943 -722.0783 -223.7675 -6.9711 7.4834 -24.8954 26.1743 -22.3495 29.6766 -348.1300 -281.4021 -161.6447 2.9977 -0.0690 -9.5150 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 136.1064 AuxInfo=1/0/N:9,5,6,11,10,8,7,4,3,2,1/E:(2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3/rA:25OCC3C3CCC3C3CC3C3HHHHHHHHHHHHHH/rB:s1;s2;s3;s2;s2;s3;s4;s4;s7;s8s10;s5;s5;s5;s6;s6;s6;s7;s8;s9;s9;s9;s1;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.499713 0.000000 2.501458 1.550189 0.000000 3.047807 2.616160 1.436382 0.000000 2.405510 1.544055 2.564136 3.236895 0.000000 2.446974 1.547366 2.595461 3.939680 2.518136 0.000000 3.665597 2.567020 1.421402 2.453223 3.603986 2.890181 0.000000 4.390285 3.899138 2.455330 1.420131 4.537633 5.039066 2.788226 0.000000 3.013980 3.122944 2.617729 1.524366 3.314426 4.645313 3.887963 2.513812 0.000000 4.852543 3.885154 2.481060 2.857046 4.814420 4.292882 1.411149 2.431300 4.378038 0.000000 5.149524 4.412626 2.863265 2.480729 5.201304 5.202407 2.436028 1.410572 3.838978 1.410290 0.000000 2.609832 2.177160 3.513883 4.227409 1.104255 2.714105 4.513702 5.577787 4.118837 5.803004 6.256156 0.000000 3.386530 2.184934 2.838218 3.610294 1.103863 2.788388 3.533508 4.712371 3.951399 4.663224 5.166729 1.797352 0.000000 2.672649 2.201205 2.814586 2.963890 1.100248 3.492178 4.045536 4.250915 2.618147 5.068007 5.155439 1.784943 1.788976 0.000000 2.584773 2.158961 3.519414 4.746411 2.729202 1.103142 3.981499 5.959488 5.186780 5.387374 6.244228 2.459487 3.138738 3.722140 0.000000 3.429861 2.215974 2.943595 4.342459 2.777585 1.104741 2.875281 5.297921 5.201954 4.206601 5.266036 3.050474 2.593553 3.817012 1.787164 0.000000 2.775745 2.212766 2.841766 4.171700 3.500620 1.106073 2.837092 5.110588 5.024744 4.125403 5.115559 3.743377 3.807007 4.371963 1.788586 1.792871 0.000000 3.941514 2.750942 2.178873 3.447663 3.795776 2.452789 1.093614 3.881681 4.787459 2.155322 3.416459 4.539089 3.613113 4.484423 3.539599 2.197741 2.297187 0.000000 5.079072 4.778705 3.443801 2.166913 5.275442 6.028289 3.885615 1.097402 2.664656 3.424675 2.170630 6.291100 5.503981 4.794694 6.891094 6.333671 6.121056 4.979069 0.000000 3.824026 4.121920 3.465871 2.170940 4.413574 5.603671 4.596374 2.634012 1.104750 4.837204 4.029710 5.179757 5.048425 3.684731 6.156533 6.202969 5.855117 5.570712 2.365140 0.000000 2.217550 2.774635 2.803429 2.186650 3.004780 4.256907 4.192583 3.402337 1.100046 4.942026 4.626921 3.573296 3.886000 2.392935 4.603296 4.982138 4.653035 4.931387 3.666799 1.795920 0.000000 3.643822 3.531958 3.154560 2.178129 3.228880 5.065577 4.386715 3.026373 1.108003 4.865068 4.312199 4.031206 3.712388 2.298361 5.552166 5.472385 5.629673 5.250884 3.072615 1.776638 1.785799 0.000000 0.992102 2.035147 2.642689 3.192352 3.276431 2.656502 3.590193 4.364161 3.369005 4.680936 5.003612 3.534907 4.158357 3.572560 2.912995 3.701192 2.567848 3.851799 5.068465 3.994235 2.665551 4.202005 0.000000 5.767565 4.743737 3.466260 3.952708 5.681454 4.873450 2.176731 3.431531 5.473675 1.095754 2.182416 6.628252 5.413858 6.034930 5.974285 4.631052 4.592102 2.475653 4.339058 5.910353 6.022061 5.937746 5.537746 0.000000 6.210937 5.508436 3.959009 3.467420 6.263173 6.262698 3.435670 2.179104 4.692638 2.183263 1.095816 7.330015 6.179845 6.166674 7.317442 6.279469 6.121538 4.326742 2.500787 4.700623 5.554702 5.115542 6.020727 2.527174 0.000000 1.7116686 0.9098501 0.6831666 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= 137 137 137 137 137 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 4465 NPrTT= 22428 LenC2= 4334 LenP2D= 15333. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 6.62D-04 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 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= 137 137 137 137 137 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -463.781633164658 -463.871005387124 -0.089372222466 -464.041259248685 -0.170253861561 -464.047302760672 -0.006043511986 -464.051070611480 -0.003767850808 -464.051182318048 -0.000111706568 -464.051198627494 -0.000016309446 -464.051200063775 -0.000001436282 -464.051218007992 -0.000017944217 -464.051218233286 -0.000000225294 -464.051218173041 0.000000060245 -464.051218267792 -0.000000094751 -464.051218269312 -0.000000001521 -464.051218269377 -0.000000000065 -464.051218269395 -0.000000000018 -464.051218269 15 4.621703144200e+02 -2.325072064133e+03 7.762961419286e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47418564. IVT= 77388 IEndB= 77388 NGot= 939524096 MDV= 893448273 LenX= 893448273 LenY= 893428788 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.53511330e-01 3.00687704e-01 -1.73505778e-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 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.019805174 -0.018295977 -0.003714916 0.001618158 0.005653406 -0.000096794 0.004388063 0.007814031 0.001472254 -0.002951292 -0.006873263 -0.000247037 0.002746133 -0.001414568 0.006901188 0.003280640 0.006212725 0.003994112 0.001669559 0.009780315 -0.000483427 0.000261168 -0.001696865 -0.000197343 0.017739751 -0.014309282 0.003526779 -0.005124824 0.007403666 0.000182442 -0.012100931 0.001463462 -0.000198344 0.004835443 0.001243563 -0.002195994 -0.002328219 0.005273074 0.003101535 -0.002579361 -0.002925896 0.000604182 0.003035300 -0.003040923 0.001940106 -0.001297277 0.006503454 0.003673656 -0.004747539 0.000712190 -0.006053845 0.001614774 0.001745504 -0.000783096 -0.001541095 -0.005367691 0.000282628 -0.003609062 -0.003819240 -0.003398075 -0.006156474 0.000185934 -0.000319252 -0.004592407 -0.003058923 0.004290065 -0.005902286 0.001697038 -0.012116852 -0.002842902 0.005115256 -0.000141255 -0.005220495 -0.000000989 -0.000022718 0.019805174 0.005815889 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -464.058629887844 -464.058640671066 -0.000010783222 -464.058640552079 0.000000118987 -464.058640709033 -0.000000156954 -464.058640710847 -0.000000001814 -464.058640711879 -0.000000001033 -464.058640711908 -0.000000000029 -464.058640711916 -0.000000000008 -464.058640712 8 4.615896206499e+02 -2.307183205672e+03 7.677025231212e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47418564. IVT= 77388 IEndB= 77388 NGot= 939524096 MDV= 893448273 LenX= 893448273 LenY= 893428788 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= 9591 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 O O O O O O O O O O O O O O O O O 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 -18.753569 -9.964687 -9.913613 -9.910621 -9.902343 -9.901175 -9.900780 -9.898148 -9.887212 -9.880486 -9.877402 -0.920137 -0.775420 -0.714422 -0.692680 -0.660226 -0.622335 -0.611036 -0.553551 -0.524765 -0.505555 -0.460555 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22.596574 22.641653 22.650377 22.664640 22.696837 22.710243 22.798370 41.519236 29.118349 15.961646 15.955946 15.955054 15.955651 15.955204 15.954643 15.954704 15.955393 15.955376 15.955338 2.484569 1.502608 1.564229 1.506182 1.584843 1.354108 1.466839 1.489399 1.416711 1.571732 1.239762 1.241105 1.268562 1.166261 1.190451 1.345769 0.927807 1.244506 1.110548 1.210614 1.184533 1.250611 1.189322 1.115462 1.486161 1.424189 1.927251 1.481216 1.503715 1.668443 1.475203 1.382337 1.404848 1.571724 1.202723 1.262286 1.432444 1.215339 1.299167 1.106038 1.300245 1.114882 1.116645 0.991763 1.235969 1.382941 1.113624 1.330885 1.169869 1.113769 1.208046 1.292198 1.321935 1.242031 1.221875 1.379952 1.402978 1.377827 1.393010 1.637966 1.319711 1.813099 1.669930 1.689416 1.887889 1.684210 1.820563 1.669105 2.009786 2.014763 2.123578 1.999811 1.651248 1.970735 1.986887 2.270715 1.872479 1.843312 2.051919 1.725962 2.094667 2.227992 2.018536 3.439211 1.934400 2.104605 2.644049 2.326633 2.351889 2.444900 2.839425 3.117823 3.071653 3.044563 2.946000 3.061910 3.049504 2.940108 2.951622 2.629867 2.670594 2.713724 2.636066 2.722584 2.596467 2.643012 2.613901 2.708980 2.809071 2.733311 2.766037 3.029761 2.682821 3.017671 2.939609 4.948854 57.411892 57.414701 57.404818 57.402766 57.398049 57.396778 57.390062 57.390751 57.396548 57.383879 105.849369 4.615896206499D+02 PT1448.400S 2018-01-19T23:38:57.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O C C C C C C C C C C H H H H H H H H H H H H H H -0.453295 0.168997 0.227178 0.271036 -0.726385 -0.778583 -0.377663 -0.332878 -0.879435 -0.270772 -0.252231 0.235108 0.215688 0.246553 0.250442 0.207029 0.223111 0.240168 0.236472 0.225990 0.300714 0.226550 0.336817 0.229624 0.229765 0.00000 -9.90118 -9.90078 -9.89815 -9.88721 -9.88049 -9.87740 -0.92014 -0.77542 -0.71442 -0.69268 -0.66023 -0.62234 -0.61104 -0.55355 -0.52476 -0.50555 -0.46055 -0.43088 -0.41078 -0.39616 -0.38777 -0.38041 -0.36706 -0.35854 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.75357 -9.96469 -9.91361 -9.91062 -9.90234 -9.90118 -9.90078 -9.89815 -9.88721 -9.88049 -9.87740 -0.92014 -0.77542 -0.71442 -0.69268 -0.66023 -0.62234 -0.61104 -0.55355 -0.52476 -0.50555 -0.46055 -0.43088 -0.41078 -0.39616 -0.38777 -0.38041 -0.36706 -0.35854 -0.33946 -0.33565 -0.32869 -0.32515 -0.31775 -0.30361 -0.29824 -0.29171 -0.26933 -0.22456 -0.21421 -0.20797 -0.03863 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-0.00578 0.00262 -0.00214 -0.00592 0.00103 0.00435 -0.00171 0.01315 -0.00505 -0.03000 -0.06858 -0.07936 0.03239 -0.04554 -0.00707 0.02416 -0.01673 -0.07883 -0.01794 -0.00526 -0.11380 0.07445 0.00347 0.08820 0.08231 -0.04921 0.01711 0.01324 0.00893 -0.00087 -0.00627 -0.00177 0.11231 -0.43483 0.16464 -0.43440 -0.51633 -0.46010 0.06937 0.18285 -0.49414 0.01180 0.31502 0.18048 0.29709 0.23674 -0.25640 -0.07034 0.49752 -0.16017 0.07446 0.45663 -0.83427 -0.34667 -0.29796 -0.29182 -0.19115 -0.05588 0.09704 -0.21138 -0.55683 -0.47535 -0.92044 0.75159 -0.18795 2.11938 1.71372 0.86037 0.83803 0.02586 0.34438 -0.29092 0.15348 -0.20831 0.25741 0.32130 0.02737 0.05792 0.02520 0.87352 -1.15466 -1.60054 2.24841 1.73062 1.22655 -0.35116 -0.79574 0.50612 0.31446 -0.16572 0.35818 0.45532 -0.73739 0.26722 -0.17388 -0.39358 -0.39933 -0.93755 -0.13436 -1.13914 0.11901 0.20882 -0.29056 0.08626 1.09643 2.90861 -0.44862 -0.89297 -1.39022 0.83770 0.71752 -0.85620 -2.02810 -1.90977 -0.30917 -0.07987 -0.09833 -0.05825 -0.06913 -0.03821 -0.00288 -0.01833 0.07851 -0.05431 0.03722 0.00938 1 O 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 1 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13239 0.85943 0.94565 0.93115 1.24959 1.19308 0.98292 0.48656 0.45382 0.22468 1.17454 0.81385 0.74186 0.52947 0.86134 0.80758 0.81186 0.05752 -0.00046 0.04788 1.17442 0.81387 0.74988 0.46241 0.88825 0.91064 0.77616 -0.11418 -0.14116 0.22106 1.17443 0.81388 0.75511 0.42480 0.91447 0.89962 0.74761 -0.10185 -0.11773 0.20746 1.17423 0.81424 0.72590 0.70313 0.91741 0.93012 0.86801 0.21411 0.23208 0.14131 1.17425 0.81422 0.72531 0.70905 0.92075 0.87859 0.91188 0.25568 0.14791 0.22498 1.17438 0.81400 0.75110 0.55975 0.92540 0.93075 0.75965 0.02354 0.17985 0.26704 1.17440 0.81404 0.75309 0.54166 0.91682 0.92906 0.76502 0.04911 0.16859 0.25316 1.17418 0.81428 0.72067 0.74491 0.94896 0.86755 0.92052 0.25278 0.17407 0.23658 1.17440 0.81412 0.75230 0.53503 0.91979 0.92810 0.76269 0.03778 0.09009 0.24840 1.17442 0.81414 0.75530 0.53103 0.93816 0.91307 0.75389 0.14439 -0.02002 0.24262 0.50931 0.26278 0.50955 0.27627 0.51384 0.23137 0.50881 0.24541 0.51021 0.27973 0.51087 0.27328 0.51987 0.23400 0.51674 0.25486 0.51151 0.27007 0.50345 0.21032 0.50824 0.26408 0.48924 0.17716 0.51648 0.25800 0.51625 0.25664 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 O C C C C C C C C C C H H H H H H H H H H H H H H -0.459271 0.154547 0.258648 0.282205 -0.720544 -0.762629 -0.385458 -0.364959 -0.854488 -0.262681 -0.247018 0.227908 0.214184 0.254789 0.245772 0.210063 0.215848 0.246136 0.228391 0.218420 0.286231 0.227677 0.333607 0.225517 0.227106 0.00000 -2.68049443e-01 3.88730275e-01 -8.08912449e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6813 0.9881 -0.2056 1.2177 -67.2027 -63.2510 -66.7469 3.5903 0.8505 -1.4109 -1.4692 2.4825 -1.0134 3.5903 0.8505 -1.4109 -46.3997 0.9524 -0.3343 -14.8990 8.5409 6.6751 6.1465 -3.3611 3.3872 -0.7384 -1377.0100 -738.4560 -221.5987 -5.6445 9.1321 -24.3981 36.5759 -32.3521 44.2276 -357.6578 -293.3282 -169.3959 4.5841 2.1313 -8.2835 0 -464.0586407 4.691E-9 1.162E-5 -1.0922772,1.8456877,-0.7534105,2.669313,0.6323397,-1.0489608 C01 [X(C10H14O1)] -0.2680494 0.3887303 -0.0808912 @ -0.000030968 0.000000669 0.000007998 0.000044168 -0.000024629 -0.000011200 0.000013452 -0.000004243 -0.000000737 -0.000016938 0.000003404 0.000008072 -0.000006653 0.000026745 -0.000003487 -0.000011717 -0.000005662 0.000016838 0.000004167 0.000003133 -0.000004316 0.000006493 -0.000015692 0.000004178 -0.000020853 -0.000010140 0.000019675 -0.000008009 0.000005557 0.000010378 -0.000009261 0.000005425 -0.000016024 0.000001309 0.000001801 0.000000945 0.000000592 0.000004020 0.000005377 0.000005629 -0.000007869 -0.000006201 0.000003344 0.000001904 -0.000012369 -0.000001374 0.000010194 -0.000007310 -0.000000625 0.000011520 -0.000018028 -0.000008602 0.000001088 -0.000000665 0.000001266 0.000000050 0.000004951 -0.000000577 -0.000003521 0.000005617 0.000024808 0.000010724 0.000004709 0.000004425 -0.000012162 -0.000005628 0.000019044 -0.000002425 0.000000406 -0.000006807 -0.000002082 -0.000012879 -0.000006313 0.000002191 0.000009698 136.1064 AuxInfo=1/0/N:9,5,6,11,10,8,7,4,3,2,1/E:(2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3/rA:25OCC3C3CCC3C3CC3C3HHHHHHHHHHHHHH/rB:s1;s2;s3;s2;s2;s3;s4;s4;s7;s8s10;s5;s5;s5;s6;s6;s6;s7;s8;s9;s9;s9;s1;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000244005 EM64L-G09RevD.01 19-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C10H14O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 136.1064 0 1 AuxInfo=1/0/N:9,5,6,11,10,8,7,4,3,2,1/E:(2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3/rA:25OCC3C3CCC3C3CC3C3HHHHHHHHHHHHHH/rB:s1;s2;s3;s2;s2;s3;s4;s4;s7;s8s10;s5;s5;s5;s6;s6;s6;s7;s8;s9;s9;s9;s1;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-607.inp" -scrdir="/scratch/" chk=000244005-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 000244005 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 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000215 0.000065 0.013626 0.005603 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.087137e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 613.8324157434 138 320 138 41 41 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 25 25 25 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 0 136.1064 AuxInfo=1/0/N:9,5,6,11,10,8,7,4,3,2,1/E:(2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3/rA:25OCC3C3CCC3C3CC3C3HHHHHHHHHHHHHH/rB:s1;s2;s3;s2;s2;s3;s4;s4;s7;s8s10;s5;s5;s5;s6;s6;s6;s7;s8;s9;s9;s9;s1;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.499712 0.000000 2.501458 1.550190 0.000000 3.047807 2.616160 1.436382 0.000000 2.405509 1.544054 2.564136 3.236894 0.000000 2.446973 1.547366 2.595461 3.939680 2.518136 0.000000 3.665596 2.567019 1.421401 2.453223 3.603985 2.890181 0.000000 4.390286 3.899138 2.455330 1.420132 4.537633 5.039066 2.788227 0.000000 3.013980 3.122944 2.617729 1.524366 3.314426 4.645314 3.887963 2.513812 0.000000 4.852542 3.885154 2.481060 2.857046 4.814420 4.292882 1.411149 2.431300 4.378039 0.000000 5.149524 4.412626 2.863265 2.480730 5.201304 5.202407 2.436028 1.410573 3.838978 1.410290 0.000000 2.609832 2.177161 3.513884 4.227409 1.104255 2.714106 4.513701 5.577788 4.118838 5.803004 6.256157 0.000000 3.386530 2.184934 2.838218 3.610294 1.103864 2.788388 3.533508 4.712372 3.951399 4.663224 5.166730 1.797352 0.000000 2.672648 2.201204 2.814586 2.963890 1.100247 3.492178 4.045535 4.250916 2.618147 5.068006 5.155439 1.784943 1.788975 0.000000 2.584773 2.158962 3.519415 4.746411 2.729203 1.103143 3.981499 5.959489 5.186781 5.387374 6.244229 2.459488 3.138739 3.722140 0.000000 3.429860 2.215974 2.943594 4.342459 2.777585 1.104742 2.875281 5.297921 5.201955 4.206600 5.266036 3.050475 2.593553 3.817012 1.787165 0.000000 2.775745 2.212766 2.841766 4.171701 3.500619 1.106073 2.837093 5.110589 5.024745 4.125403 5.115560 3.743378 3.807007 4.371962 1.788585 1.792871 0.000000 3.941514 2.750943 2.178873 3.447664 3.795776 2.452788 1.093615 3.881682 4.787460 2.155322 3.416460 4.539090 3.613113 4.484424 3.539599 2.197740 2.297186 0.000000 5.079072 4.778705 3.443801 2.166913 5.275442 6.028289 3.885614 1.097401 2.664657 3.424675 2.170630 6.291100 5.503981 4.794694 6.891094 6.333670 6.121057 4.979070 0.000000 3.824027 4.121920 3.465871 2.170940 4.413574 5.603672 4.596373 2.634012 1.104750 4.837204 4.029711 5.179757 5.048425 3.684731 6.156534 6.202969 5.855118 5.570713 2.365140 0.000000 2.217551 2.774635 2.803429 2.186650 3.004779 4.256907 4.192582 3.402337 1.100045 4.942025 4.626921 3.573296 3.886000 2.392935 4.603297 4.982138 4.653035 4.931387 3.666799 1.795920 0.000000 3.643821 3.531958 3.154560 2.178129 3.228880 5.065577 4.386715 3.026373 1.108002 4.865068 4.312200 4.031206 3.712388 2.298361 5.552167 5.472384 5.629673 5.250885 3.072615 1.776638 1.785798 0.000000 0.992102 2.035147 2.642690 3.192352 3.276431 2.656501 3.590193 4.364162 3.369006 4.680936 5.003612 3.534907 4.158357 3.572560 2.912995 3.701192 2.567848 3.851799 5.068466 3.994235 2.665551 4.202005 0.000000 5.767565 4.743737 3.466259 3.952708 5.681454 4.873449 2.176732 3.431531 5.473676 1.095754 2.182416 6.628253 5.413858 6.034930 5.974286 4.631052 4.592102 2.475653 4.339058 5.910353 6.022061 5.937747 5.537746 0.000000 6.210938 5.508437 3.959009 3.467420 6.263173 6.262698 3.435670 2.179104 4.692639 2.183264 1.095816 7.330016 6.179845 6.166674 7.317443 6.279469 6.121539 4.326743 2.500786 4.700623 5.554702 5.115543 6.020728 2.527174 0.000000 C10H14O 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 0 136.1064 AuxInfo=1/0/N:9,5,6,11,10,8,7,4,3,2,1/E:(2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3/rA:25OCC3C3CCC3C3CC3C3HHHHHHHHHHHHHH/rB:s1;s2;s3;s2;s2;s3;s4;s4;s7;s8s10;s5;s5;s5;s6;s6;s6;s7;s8;s9;s9;s9;s1;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.7116685 0.9098501 0.6831666 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= 4465 NPrTT= 22428 LenC2= 4334 LenP2D= 15333. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 6.62D-04 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 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= 136 136 137 137 137 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -463.802871145403 -463.882820864488 -0.079949719085 -464.044339712169 -0.161518847680 -464.053308128688 -0.008968416520 -464.058344292169 -0.005036163481 -464.058566390208 -0.000222098039 -464.058585274275 -0.000018884067 -464.058587258625 -0.000001984350 -464.058664654304 -0.000077395679 -464.058664647535 0.000000006769 -464.058664824741 -0.000000177205 -464.058664890530 -0.000000065789 -464.058664893044 -0.000000002514 -464.058664893141 -0.000000000098 -464.058664893175 -0.000000000034 -464.058664893178 -0.000000000002 -464.058664893 16 4.615896053210e+02 -2.307183259122e+03 7.677025731649e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=47418796. IVT= 77620 IEndB= 77620 NGot= 939524096 MDV= 893448041 LenX= 893448041 LenY= 893428556 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= 9591 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 939523704 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=47348533. 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 5.10D-15 1.28D-09 XBig12= 2.14D+02 7.46D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 5.10D-15 1.28D-09 XBig12= 4.59D+01 1.22D+00. 75 vectors produced by pass 2 Test12= 5.10D-15 1.28D-09 XBig12= 1.47D-01 5.01D-02. 75 vectors produced by pass 3 Test12= 5.10D-15 1.28D-09 XBig12= 2.07D-05 4.19D-04. 36 vectors produced by pass 4 Test12= 5.10D-15 1.28D-09 XBig12= 4.52D-09 8.43D-06. 3 vectors produced by pass 5 Test12= 5.10D-15 1.28D-09 XBig12= 5.42D-13 6.51D-08. 1 vectors produced by pass 6 Test12= 5.10D-15 1.28D-09 XBig12= 3.73D-16 1.84D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 340 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 107.74 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 132.446 -1.908 119.337 -1.330 -0.428 71.447 232.954 -8.100 226.119 1.332 -4.859 113.897 (Enter /mnt/data/applications/G09/g09/l716.exe) PT923S 2018-01-19T23:42:56.000+01:00 -18.75357 -9.96469 -9.91361 -9.91062 -9.90235 -9.90118 -9.90078 -9.89815 -9.88721 -9.88048 -9.87740 -0.92014 -0.77542 -0.71442 -0.69268 -0.66022 -0.62234 -0.61104 -0.55355 -0.52477 -0.50555 -0.46056 -0.43087 -0.41078 -0.39614 -0.38777 -0.38041 -0.36706 -0.35853 -0.33946 -0.33565 -0.32869 -0.32515 -0.31775 -0.30361 -0.29824 -0.29171 -0.26933 -0.22456 -0.21421 -0.20797 -0.03863 -0.03284 0.05040 0.08369 0.09443 0.10436 0.11347 0.11768 0.12848 0.13400 0.14117 0.14358 0.15197 0.15857 0.16567 0.18598 0.18984 0.19064 0.19390 0.20050 0.21561 0.22029 0.23710 0.25190 0.25552 0.27249 0.28273 0.29464 0.29613 0.31665 0.32875 0.33729 0.34980 0.35232 0.37033 0.37216 0.37908 0.38311 0.39068 0.40159 0.41438 0.42059 0.43318 0.44386 0.45514 0.47005 0.47959 0.49185 0.51576 0.53444 0.55114 0.59754 0.62100 0.62985 0.64267 0.66672 0.71211 0.74536 0.76655 0.79968 0.85299 0.86144 0.89239 0.91921 0.94075 0.96373 0.97869 0.99722 1.02066 1.06177 1.07734 1.09682 1.11136 1.13482 1.14036 1.15580 1.17114 1.19422 1.21258 1.22279 1.28197 1.31244 1.35601 1.41809 1.49574 1.68677 22.31622 22.53927 22.58121 22.59658 22.64166 22.65038 22.66464 22.69684 22.71024 22.79837 41.51924 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 O C C C C C C C C C C H H H H H H H H H H H H H H -0.459253 0.154574 0.258739 0.282083 -0.720478 -0.762750 -0.385447 -0.364927 -0.854470 -0.262617 -0.247047 0.227865 0.214167 0.254768 0.245751 0.210071 0.215880 0.246162 0.228362 0.218417 0.286241 0.227674 0.333613 0.225501 0.227122 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O C C C C C C C C C C -0.125640 0.154574 0.258739 0.282083 -0.023679 -0.091048 -0.139285 -0.136565 -0.122138 -0.037116 -0.019925 0.00000 2.44915869e-01 -4.11060592e-01 -2.36696828e-02 1.32446229e+02 -1.90772928e+00 1.19336955e+02 -1.32988218e+00 -4.27865429e-01 7.14468254e+01 -11.0479 -0.0002 -0.0002 0.0004 11.7055 12.5502 85.8141 109.5460 166.9522 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 85.7879 109.5348 166.9483 208.5526 220.3865 236.3423 296.1611 307.1504 327.9488 330.5108 352.1092 376.9444 401.3115 462.9411 473.5438 536.5265 559.4726 573.0678 675.3215 735.6700 766.6236 782.7292 831.2534 874.4421 917.4895 926.3752 951.0143 987.9086 993.0447 997.1929 1048.1354 1052.7295 1081.3095 1094.6581 1127.9568 1168.8667 1178.1575 1211.9203 1247.2110 1292.6373 1312.5271 1362.4393 1377.8700 1394.1472 1397.6342 1429.7889 1454.4466 1463.0143 1471.1474 1481.0277 1484.8362 1492.4567 1508.3654 1581.3271 1610.6237 2972.1802 2982.2859 3001.1808 3051.8980 3076.5903 3091.4212 3098.5601 3109.3132 3114.0654 3122.1970 3129.4984 3150.3680 3167.1478 3546.2865 3.4472 3.2628 1.0462 1.0715 3.0085 3.1191 1.9461 2.2982 1.8536 1.3627 1.8257 2.6176 2.8382 2.7694 3.1659 4.3113 3.6167 3.8995 5.1744 2.1647 1.5761 4.1804 3.5827 1.3212 2.3666 1.4820 1.3864 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