Gaussian 09 GINC-KIMIK2034 CBGUSER 000222481 EM64L-G09RevD.01 30-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 160.14939999999996 0 1 AuxInfo=1/0/N:8,6,7,5,10,9,11,4,2,3,1/E:(2,3)/CRV:7.3,10.1/rA:27SOO1CCCCCCCC3HHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s4;s5;s1;s9;s2s3s10;s5;s5;s6;s6;s6;s7;s7;s7;s9;s9;s8;s8;s8;s10;s10;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21527.inp" -scrdir="/scratch/" chk=000222481.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 000222481 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 32 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 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 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 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 4 9 11 27 11 5 6 7 8 12 13 14 15 16 17 18 19 22 23 24 10 20 21 11 25 26 1.859 1.8232 1.3791 0.9939 1.2078 1.534 1.524 1.5231 1.5249 1.1091 1.1115 1.0977 1.097 1.0987 1.0977 1.0984 1.0991 1.0961 1.0981 1.0961 1.5196 1.1085 1.1068 1.4998 1.116 1.1177 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 11 1 1 1 5 5 6 4 4 4 8 8 12 4 4 4 14 14 15 4 4 4 17 17 18 5 5 5 22 22 23 1 1 1 10 10 20 9 9 9 11 11 25 2 2 3 1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 9 27 5 6 7 6 7 7 8 12 13 12 13 13 14 15 16 15 16 16 17 18 19 18 19 19 22 23 24 23 24 24 10 20 21 20 21 21 11 25 26 25 26 26 3 10 10 104.9053 112.8104 110.2845 107.9422 102.6496 110.7297 113.2885 111.5428 114.7959 110.0112 108.4027 109.3032 108.9694 104.8824 111.3081 112.7228 111.9088 106.9473 106.7018 106.8955 110.9004 112.3106 112.3714 107.0161 106.8253 107.0894 110.9017 112.0309 111.8781 107.3177 107.3856 107.0683 106.3432 111.0026 109.6825 111.2977 111.6697 106.8925 110.876 111.5416 111.337 109.9137 108.6994 104.248 119.5316 109.5013 130.9642 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 4 4 4 27 27 1 1 1 6 6 6 7 7 7 1 1 1 5 5 5 7 7 7 1 1 1 5 5 5 6 6 6 4 4 4 12 12 12 13 13 13 1 1 1 20 20 20 21 21 21 9 9 25 25 26 26 1 1 1 1 1 1 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 4 4 4 9 9 9 11 11 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 5 6 7 10 20 21 3 10 8 12 13 8 12 13 8 12 13 14 15 16 14 15 16 14 15 16 17 18 19 17 18 19 17 18 19 22 23 24 22 23 24 22 23 24 11 25 26 11 25 26 11 25 26 2 3 2 3 2 3 -57.4726 63.6139 -178.4659 -153.5717 -32.372 85.5259 -0.3031 179.1457 -58.7865 64.9781 179.1352 -178.1954 -54.4308 59.7263 55.6235 179.3881 -66.4548 174.0521 -65.7791 54.7537 -65.1392 55.0297 175.5624 62.0093 -177.8219 -57.2891 177.8938 -62.4167 58.4063 58.9844 178.6739 -60.5031 -66.7634 52.9261 173.7491 177.2939 57.4082 -62.8366 53.1537 -66.732 173.0231 -60.9355 179.1788 58.934 174.5887 -62.5601 53.4336 53.5782 176.4294 -67.5769 -65.7946 57.0566 173.0504 164.4042 -16.2309 40.6158 -140.0193 -72.8983 106.4666 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 142 162 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 27 27 27 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= 5253 NPrTT= 25478 LenC2= 4884 LenP2D= 16149. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 4.47D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 142 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00050 0.00247 0.00300 0.00424 0.00459 0.00498 0.00550 0.00823 0.01965 0.03323 0.03515 0.04282 0.04727 0.04914 0.05070 0.05255 0.05444 0.05526 0.05538 0.05557 0.05633 0.05709 0.05746 0.06189 0.07168 0.08985 0.09499 0.10910 0.12725 0.12837 0.13439 0.14255 0.15802 0.15971 0.16000 0.16002 0.16007 0.16020 0.16097 0.16155 0.16264 0.16761 0.17242 0.19436 0.21428 0.22019 0.22888 0.23684 0.24903 0.25904 0.28830 0.29853 0.30065 0.30294 0.30634 0.31745 0.31907 0.32301 0.32490 0.32524 0.32800 0.32923 0.33577 0.33820 0.33866 0.33918 0.33955 0.34028 0.34050 0.34171 0.34237 0.35784 0.48650 0.49385 0.95286 RFO step: Lambda=-2.62054004D-08. 1 2 3 0.00167833 0.00000174 0.00000000 0.00000147 0.00000028 0.00000028 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 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 3.67145 3.57239 2.65242 1.88184 2.36300 2.93513 2.91797 2.91975 2.91433 2.09374 2.09970 2.09438 2.08838 2.08532 2.09212 2.08787 2.08503 2.08876 2.08828 2.08769 2.90242 2.08242 2.08245 2.86618 2.09165 2.09199 1.78703 1.90614 1.93616 1.90391 1.80881 1.92451 1.96030 1.92671 2.02937 1.89627 1.86373 1.91060 1.90960 1.84513 1.91648 1.95083 1.93622 1.87501 1.89294 1.89040 1.91156 1.93502 1.95255 1.88639 1.89000 1.88654 1.92737 1.93111 1.95137 1.89272 1.87770 1.88147 1.87970 1.91126 1.91199 1.92900 1.93280 1.89899 1.95669 1.94175 1.93580 1.89001 1.88918 1.84606 2.12948 1.93335 2.22035 -0.95374 1.16954 -3.06107 -2.99700 -0.89859 1.18277 -0.00295 3.13494 -1.03447 1.12939 3.11217 3.13755 -0.98177 1.00101 0.98069 -3.13863 -1.15585 3.06989 -1.13420 0.97770 -1.08298 0.99612 3.10802 1.09325 -3.11084 -0.99894 3.12002 -1.08300 1.02432 1.02908 3.10925 -1.06662 -1.12654 0.95362 3.06094 3.05061 0.95489 -1.14249 0.89415 -1.20157 2.98423 -1.12029 3.06718 0.96979 3.13739 -1.02643 1.02331 1.05021 -3.11361 -1.06387 -1.05553 1.06384 3.11358 3.10851 -0.03703 0.95969 -2.18585 -1.03394 2.10371 -0.00004 0.00000 -0.00001 0.00000 -0.00001 -0.00003 0.00001 0.00003 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00008 -0.00005 0.00003 0.00003 0.00002 0.00004 -0.00003 0.00006 -0.00001 -0.00002 -0.00001 0.00000 -0.00002 -0.00002 -0.00002 -0.00002 -0.00001 0.00000 -0.00002 -0.00002 -0.00002 0.00001 0.00000 -0.00001 -0.00004 0.00001 -0.00007 -0.00008 0.00005 0.00005 -0.00001 -0.00002 0.00002 -0.00009 0.00000 -0.00003 0.00003 0.00000 0.00000 -0.00001 -0.00003 0.00000 -0.00001 0.00001 0.00002 0.00001 0.00002 -0.00010 -0.00001 0.00004 0.00002 0.00003 0.00001 0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00010 0.00006 -0.00009 -0.00006 -0.00005 0.00004 -0.00008 0.00009 -0.00013 0.00000 -0.00002 0.00014 -0.00008 0.00006 0.00002 0.00024 0.00028 0.00019 0.00054 0.00056 0.00058 0.00003 -0.00023 0.00026 0.00024 0.00023 0.00017 0.00015 0.00014 0.00029 0.00027 0.00026 -0.00043 -0.00044 -0.00043 -0.00035 -0.00036 -0.00035 -0.00040 -0.00041 -0.00040 -0.00058 -0.00058 -0.00062 -0.00064 -0.00064 -0.00068 -0.00057 -0.00056 -0.00061 0.00067 0.00064 0.00065 0.00071 0.00068 0.00069 0.00072 0.00069 0.00070 -0.00069 -0.00067 -0.00052 -0.00079 -0.00077 -0.00062 -0.00076 -0.00075 -0.00060 -0.00144 -0.00171 -0.00150 -0.00177 -0.00166 -0.00193 -0.00019 0.00000 -0.00002 -0.00002 -0.00003 -0.00015 0.00008 0.00008 -0.00004 0.00003 0.00001 -0.00002 0.00000 0.00000 -0.00003 0.00000 0.00003 -0.00002 -0.00001 0.00000 0.00012 -0.00006 0.00000 -0.00005 0.00002 -0.00002 0.00004 0.00000 -0.00001 -0.00005 0.00003 0.00004 -0.00009 0.00007 -0.00007 0.00009 -0.00004 0.00000 0.00003 -0.00001 0.00013 0.00002 0.00003 -0.00004 -0.00011 -0.00003 0.00005 -0.00001 0.00007 0.00001 -0.00009 -0.00003 0.00004 0.00008 -0.00005 0.00001 0.00002 -0.00010 -0.00011 0.00010 -0.00009 0.00007 -0.00002 0.00005 0.00004 -0.00018 0.00012 0.00001 0.00003 -0.00002 0.00002 -0.00001 -0.00001 -0.00055 -0.00054 -0.00046 -0.00269 -0.00261 -0.00255 0.00008 0.00028 0.00021 0.00024 0.00025 0.00025 0.00028 0.00029 0.00020 0.00022 0.00023 -0.00067 -0.00063 -0.00064 -0.00069 -0.00064 -0.00066 -0.00073 -0.00068 -0.00069 -0.00102 -0.00098 -0.00098 -0.00098 -0.00095 -0.00095 -0.00102 -0.00098 -0.00099 0.00117 0.00109 0.00119 0.00110 0.00102 0.00112 0.00110 0.00101 0.00112 0.00012 0.00003 -0.00003 0.00002 -0.00007 -0.00013 -0.00007 -0.00016 -0.00023 0.00105 0.00126 0.00125 0.00146 0.00125 0.00146 -0.00027 -0.00005 0.00001 0.00001 -0.00002 -0.00011 0.00005 0.00014 -0.00005 0.00001 0.00000 -0.00002 -0.00002 -0.00002 -0.00005 -0.00002 0.00002 -0.00002 -0.00004 -0.00002 0.00010 -0.00004 0.00000 -0.00006 -0.00002 -0.00001 -0.00003 -0.00009 0.00004 0.00001 0.00002 0.00002 -0.00007 -0.00002 -0.00007 0.00006 0.00000 0.00001 0.00003 -0.00003 0.00011 0.00002 0.00002 -0.00003 -0.00009 -0.00002 0.00007 -0.00012 0.00006 0.00006 -0.00006 -0.00001 0.00004 0.00009 -0.00008 0.00002 0.00002 -0.00010 0.00000 0.00016 -0.00019 0.00001 -0.00006 0.00009 -0.00004 -0.00009 0.00000 0.00001 0.00001 0.00012 -0.00006 0.00005 0.00001 -0.00031 -0.00026 -0.00027 -0.00216 -0.00206 -0.00197 0.00011 0.00005 0.00047 0.00048 0.00047 0.00042 0.00043 0.00043 0.00049 0.00050 0.00049 -0.00111 -0.00106 -0.00107 -0.00104 -0.00100 -0.00101 -0.00113 -0.00108 -0.00109 -0.00160 -0.00156 -0.00160 -0.00163 -0.00158 -0.00163 -0.00159 -0.00155 -0.00159 0.00184 0.00172 0.00184 0.00180 0.00169 0.00181 0.00181 0.00170 0.00182 -0.00057 -0.00064 -0.00056 -0.00076 -0.00084 -0.00075 -0.00084 -0.00091 -0.00083 -0.00039 -0.00045 -0.00026 -0.00031 -0.00041 -0.00046 3.67118 3.57234 2.65243 1.88185 2.36298 2.93501 2.91801 2.91989 2.91428 2.09375 2.09970 2.09436 2.08836 2.08529 2.09207 2.08785 2.08505 2.08874 2.08824 2.08767 2.90252 2.08238 2.08245 2.86611 2.09163 2.09198 1.78699 1.90606 1.93620 1.90392 1.80883 1.92453 1.96023 1.92669 2.02930 1.89633 1.86373 1.91061 1.90964 1.84510 1.91658 1.95085 1.93623 1.87498 1.89285 1.89038 1.91163 1.93491 1.95261 1.88645 1.88993 1.88653 1.92742 1.93120 1.95130 1.89274 1.87772 1.88137 1.87969 1.91142 1.91180 1.92901 1.93273 1.89907 1.95665 1.94165 1.93580 1.89002 1.88919 1.84618 2.12942 1.93339 2.22036 -0.95405 1.16928 -3.06134 -2.99916 -0.90065 1.18080 -0.00284 3.13499 -1.03400 1.12987 3.11264 3.13797 -0.98134 1.00143 0.98118 -3.13813 -1.15536 3.06878 -1.13526 0.97663 -1.08402 0.99512 3.10701 1.09213 -3.11192 -1.00003 3.11843 -1.08455 1.02272 1.02746 3.10766 -1.06825 -1.12813 0.95208 3.05935 3.05245 0.95662 -1.14065 0.89595 -1.19988 2.98604 -1.11848 3.06888 0.97161 3.13682 -1.02708 1.02275 1.04945 -3.11445 -1.06462 -1.05636 1.06293 3.11275 3.10812 -0.03748 0.95943 -2.18616 -1.03435 2.10324 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000042 0.000008 0.005705 0.001678 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.286978e-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 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 4 9 11 27 11 5 6 7 8 12 13 14 15 16 17 18 19 22 23 24 10 20 21 11 25 26 1.9428 1.8904 1.4036 0.9958 1.2504 1.5532 1.5441 1.5451 1.5422 1.108 1.1111 1.1083 1.1051 1.1035 1.1071 1.1049 1.1034 1.1053 1.1051 1.1048 1.5359 1.102 1.102 1.5167 1.1069 1.107 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 4 11 1 1 1 5 5 6 4 4 4 8 8 12 4 4 4 14 14 15 4 4 4 17 17 18 5 5 5 22 22 23 1 1 1 10 10 20 9 9 9 11 11 25 2 2 3 1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 9 27 5 6 7 6 7 7 8 12 13 12 13 13 14 15 16 15 16 16 17 18 19 18 19 19 22 23 24 23 24 24 10 20 21 20 21 21 11 25 26 25 26 26 3 10 10 102.3891 109.214 110.9337 109.086 103.6369 110.2663 112.3168 110.3926 116.2742 108.6485 106.784 109.4696 109.4122 105.718 109.806 111.7741 110.9371 107.4301 108.4577 108.3121 109.5243 110.8688 111.8729 108.0823 108.2888 108.0908 110.4304 110.6444 111.8055 108.4449 107.5842 107.8004 107.6988 109.5071 109.5491 110.5236 110.741 108.8039 112.1101 111.254 110.9133 108.2895 108.2419 105.7717 122.0103 110.7726 127.2167 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 9 4 4 4 27 27 1 1 1 6 6 6 7 7 7 1 1 1 5 5 5 7 7 7 1 1 1 5 5 5 6 6 6 4 4 4 12 12 12 13 13 13 1 1 1 20 20 20 21 21 21 9 9 25 25 26 1 1 1 1 1 1 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 10 10 10 10 10 4 4 4 9 9 9 11 11 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 5 6 7 10 20 21 3 10 8 12 13 8 12 13 8 12 13 14 15 16 14 15 16 14 15 16 17 18 19 17 18 19 17 18 19 22 23 24 22 23 24 22 23 24 11 25 26 11 25 26 11 25 26 2 3 2 3 2 -54.6451 67.0095 -175.3864 -171.7156 -51.4856 67.7675 -0.1691 179.6188 -59.271 64.7094 178.3141 179.7683 -56.2512 57.3535 56.1895 -179.8301 -66.2254 175.8918 -64.9847 56.018 -62.0499 57.0735 178.0763 62.6388 -178.2377 -57.235 178.7641 -62.0513 58.6892 58.9622 178.1468 -61.1127 -64.5461 54.6385 175.379 174.787 54.7114 -65.4601 51.2308 -68.8448 170.9837 -64.188 175.7364 55.565 179.7589 -58.8103 58.6311 60.1726 -178.3966 -60.9552 -60.4773 60.9535 178.3949 178.1045 -2.1215 54.9861 -125.2398 -59.2406 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.14939999999996 AuxInfo=1/0/N:8,6,7,5,10,9,11,4,2,3,1/E:(2,3)/CRV:7.3,10.1/rA:27SOO1CCCCCCCC3HHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s4;s5;s1;s9;s2s3s10;s5;s5;s6;s6;s6;s7;s7;s7;s9;s9;s8;s8;s8;s10;s10;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.026021 0.000000 4.661589 2.236673 0.000000 1.859038 6.495973 5.592807 0.000000 2.790439 6.918960 5.709751 1.534014 0.000000 2.743044 6.527656 5.415438 1.524032 2.516129 0.000000 2.648756 7.622151 6.982272 1.523079 2.553514 2.519351 0.000000 3.224335 7.328459 6.363571 2.576922 1.524885 3.905448 3.064475 0.000000 1.823180 3.676929 2.896116 2.919527 3.259868 3.280504 4.198933 3.837045 0.000000 2.681871 2.352031 2.466400 4.182441 4.744486 4.385591 5.272263 5.216053 1.519619 0.000000 4.061481 1.379088 1.207806 5.328770 5.663977 5.315607 6.575595 6.196788 2.486516 1.499752 0.000000 3.022081 6.318437 4.869745 2.178903 1.109064 2.721532 3.505359 2.161805 2.817684 4.333785 5.003077 0.000000 3.772084 7.894645 6.532672 2.159914 1.111514 2.739671 2.841871 2.159319 4.258221 5.745743 6.598792 1.760316 0.000000 3.741683 7.563060 6.306688 2.177979 2.819802 1.097745 2.802546 4.251305 4.300170 5.461466 6.319716 3.124963 2.587295 0.000000 3.006050 5.918478 4.554592 2.194948 2.760806 1.097037 3.490161 4.199313 2.877717 3.972152 4.638816 2.502978 3.064690 1.763690 0.000000 2.893062 6.455477 5.621476 2.186211 3.485574 1.098737 2.775196 4.746672 3.596394 4.375871 5.375665 3.727502 3.769817 1.762251 1.763896 0.000000 3.667474 8.575043 7.755978 2.172008 2.811444 2.834824 1.097709 3.386950 5.063164 6.233680 7.462969 3.824269 2.655079 2.676500 3.844840 3.201815 0.000000 2.850444 7.626676 7.201176 2.190052 3.516468 2.748388 1.098365 4.089415 4.502909 5.325829 6.686383 4.350602 3.829114 3.099098 3.769809 2.549642 1.765513 0.000000 2.811972 7.816449 7.342937 2.191398 2.846050 3.487457 1.099142 2.768151 4.459576 5.486212 6.848704 3.851913 3.266416 3.837227 4.353302 3.768774 1.763960 1.767500 0.000000 2.449773 4.044593 2.721459 2.905286 3.186932 2.785286 4.348055 4.132878 1.108485 2.182116 2.710529 2.549112 3.997107 3.718888 2.074485 3.193033 5.053241 4.665210 4.835587 0.000000 2.430701 3.961058 3.043430 3.342513 3.191121 3.954046 4.619646 3.444916 1.106810 2.185496 2.811549 2.614249 4.220643 4.865489 3.531443 4.472019 5.423622 5.120831 4.705078 1.779543 0.000000 4.188052 7.822365 6.691004 3.519414 2.172373 4.686350 4.084233 1.096064 4.473594 5.873070 6.671168 2.463461 2.508671 4.921271 4.828984 5.623469 4.251204 5.138838 3.803205 4.685749 3.872323 0.000000 2.791573 6.599414 5.890313 2.847015 2.188010 4.243882 3.389847 1.098124 3.346247 4.560441 5.582422 2.568217 3.092286 4.820074 4.459590 4.946292 3.991345 4.259368 2.939807 3.913173 2.853869 1.767425 0.000000 3.664712 8.154903 7.331108 2.884404 2.184562 4.284203 2.790275 1.096082 4.657168 5.962905 7.073160 3.087631 2.510260 4.503800 4.808056 5.025176 2.956563 3.821790 2.245321 4.993925 4.388865 1.766550 1.764606 0.000000 2.903422 2.489325 3.246086 4.644662 5.180447 5.126868 5.538817 5.351877 2.190877 1.115958 2.152842 4.895600 6.251274 6.212796 4.867332 5.101699 6.570844 5.579711 5.543211 3.118043 2.537870 6.019856 4.519227 6.016972 0.000000 2.815094 2.716001 3.085795 4.271460 5.144632 4.246872 5.210579 5.772620 2.189639 1.117709 2.138545 4.862675 6.074369 5.325772 3.937869 3.961245 6.176689 5.040589 5.541316 2.598866 3.117704 6.547725 5.200702 6.403659 1.763127 0.000000 5.924946 0.993859 2.363572 7.300102 7.630301 7.243885 8.495612 8.069897 4.448373 3.249363 1.988057 6.934077 8.568686 8.239476 6.536793 7.205272 9.414918 8.529004 8.720933 4.674260 4.639373 8.480730 7.369678 8.949721 3.450285 3.612563 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1.07361 1.08421 1.09701 1.11104 1.12127 1.15081 1.15239 1.17731 1.20017 1.22492 1.27859 1.31440 1.36835 1.39406 1.53869 1.68300 5.19361 5.20315 5.35875 7.47622 22.38884 22.48045 22.55183 22.61028 22.64495 22.65083 22.66182 22.67628 41.44942 41.52846 191.72806 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -88.05929 -18.80445 -18.76920 -10.03912 -9.93671 -9.92372 -9.92205 -9.89567 -9.88557 -9.88411 -9.87484 -7.66314 -5.68662 -5.68112 -5.67181 -1.03718 -0.94835 -0.77415 -0.73921 -0.67296 -0.65885 -0.62810 -0.58619 -0.56328 -0.53299 -0.48268 -0.45345 -0.44100 -0.41929 -0.41103 -0.40616 -0.39251 -0.39114 -0.36860 -0.35506 -0.34938 -0.33891 -0.33714 -0.32281 -0.31482 -0.30836 -0.29873 -0.28944 -0.28460 -0.27992 -0.25377 -0.23781 -0.18091 -0.04347 0.02438 0.03760 0.04880 0.07400 0.09251 0.09945 0.11119 0.11631 0.12644 0.13261 0.14833 0.15294 0.16527 0.17028 0.17565 0.18085 0.18425 0.18835 0.19281 0.19649 0.20431 0.20935 0.21105 0.22381 0.24426 0.24481 0.25733 0.26598 0.27541 0.28573 0.30485 0.32590 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4.443093 5.307516 5.100896 4.683763 1.792080 0.000000 4.298161 7.641277 6.332451 3.567505 2.188647 4.728855 4.150115 1.105323 4.469602 5.711309 6.441187 2.467122 2.550196 4.904419 4.860649 5.672174 4.302059 5.208223 3.872631 4.922758 3.696515 0.000000 2.871336 6.489299 5.639103 2.864628 2.191179 4.288117 3.408740 1.105071 3.378500 4.421073 5.417677 2.583781 3.102262 4.813785 4.507553 4.994870 4.001140 4.284405 2.948815 4.118914 2.825942 1.793277 0.000000 3.832790 8.163589 7.178777 2.962328 2.205584 4.352561 2.872257 1.104758 4.747318 5.965856 7.031236 3.106564 2.515087 4.503522 4.872119 5.097656 3.015039 3.918800 2.333360 5.255393 4.323887 1.783267 1.785524 0.000000 2.948342 2.611985 3.189064 4.704606 5.060798 5.374353 5.657760 5.109784 2.194679 1.106853 2.139910 4.733916 6.149617 6.426839 5.093403 5.504616 6.665302 5.812899 5.571275 3.107430 2.551599 5.675029 4.211286 5.853024 0.000000 2.941561 2.644035 3.165904 4.594138 5.324566 4.780288 5.600826 5.834712 2.190513 1.107033 2.139424 4.967179 6.301148 5.879343 4.417145 4.643968 6.583856 5.510170 5.818061 2.543330 3.106532 6.521647 5.149760 6.553809 1.765430 0.000000 6.043154 0.995829 2.397156 7.474565 7.633893 7.618847 8.727709 7.940756 4.495246 3.272893 1.970217 6.889931 8.591479 8.609754 6.897300 7.743835 9.626832 8.862178 8.858610 4.701272 4.693353 8.212074 7.201357 8.887129 3.533934 3.553859 0.000000 1.7589697 0.3808685 0.3687794 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= 148 148 148 148 148 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 5253 NPrTT= 25478 LenC2= 4859 LenP2D= 15952. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 4.51D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 148 148 148 148 148 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -861.931154174668 -861.960077039919 -0.028922865251 -862.187264697276 -0.227187657357 -861.960103614668 0.227161082608 -862.255771729453 -0.295668114785 -862.276783171330 -0.021011441877 -862.277458434398 -0.000675263067 -862.277483849811 -0.000025415413 -862.277336829374 0.000147020437 -862.277336908872 -0.000000079498 -862.277337075381 -0.000000166509 -862.277337145730 -0.000000070349 -862.277337152980 -0.000000007250 -862.277337154044 -0.000000001064 -862.277337154109 -0.000000000066 -862.277337154115 -0.000000000005 -862.277337154 16 8.594779546831e+02 -3.515251376895e+03 1.050536137935e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942779. IVT= 87904 IEndB= 87904 NGot= 939524096 MDV= 875302718 LenX= 875302718 LenY= 875279777 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.05744764e-01 -6.56293441e-02 9.99532804e-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 27 16 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.000816594 -0.005445114 -0.031324638 -0.018289884 -0.005464664 -0.024703405 0.007546595 0.016356864 0.067805361 -0.000073075 -0.001464332 0.008728839 0.004043193 0.004611048 0.008804344 0.002506990 -0.010277725 0.005849257 0.011999891 -0.001154679 -0.004737662 0.001117214 0.006923343 -0.002439161 -0.002898591 0.008162986 0.015333830 0.000798760 -0.003172889 -0.007701925 -0.007613204 -0.011137271 -0.048825904 -0.000876715 -0.001911710 -0.001216168 0.000234755 -0.001477770 -0.000513233 0.005942811 0.001168027 0.004517908 -0.003546638 0.002870660 0.003153790 -0.000385716 -0.002383515 -0.003944300 0.004420540 -0.000185619 0.005036836 -0.003021834 -0.003991419 -0.000642705 -0.001039358 0.002499829 -0.002179918 -0.001899336 -0.000547331 -0.004152551 -0.002483830 -0.001707302 -0.000210358 0.001169370 0.004957986 0.003937245 -0.004007570 -0.001303154 -0.002576296 0.005149418 -0.000344844 -0.002239891 -0.001064210 -0.001168253 0.007082525 0.000209539 0.005352109 0.003726475 0.002877479 0.000234736 0.003431707 0.067805361 0.011579140 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -862.289416246641 -862.289426788156 -0.000010541516 -862.289426759231 0.000000028925 -862.289426816936 -0.000000057705 -862.289426826909 -0.000000009973 -862.289426830025 -0.000000003116 -862.289426830079 -0.000000000054 -862.289426830075 0.000000000003 -862.289426830 8 8.588320052120e+02 -3.484333353515e+03 1.035493613348e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942779. IVT= 87904 IEndB= 87904 NGot= 939524096 MDV= 875302718 LenX= 875302718 LenY= 875279777 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.063576 -18.815307 -18.773816 -10.045150 -9.943670 -9.926897 -9.925756 -9.898057 -9.888769 -9.888462 -9.879457 -7.664553 -5.688044 -5.683290 -5.673466 -1.021915 -0.942230 -0.757874 -0.732612 -0.666814 -0.652619 -0.622768 -0.581937 -0.561692 -0.529952 -0.476300 -0.448530 -0.441202 -0.420403 -0.407132 -0.403948 -0.386303 -0.384168 -0.366322 -0.353753 -0.348651 -0.341171 -0.336749 -0.323923 -0.317007 -0.305626 -0.298570 -0.288339 -0.281928 -0.281800 -0.253881 -0.239093 -0.182629 -0.056433 0.005110 0.022221 0.037074 0.071223 0.091161 0.097305 0.109207 0.116283 0.123112 0.130545 0.144109 0.151312 0.157899 0.162752 0.170308 0.175565 0.179465 0.183108 0.186534 0.192586 0.197416 0.199985 0.211217 0.222166 0.232201 0.241789 0.254476 0.259802 0.268903 0.285198 0.305083 0.322460 0.328734 0.337419 0.342001 0.362215 0.364402 0.374082 0.384772 0.390450 0.401693 0.426341 0.445180 0.464232 0.481658 0.486848 0.492737 0.505691 0.531872 0.572296 0.604567 0.613466 0.631803 0.658072 0.665610 0.690523 0.765803 0.782767 0.793460 0.850192 0.860625 0.892234 0.905399 0.909243 0.952718 0.960237 0.976074 1.014857 1.025834 1.052919 1.062940 1.075715 1.088852 1.096344 1.106305 1.146436 1.149381 1.165234 1.194926 1.220705 1.263386 1.296455 1.359287 1.379623 1.557817 1.669073 5.186106 5.188783 5.338561 7.450348 22.373467 22.476210 22.545527 22.605474 22.636833 22.644219 22.651589 22.664773 41.445764 41.514923 191.691090 121.096219 29.116189 29.117267 15.958110 15.961772 15.955869 15.957460 15.958203 15.956315 15.956468 15.957364 18.392768 17.452392 17.460230 17.473079 2.511291 2.856356 1.449275 1.449267 1.470182 1.735108 1.345908 1.912679 1.404181 1.682178 1.432956 1.646010 1.046365 1.998538 1.358147 0.992111 1.172140 1.274540 1.154153 1.285331 1.348526 1.969992 1.052805 1.191570 1.163349 1.170851 1.512261 1.332705 1.808804 1.937625 1.716484 2.410173 1.854438 2.275145 1.853358 2.183135 1.617064 1.104399 1.055747 1.130332 1.119579 1.111795 1.233507 1.148848 1.127571 1.947984 1.266763 1.363208 1.239031 1.482392 1.111055 1.159430 1.208551 1.076164 1.228093 1.188158 1.345240 1.321259 1.524689 1.481963 1.257004 1.303161 1.195194 1.476656 1.719066 1.461938 1.302876 1.488071 1.468879 1.719462 2.224941 1.702990 2.257368 1.931302 1.896109 2.213146 2.225608 2.109100 1.974074 3.099502 2.052682 2.439180 2.343922 2.013784 2.563296 2.459915 2.692801 2.545374 2.421111 2.375193 2.924601 2.576556 2.610388 2.840228 2.783575 2.924627 3.059668 2.916917 3.174720 3.074419 3.006477 2.864952 2.782804 2.745062 2.686777 2.588559 2.672178 2.643889 2.664846 2.696273 2.621515 2.824796 2.730312 2.650785 2.738486 2.690925 2.755171 2.831546 4.822521 5.169231 13.842443 13.893522 13.872591 29.725722 57.404346 57.416643 57.403290 57.407111 57.391841 57.380631 57.387116 57.373971 105.854768 105.843258 495.212117 8.588320052120D+02 PT1396.400S 2017-11-30T17:28:09.000+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 26 27 S O O C C C C C C C C H H H H H H H H H H H H H H H H 0.187579 -0.418685 -0.209346 -0.072375 -0.331396 -0.673629 -0.725106 -0.709369 -0.674540 -0.455897 0.179345 0.217483 0.202962 0.216149 0.217913 0.237376 0.217690 0.236123 0.244116 0.263160 0.269220 0.215931 0.235177 0.222291 0.264048 0.269088 0.374693 0.00000 -9.92690 -9.92576 -9.89806 -9.88877 -9.88846 -9.87946 -7.66455 -5.68804 -5.68329 -5.67347 -1.02191 -0.94223 -0.75787 -0.73261 -0.66681 -0.65262 -0.62277 -0.58194 -0.56169 -0.52995 -0.47630 -0.44853 -0.44120 -0.42040 -0.40713 -0.40395 -0.38630 -0.38417 -0.36632 -0.35375 -0.34865 -0.34117 -0.33675 -0.32392 -0.31701 -0.30563 -0.29857 -0.28834 -0.28193 -0.28180 -0.25388 -0.23909 -0.18263 -0.05643 0.00511 0.02222 0.03707 0.07122 0.09116 0.09730 0.10921 0.11628 0.12311 0.13055 0.14411 0.15131 0.15790 0.16275 0.17031 0.17557 0.17946 0.18311 0.18653 0.19259 0.19742 0.19998 0.21122 0.22217 0.23220 0.24179 0.25448 0.25980 0.26890 0.28520 0.30508 0.32246 0.32873 0.33742 0.34200 0.36221 0.36440 0.37408 0.38477 0.39045 0.40169 0.42634 0.44518 0.46423 0.48166 0.48685 0.49274 0.50569 0.53187 0.57230 0.60457 0.61347 0.63180 0.65807 0.66561 0.69052 0.76580 0.78277 0.79346 0.85019 0.86062 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33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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|26 H 1S|2S|27 H 1S|2S 0.74105 1.22734 0.97795 1.00841 1.06521 0.89126 1.78839 1.81052 1.79599 0.21283 0.20968 0.21216 0.56672 0.84657 0.65768 0.34276 0.93284 0.58703 1.13238 0.85936 0.95534 0.88957 0.98888 1.25754 1.19574 0.20425 0.50415 0.42554 1.13255 0.85916 0.97823 0.85265 1.30647 1.01854 1.04808 0.45440 0.35863 0.22780 1.17456 0.81401 0.71837 0.64236 0.78721 0.88036 0.82963 0.09769 0.06860 0.02694 1.17432 0.81422 0.72393 0.61661 0.91994 0.84763 0.88035 0.17439 0.04010 0.14155 1.17427 0.81426 0.72509 0.68684 0.91907 0.89216 0.88857 0.21370 0.18197 0.16219 1.17425 0.81428 0.72326 0.70508 0.87059 0.92876 0.90736 0.14673 0.23024 0.20245 1.17424 0.81436 0.72311 0.69276 0.92460 0.88062 0.90152 0.23597 0.16513 0.18720 1.17431 0.81424 0.71550 0.77407 0.81053 0.94689 0.88611 0.09404 0.27235 0.15025 1.17422 0.81420 0.72503 0.63918 0.84193 0.94207 0.90930 0.05042 0.19876 0.15399 1.17472 0.81396 0.81233 0.23894 0.84896 0.72195 0.83885 0.09642 0.17213 0.09020 0.51549 0.26705 0.51147 0.28881 0.50856 0.28353 0.51170 0.27090 0.50904 0.25740 0.50840 0.28099 0.50906 0.26163 0.51020 0.24782 0.51023 0.22951 0.51075 0.22441 0.51069 0.27663 0.50710 0.26035 0.51225 0.26909 0.50326 0.23386 0.50269 0.23151 0.47296 0.14972 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 S O O C C C C C C C C H H H H H H H H H H H H H H H H 0.125625 -0.412744 -0.236515 -0.039726 -0.333039 -0.658132 -0.702992 -0.699514 -0.638308 -0.449109 0.191522 0.217461 0.199722 0.207911 0.217396 0.233568 0.210613 0.229307 0.241980 0.260252 0.264834 0.212680 0.232548 0.218653 0.262880 0.265801 0.377324 0.00000 1.91635822e-01 -3.84191281e-02 1.26092956e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4871 -0.0977 0.3205 0.5912 -64.5290 -76.3298 -82.1469 0.1151 4.3094 -2.4236 9.8062 -1.9946 -7.8116 0.1151 4.3094 -2.4236 -95.9175 6.9444 19.3741 -14.8610 2.8985 6.6520 1.6728 1.5168 7.0528 6.6434 -2546.2053 -546.8896 -450.0128 -25.4714 -41.7331 14.4252 -6.7292 -11.4668 -19.4410 -614.0285 -656.2173 -168.1044 -29.6226 -4.8026 12.0185 0 -862.2894268 5.182E-9 1.434E-5 7.2907026,-1.4829349,-5.8077677,0.0855387,3.203906,-1.8019022 C01 [X(C8H16O2S1)] 0.1916358 -0.0384191 0.126093 @ 0.000027461 0.000005369 0.000018776 0.000000921 -0.000004624 0.000015130 0.000002411 -0.000006314 -0.000002189 -0.000041820 0.000034832 -0.000009753 0.000012454 -0.000023094 -0.000022658 -0.000009623 0.000002580 -0.000002226 0.000029938 -0.000012082 -0.000005714 -0.000017400 -0.000006454 -0.000001471 0.000017525 -0.000008330 0.000053614 -0.000044736 -0.000010672 -0.000006739 0.000008910 0.000020220 0.000004054 0.000003162 0.000005091 -0.000005205 0.000001531 0.000005166 0.000001493 -0.000001483 -0.000011395 -0.000003600 0.000010696 0.000003409 0.000004682 -0.000002623 0.000003828 0.000010448 -0.000005280 0.000007454 -0.000020005 -0.000005270 -0.000002729 0.000006837 -0.000000809 -0.000012954 -0.000013597 -0.000004559 0.000012444 -0.000005737 0.000010470 0.000001263 -0.000014429 0.000009755 -0.000004797 -0.000017769 0.000002735 0.000004431 -0.000006498 -0.000010880 -0.000011506 -0.000015285 0.000002276 0.000002222 0.000013818 -0.000001494 0.000000805 0.000009296 0.000005733 0.000005839 0.000014728 160.14939999999996 AuxInfo=1/0/N:8,6,7,5,10,9,11,4,2,3,1/E:(2,3)/CRV:7.3,10.1/rA:27SOO1CCCCCCCC3HHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s4;s5;s1;s9;s2s3s10;s5;s5;s6;s6;s6;s7;s7;s7;s9;s9;s8;s8;s8;s10;s10;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000222481 EM64L-G09RevD.01 30-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C8H16O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 160.14939999999996 0 1 AuxInfo=1/0/N:8,6,7,5,10,9,11,4,2,3,1/E:(2,3)/CRV:7.3,10.1/rA:27SOO1CCCCCCCC3HHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s4;s5;s1;s9;s2s3s10;s5;s5;s6;s6;s6;s7;s7;s7;s9;s9;s8;s8;s8;s10;s10;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22439.inp" -scrdir="/scratch/" chk=000222481-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 000222481 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 32 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 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 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 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000350 0.000063 0.107973 0.033262 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.231283e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 727.7183189752 150 340 150 48 48 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 27 27 27 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.14939999999996 AuxInfo=1/0/N:8,6,7,5,10,9,11,4,2,3,1/E:(2,3)/CRV:7.3,10.1/rA:27SOO1CCCCCCCC3HHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s4;s5;s1;s9;s2s3s10;s5;s5;s6;s6;s6;s7;s7;s7;s9;s9;s8;s8;s8;s10;s10;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.172410 0.000000 4.744435 2.322582 0.000000 1.942845 6.715144 5.709864 0.000000 2.888495 6.984448 5.641622 1.553201 0.000000 2.849714 6.939211 5.756462 1.544120 2.541304 0.000000 2.752695 7.894696 7.138518 1.545063 2.573361 2.536566 0.000000 3.350488 7.270026 6.148315 2.628970 1.542197 3.961535 3.118103 0.000000 1.890429 3.768486 2.883274 2.987369 3.292941 3.402272 4.306898 3.881563 0.000000 2.774545 2.404280 2.481583 4.351231 4.773663 4.730897 5.490691 5.145779 1.535895 0.000000 4.179663 1.403599 1.250446 5.513646 5.688102 5.707245 6.803354 6.088247 2.532390 1.516715 0.000000 3.087999 6.337906 4.753810 2.177280 1.107957 2.734178 3.516675 2.178296 2.809009 4.310356 4.980941 0.000000 3.857345 7.981643 6.490687 2.154923 1.111113 2.714812 2.829132 2.179904 4.284270 5.798742 6.649496 1.768938 0.000000 3.847759 7.971156 6.630700 2.184574 2.797526 1.108298 2.799729 4.248002 4.403334 5.791753 6.699378 3.100100 2.505727 0.000000 3.087953 6.314247 4.914158 2.207172 2.785860 1.105124 3.511985 4.252477 2.973399 4.295286 5.030579 2.516056 3.050959 1.784205 0.000000 2.990326 7.016304 6.117717 2.195405 3.509945 1.103501 2.771043 4.806012 3.762411 4.848702 5.911757 3.747396 3.739831 1.794563 1.790344 0.000000 3.771551 8.834107 7.885939 2.180881 2.807416 2.811264 1.107101 3.421636 5.147940 6.440504 7.674900 3.809896 2.612400 2.619432 3.828279 3.160655 0.000000 2.923646 7.989169 7.451297 2.196392 3.533919 2.750478 1.104855 4.149180 4.616519 5.618385 6.999018 4.353993 3.812820 3.107743 3.774801 2.524484 1.790445 0.000000 2.903818 7.996443 7.398469 2.207898 2.858876 3.509759 1.103353 2.815562 4.553641 5.619469 6.979008 3.860399 3.258799 3.830554 4.379006 3.775481 1.791565 1.787506 0.000000 2.485822 4.098281 2.837354 3.062992 3.431368 2.953528 4.504628 4.382718 1.101968 2.181760 2.795104 2.801501 4.236277 3.912536 2.243567 3.308537 5.214272 4.756618 4.987960 0.000000 2.486412 4.084473 2.867309 3.217001 2.984838 3.842978 4.566215 3.327433 1.101985 2.184524 2.800815 2.340833 3.990614 4.695418 3.390572 4.443093 5.307517 5.100896 4.683763 1.792079 0.000000 4.298161 7.641277 6.332452 3.567505 2.188648 4.728855 4.150115 1.105323 4.469603 5.711310 6.441187 2.467123 2.550196 4.904420 4.860649 5.672174 4.302059 5.208223 3.872630 4.922758 3.696516 0.000000 2.871336 6.489298 5.639104 2.864628 2.191180 4.288117 3.408740 1.105072 3.378500 4.421072 5.417676 2.583781 3.102262 4.813786 4.507552 4.994871 4.001141 4.284406 2.948815 4.118913 2.825942 1.793278 0.000000 3.832789 8.163588 7.178777 2.962328 2.205585 4.352560 2.872258 1.104757 4.747319 5.965856 7.031235 3.106564 2.515087 4.503523 4.872118 5.097656 3.015040 3.918800 2.333360 5.255393 4.323887 1.783267 1.785524 0.000000 2.948342 2.611984 3.189065 4.704605 5.060798 5.374353 5.657760 5.109784 2.194679 1.106853 2.139909 4.733916 6.149616 6.426839 5.093402 5.504616 6.665302 5.812899 5.571274 3.107429 2.551598 5.675029 4.211285 5.853023 0.000000 2.941561 2.644035 3.165904 4.594138 5.324565 4.780287 5.600826 5.834711 2.190512 1.107033 2.139424 4.967178 6.301147 5.879343 4.417144 4.643968 6.583856 5.510170 5.818060 2.543329 3.106531 6.521646 5.149760 6.553808 1.765429 0.000000 6.043155 0.995829 2.397156 7.474566 7.633893 7.618847 8.727709 7.940757 4.495246 3.272894 1.970218 6.889931 8.591480 8.609754 6.897300 7.743835 9.626833 8.862178 8.858611 4.701272 4.693353 8.212075 7.201357 8.887129 3.533935 3.553859 0.000000 C8H16O2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.14939999999996 AuxInfo=1/0/N:8,6,7,5,10,9,11,4,2,3,1/E:(2,3)/CRV:7.3,10.1/rA:27SOO1CCCCCCCC3HHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s4;s5;s1;s9;s2s3s10;s5;s5;s6;s6;s6;s7;s7;s7;s9;s9;s8;s8;s8;s10;s10;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.7589698 0.3808685 0.3687794 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= 5253 NPrTT= 25478 LenC2= 4859 LenP2D= 15952. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 4.51D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 148 148 148 148 148 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -861.945643244474 -861.932693876144 0.012949368330 -862.161815782031 -0.229121905887 -861.748278691704 0.413537090328 -862.252613861776 -0.504335170072 -862.287527913639 -0.034914051864 -862.289488058311 -0.001960144672 -862.289543209405 -0.000055151094 -862.289547531558 -0.000004322153 -862.289456749750 0.000090781808 -862.289456967422 -0.000000217672 -862.289456921094 0.000000046329 -862.289457042177 -0.000000121083 -862.289457062204 -0.000000020027 -862.289457062633 -0.000000000429 -862.289457062679 -0.000000000047 -862.289457062669 0.000000000010 -862.289457063 17 8.588318342397e+02 -3.484333168132e+03 1.035493557854e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=65943031. IVT= 88156 IEndB= 88156 NGot= 939524096 MDV= 875302466 LenX= 875302466 LenY= 875279525 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= 11325 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 939523672 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=65862810. 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 5.83D-15 1.19D-09 XBig12= 1.47D+02 5.05D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 5.83D-15 1.19D-09 XBig12= 2.30D+01 1.13D+00. 81 vectors produced by pass 2 Test12= 5.83D-15 1.19D-09 XBig12= 8.96D-02 3.72D-02. 81 vectors produced by pass 3 Test12= 5.83D-15 1.19D-09 XBig12= 4.54D-05 6.90D-04. 37 vectors produced by pass 4 Test12= 5.83D-15 1.19D-09 XBig12= 3.29D-09 5.85D-06. 4 vectors produced by pass 5 Test12= 5.83D-15 1.19D-09 XBig12= 3.59D-13 5.73D-08. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 365 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 111.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 144.097 -1.267 94.520 3.659 5.979 97.367 211.757 -0.628 156.161 12.562 30.708 181.644 (Enter /mnt/data/applications/G09/g09/l716.exe) PT944.800S 2017-11-30T17:32:14.000+01:00 -88.06358 -18.81531 -18.77382 -10.04515 -9.94367 -9.92689 -9.92576 -9.89807 -9.88876 -9.88848 -9.87946 -7.66455 -5.68804 -5.68329 -5.67347 -1.02191 -0.94223 -0.75788 -0.73261 -0.66682 -0.65262 -0.62277 -0.58194 -0.56169 -0.52995 -0.47630 -0.44853 -0.44120 -0.42040 -0.40714 -0.40396 -0.38631 -0.38417 -0.36633 -0.35375 -0.34865 -0.34117 -0.33675 -0.32392 -0.31701 -0.30562 -0.29857 -0.28834 -0.28193 -0.28180 -0.25388 -0.23909 -0.18263 -0.05643 0.00511 0.02222 0.03708 0.07122 0.09115 0.09730 0.10920 0.11628 0.12312 0.13054 0.14411 0.15131 0.15790 0.16274 0.17030 0.17556 0.17946 0.18310 0.18653 0.19258 0.19742 0.19999 0.21122 0.22216 0.23221 0.24179 0.25447 0.25980 0.26890 0.28519 0.30508 0.32246 0.32874 0.33742 0.34201 0.36221 0.36440 0.37408 0.38478 0.39045 0.40171 0.42635 0.44517 0.46422 0.48164 0.48685 0.49272 0.50568 0.53186 0.57227 0.60457 0.61347 0.63180 0.65807 0.66561 0.69051 0.76580 0.78277 0.79347 0.85019 0.86062 0.89222 0.90539 0.90924 0.95270 0.96023 0.97607 1.01486 1.02583 1.05291 1.06294 1.07571 1.08886 1.09635 1.10630 1.14643 1.14938 1.16525 1.19494 1.22070 1.26338 1.29646 1.35929 1.37964 1.55782 1.66908 5.18612 5.18876 5.33855 7.45035 22.37347 22.47620 22.54553 22.60547 22.63683 22.64421 22.65159 22.66476 41.44576 41.51492 191.69109 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 S O O C C C C C C C C H H H H H H H H H H H H H H H H 0.125600 -0.412750 -0.236528 -0.039487 -0.333310 -0.658418 -0.702891 -0.699491 -0.638440 -0.449010 0.191532 0.217500 0.199766 0.207985 0.217438 0.233626 0.210598 0.229280 0.241973 0.260274 0.264867 0.212687 0.232572 0.218669 0.262862 0.265777 0.377319 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 S O O C C C C C C C C 0.125600 -0.035432 -0.236528 -0.039487 0.083956 0.000631 -0.021040 -0.035563 -0.113299 0.079629 0.191532 0.00000 1.94270846e-01 -2.09046301e-04 1.28119834e-01 1.44097031e+02 -1.26728808e+00 9.45196350e+01 3.65925800e+00 5.97877140e+00 9.73667112e+01 -5.1587 -0.0013 -0.0010 0.0023 2.1190 13.8010 25.9767 32.7771 43.2431 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.2199 32.0369 43.1879 73.2211 90.8200 122.2982 176.4365 200.6787 210.9146 219.5534 237.4553 271.2052 289.8290 323.6206 366.6756 390.9343 452.8129 472.0814 507.0565 524.3767 568.8232 639.2696 720.7656 762.0366 778.3860 790.7574 869.0342 911.8855 933.9299 975.0704 989.7134 1007.7886 1032.6412 1047.5207 1070.5517 1087.9983 1135.4070 1154.2517 1189.8587 1223.8722 1230.8189 1263.9845 1267.6772 1279.0463 1335.3565 1357.5282 1375.5041 1389.0309 1393.1177 1442.3063 1452.9403 1458.5545 1463.8843 1469.8557 1473.7335 1476.2950 1486.6608 1495.4778 1665.5070 2959.3540 2970.0297 2978.8584 2984.0094 3002.0752 3016.4056 3031.3211 3051.0835 3058.7399 3072.0727 3077.8907 3082.7279 3090.3591 3093.6966 3104.3751 3513.5492 5.5622 3.8440 2.7289 3.0140 3.3568 2.0788 2.3346 1.2073 2.6776 2.8842 1.3711 1.3884 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