Gaussian 09 GINC-KIMIK2030 CBGUSER 000222480 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:8,6,4,5,10,7,9,11,2,3,1/CRV:8.3,10.1/rA:27SOO1CCCCCCCC3HHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s5;s6;s1;s9;s2s3s10;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s8;s8;s8;s10;s10;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18578.inp" -scrdir="/scratch/" chk=000222480.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 000222480 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 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 7 9 11 27 11 5 6 12 13 7 14 15 8 16 17 18 19 22 23 24 10 20 21 11 25 26 1.8249 1.8234 1.3791 0.9941 1.2072 1.5367 1.5352 1.1071 1.1071 1.5237 1.11 1.11 1.5268 1.1079 1.1079 1.1051 1.1051 1.096 1.096 1.096 1.5192 1.1073 1.1073 1.5003 1.1171 1.1171 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 11 5 5 5 6 6 12 4 4 4 7 7 14 4 4 4 8 8 16 1 1 1 5 5 18 6 6 6 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 6 12 13 12 13 13 7 14 15 14 15 15 8 16 17 16 17 17 5 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 10 101.895 112.7812 111.2824 110.0505 110.0492 109.7451 109.744 105.825 110.8046 109.5657 109.5643 110.5125 110.5129 105.7546 111.6365 109.9057 109.9044 109.7062 109.7059 105.8163 106.1995 110.1093 110.1103 111.5148 111.5148 107.4174 111.6781 111.6786 111.1428 107.394 107.3558 107.3552 105.978 110.6255 110.6377 111.4819 111.4764 106.7076 110.8924 111.519 111.5219 109.1684 109.1938 104.3192 119.6327 109.3157 131.0516 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 27 27 6 6 6 12 12 12 13 13 13 5 5 5 12 12 12 13 13 13 4 4 4 14 14 14 15 15 15 4 4 4 16 16 16 17 17 17 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 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 7 7 7 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 18 19 10 20 21 3 10 7 14 15 7 14 15 7 14 15 8 16 17 8 16 17 8 16 17 1 18 19 1 18 19 1 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 3 179.9658 -59.1659 59.097 179.8283 -59.1888 58.8453 0.0091 -179.9802 179.9851 57.7859 -57.8162 58.1066 -64.0926 -179.6947 -58.1387 179.6621 64.06 -179.9875 -58.0197 58.0461 -57.9318 64.036 -179.8983 57.9593 179.9271 -64.0071 179.9929 60.0347 -60.0479 -58.3623 -178.3204 61.597 58.3495 -61.6086 178.3088 -60.153 60.1248 179.9857 177.7644 -61.9579 57.903 61.9278 -177.7945 -57.9335 -179.892 -58.0019 58.1832 59.6802 -178.4296 -62.2446 -59.4526 62.4376 178.6227 -179.7031 0.3092 57.0423 -122.9454 -56.4275 123.5848 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 4483 LenP2D= 14470. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 3.61D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 142 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00230 0.00230 0.00280 0.00301 0.00411 0.00451 0.00511 0.00758 0.01965 0.03459 0.03496 0.03574 0.03799 0.04663 0.04729 0.04777 0.04803 0.04828 0.05015 0.05157 0.05186 0.05494 0.05558 0.05673 0.08075 0.08319 0.08378 0.09535 0.09792 0.11086 0.12153 0.12200 0.12235 0.13170 0.13549 0.13635 0.14794 0.16000 0.16028 0.16049 0.16523 0.21776 0.21911 0.21940 0.22009 0.22074 0.23459 0.23939 0.25121 0.25181 0.26760 0.28723 0.29068 0.29770 0.30245 0.31881 0.31889 0.32375 0.32596 0.32666 0.32816 0.32825 0.32863 0.32887 0.32912 0.32936 0.33122 0.33134 0.33840 0.34129 0.34336 0.34684 0.47556 0.48843 0.89410 RFO step: Lambda=-1.27749217D-08. 1 2 0.00017908 0.00000003 0.00000019 0.00000019 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 3.58653 3.57505 2.65203 1.88186 2.36278 2.92450 2.92232 2.09757 2.09752 2.90598 2.09426 2.09439 2.91739 2.09568 2.09571 2.08825 2.08832 2.09086 2.09088 2.08897 2.90003 2.08380 2.08374 2.86580 2.09186 2.09171 1.71645 1.90623 1.96732 1.91235 1.91217 1.90574 1.90580 1.85718 1.95881 1.91043 1.90984 1.90980 1.91011 1.86234 1.96964 1.90485 1.90484 1.91298 1.91275 1.85524 1.91715 1.88210 1.88159 1.93955 1.93930 1.90232 1.93756 1.93778 1.94534 1.87812 1.88115 1.88112 1.89371 1.89935 1.89989 1.93683 1.93648 1.89693 1.95685 1.93811 1.93851 1.88902 1.88951 1.84756 2.12989 1.93353 2.21976 3.13024 -1.03684 1.01475 3.14145 -1.03246 1.03229 0.00027 -3.14113 3.13879 1.01476 -1.02040 1.01285 -1.11118 3.13685 -1.01852 3.14064 1.10548 3.13933 -1.01246 1.00824 -1.01418 1.11722 3.13791 1.00985 3.14125 -1.12124 3.13669 1.05545 -1.06604 -1.02211 -3.10335 1.05835 1.01284 -1.06840 3.09330 -1.04438 1.04407 3.14149 3.11199 -1.08275 1.01468 1.08226 -3.11247 -1.01505 -3.13907 -1.02344 1.02759 1.05817 -3.10939 -1.05836 -1.05267 1.06296 3.11398 -3.13884 0.00296 1.00070 -2.14069 -0.99435 2.14744 0.00001 -0.00002 0.00000 -0.00002 0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00003 0.00000 0.00000 -0.00001 -0.00002 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 0.00000 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 0.00004 -0.00003 -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 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00007 -0.00005 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00008 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00008 0.00008 -0.00005 -0.00005 -0.00003 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00007 0.00007 -0.00005 -0.00005 -0.00003 0.00000 -0.00001 -0.00001 0.00002 0.00002 -0.00001 0.00005 -0.00005 0.00000 0.00006 0.00004 0.00009 -0.00005 -0.00007 -0.00003 -0.00002 0.00003 0.00002 0.00002 0.00001 0.00002 0.00003 0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00004 0.00007 0.00002 -0.00004 0.00007 0.00001 -0.00005 0.00006 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00006 -0.00004 -0.00007 0.00005 0.00006 0.00004 -0.00001 0.00004 -0.00001 0.00005 -0.00002 0.00004 0.00006 -0.00005 0.00000 -0.00002 0.00000 0.00007 0.00001 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00002 0.00002 0.00002 -0.00005 0.00000 0.00000 0.00011 0.00001 0.00001 -0.00006 -0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 -0.00002 -0.00001 0.00001 0.00004 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00002 -0.00005 -0.00005 0.00004 0.00004 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00001 -0.00004 0.00002 0.00004 0.00000 0.00000 -0.00002 -0.00004 0.00007 0.00005 -0.00005 -0.00007 0.00004 0.00009 -0.00006 -0.00003 -0.00019 -0.00016 -0.00021 -0.00001 -0.00002 -0.00001 -0.00003 -0.00005 -0.00007 -0.00006 -0.00008 -0.00007 -0.00007 -0.00008 -0.00006 -0.00006 -0.00007 -0.00006 -0.00005 -0.00006 -0.00005 -0.00004 -0.00006 -0.00006 -0.00004 -0.00006 -0.00012 -0.00009 -0.00015 -0.00011 -0.00009 -0.00014 -0.00011 -0.00009 -0.00014 -0.00001 -0.00004 -0.00003 -0.00001 -0.00004 -0.00003 -0.00002 -0.00005 -0.00003 0.00000 -0.00004 0.00009 0.00000 -0.00004 0.00008 0.00002 -0.00001 0.00011 -0.00022 -0.00023 -0.00025 -0.00026 -0.00024 -0.00025 -0.00001 -0.00010 0.00001 -0.00003 0.00000 0.00005 0.00000 0.00001 0.00001 -0.00003 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00002 0.00002 0.00002 -0.00006 0.00001 0.00001 0.00010 0.00000 0.00001 0.00002 -0.00007 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 0.00000 -0.00003 -0.00003 0.00002 0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00003 0.00003 -0.00001 -0.00002 -0.00003 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00004 0.00009 0.00011 -0.00005 -0.00005 -0.00005 -0.00004 0.00006 0.00004 -0.00003 -0.00005 0.00003 0.00014 -0.00011 -0.00003 -0.00013 -0.00012 -0.00012 -0.00005 -0.00009 -0.00004 -0.00005 -0.00001 -0.00005 -0.00004 -0.00007 -0.00005 -0.00004 -0.00007 -0.00005 -0.00004 -0.00007 -0.00005 -0.00004 -0.00006 -0.00005 -0.00004 -0.00006 -0.00005 -0.00004 -0.00005 -0.00010 -0.00014 -0.00008 -0.00009 -0.00012 -0.00007 -0.00010 -0.00013 -0.00008 -0.00002 -0.00003 -0.00002 -0.00002 -0.00003 -0.00002 -0.00002 -0.00004 -0.00003 -0.00001 -0.00003 0.00007 -0.00006 -0.00009 0.00002 0.00007 0.00005 0.00015 -0.00023 -0.00019 -0.00026 -0.00022 -0.00025 -0.00021 3.58652 3.57495 2.65205 1.88182 2.36278 2.92455 2.92232 2.09758 2.09753 2.90595 2.09426 2.09439 2.91739 2.09569 2.09572 2.08826 2.08833 2.09089 2.09091 2.08898 2.89997 2.08380 2.08375 2.86590 2.09186 2.09172 1.71647 1.90616 1.96732 1.91236 1.91217 1.90574 1.90580 1.85718 1.95883 1.91045 1.90984 1.90977 1.91008 1.86236 1.96966 1.90484 1.90482 1.91299 1.91275 1.85524 1.91715 1.88213 1.88162 1.93954 1.93929 1.90229 1.93755 1.93777 1.94534 1.87811 1.88115 1.88112 1.89367 1.89944 1.90000 1.93678 1.93643 1.89688 1.95681 1.93817 1.93855 1.88899 1.88945 1.84760 2.13003 1.93342 2.21973 3.13012 -1.03696 1.01462 3.14140 -1.03255 1.03225 0.00021 -3.14115 3.13874 1.01472 -1.02047 1.01280 -1.11122 3.13678 -1.01857 3.14060 1.10541 3.13928 -1.01250 1.00818 -1.01424 1.11717 3.13785 1.00980 3.14121 -1.12130 3.13658 1.05531 -1.06612 -1.02220 -3.10348 1.05828 1.01274 -1.06853 3.09322 -1.04439 1.04404 3.14147 3.11197 -1.08278 1.01465 1.08224 -3.11251 -1.01508 -3.13907 -1.02347 1.02765 1.05811 -3.10947 -1.05835 -1.05260 1.06300 3.11413 -3.13907 0.00276 1.00044 -2.14090 -0.99461 2.14723 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000036 0.000007 0.000938 0.000179 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.552596e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 7 9 11 27 11 5 6 12 13 7 14 15 8 16 17 18 19 22 23 24 10 20 21 11 25 26 1.8979 1.8918 1.4034 0.9958 1.2503 1.5476 1.5464 1.11 1.11 1.5378 1.1082 1.1083 1.5438 1.109 1.109 1.1051 1.1051 1.1064 1.1064 1.1054 1.5346 1.1027 1.1027 1.5165 1.107 1.1069 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 11 5 5 5 6 6 12 4 4 4 7 7 14 4 4 4 8 8 16 1 1 1 5 5 18 6 6 6 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 6 12 13 12 13 13 7 14 15 14 15 15 8 16 17 16 17 17 5 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 98.3454 109.2188 112.7194 109.5698 109.5594 109.191 109.1941 106.4084 112.2316 109.4596 109.4257 109.4236 109.4411 106.7044 112.852 109.1399 109.1393 109.6058 109.5926 106.2975 109.8447 107.8362 107.8073 111.128 111.1139 108.9952 111.014 111.0266 111.4595 107.6084 107.7818 107.7801 108.5017 108.8246 108.8557 110.9725 110.9519 108.6859 112.1193 111.0457 111.0686 108.2331 108.2607 105.8576 122.0338 110.7834 127.1829 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 7 27 27 6 6 6 12 12 12 13 13 13 5 5 5 12 12 12 13 13 13 4 4 4 14 14 14 15 15 15 4 4 4 16 16 16 17 17 17 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 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 7 7 7 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 18 19 10 20 21 3 10 7 14 15 7 14 15 7 14 15 8 16 17 8 16 17 8 16 17 1 18 19 1 18 19 1 18 19 22 23 24 22 23 24 22 23 24 11 25 26 11 25 26 11 25 26 2 3 2 3 2 179.3497 -59.4064 58.1408 179.9919 -59.1554 59.1457 0.0154 -179.9737 179.8392 58.1415 -58.4645 58.0319 -63.6658 179.7282 -58.3569 179.9454 63.3394 179.8704 -58.0095 57.7677 -58.1083 64.0118 179.789 57.8603 179.9804 -64.2425 179.719 60.4727 -61.0795 -58.5628 -177.809 60.6387 58.0315 -61.2147 177.233 -59.8385 59.8208 179.9944 178.3037 -62.037 58.1366 62.009 -178.3316 -58.158 -179.8553 -58.6388 58.8764 60.6287 -178.1548 -60.6396 -60.3136 60.903 178.4181 -179.8423 0.1693 57.3359 -122.6525 -56.9722 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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:8,6,4,5,10,7,9,11,2,3,1/CRV:8.3,10.1/rA:27SOO1CCCCCCCC3HHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s5;s6;s1;s9;s2s3s10;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s8;s8;s8;s10;s10;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.019610 0.000000 4.665025 2.237341 0.000000 4.101080 8.987536 8.069440 0.000000 2.683925 7.679870 7.019356 1.536710 0.000000 5.212885 10.215742 9.473687 1.535161 2.535889 0.000000 1.824912 6.483951 5.588826 2.519216 1.523701 3.885073 0.000000 6.569422 11.511035 10.583100 2.533043 3.896503 1.526803 5.052250 0.000000 1.823406 3.693825 2.880299 5.352386 4.176240 6.676998 2.833170 7.885417 0.000000 2.675448 2.349841 2.467288 6.654782 5.330103 7.865990 4.170247 9.171146 1.519249 0.000000 4.060312 1.379096 1.207235 7.839214 6.625222 9.145899 5.320023 10.372205 2.486942 1.500344 0.000000 4.427055 9.120512 8.051916 1.107070 2.180280 2.175006 2.753937 2.764247 5.467902 6.834647 7.922391 0.000000 4.427089 9.120125 8.050153 1.107072 2.180265 2.174993 2.754174 2.764447 5.468434 6.833907 7.921353 1.766256 0.000000 2.847042 7.770160 7.305252 2.176272 1.110034 2.761250 2.176966 4.183366 4.461507 5.453175 6.809862 2.541649 3.096108 0.000000 2.846927 7.769472 7.302969 2.176253 1.110034 2.761470 2.176972 4.183634 4.461866 5.452018 6.808373 3.096106 2.541391 1.770159 0.000000 5.294331 10.277688 9.681350 2.177677 2.767143 1.107887 4.181263 2.167786 6.853751 7.944311 9.274536 2.539282 3.093406 2.528107 3.085657 0.000000 5.294592 10.277554 9.680005 2.177661 2.767333 1.107887 4.181536 2.167782 6.854334 7.943885 9.273822 3.093403 2.539053 3.085609 2.528554 1.767456 0.000000 2.436849 6.621935 5.520173 2.787439 2.185846 4.212953 1.105083 5.212039 3.003722 4.406256 5.396597 3.115848 2.562054 3.106044 2.548392 4.752361 4.408957 0.000000 2.436859 6.622638 5.523152 2.787542 2.185843 4.212864 1.105080 5.211915 3.003099 4.407581 5.398394 2.561915 3.116400 2.548308 3.106042 4.408549 4.752523 1.781432 0.000000 2.444044 4.027868 2.858316 5.434428 4.421484 6.820748 3.012153 7.931821 1.107290 2.183189 2.760214 5.322806 5.611062 4.617110 4.947042 6.943983 7.167596 3.286136 2.760935 0.000000 2.444231 4.029570 2.852147 5.431573 4.419760 6.818751 3.009190 7.929188 1.107323 2.183144 2.758352 5.606426 5.320433 4.945177 4.617322 7.165142 6.943613 2.758450 3.280824 1.776865 0.000000 6.818986 11.660550 10.618110 2.804540 4.229221 2.183709 5.218643 1.095994 8.011409 9.346601 10.481721 3.128305 2.582115 4.757452 4.416795 3.092276 2.537604 5.143971 5.441213 8.101620 7.902410 0.000000 6.818614 11.660453 10.619047 2.804327 4.228953 2.183715 5.218184 1.095995 8.010667 9.346758 10.482108 2.581660 3.128297 4.416408 4.757460 2.537810 3.092286 5.440751 5.143370 7.904302 8.097378 1.766518 0.000000 7.387918 12.382435 11.559138 3.491387 4.706569 2.177057 5.986176 1.096025 8.808497 10.033610 11.288697 3.774169 3.774428 4.859600 4.860018 2.504008 2.504195 6.193873 6.193619 8.893097 8.890958 1.766110 1.766104 0.000000 2.851613 2.590518 3.172150 6.854259 5.465237 7.964611 4.471026 9.321438 2.191141 1.117102 2.144665 7.202788 6.982050 5.643059 5.357628 8.082155 7.886181 4.618635 4.948787 3.119680 2.569112 9.458517 9.622263 10.130792 0.000000 2.853362 2.586142 3.175262 6.857954 5.468393 7.968110 4.474187 9.325229 2.191153 1.117068 2.144968 6.987047 7.205578 5.362064 5.644308 7.890167 8.084692 4.950382 4.623719 2.567958 3.119686 9.625778 9.462897 10.134411 1.764375 0.000000 5.920853 0.994115 2.364665 9.808178 8.550996 11.082968 7.291018 12.339726 4.462927 3.247971 1.987937 9.896340 9.895741 8.672466 8.671524 11.170664 11.170325 7.364326 7.365342 4.678407 4.679173 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -88.06603 -18.80442 -18.76978 -10.03972 -9.92522 -9.92323 -9.91657 -9.89543 -9.88972 -9.88854 -9.87636 -7.66956 -5.69305 -5.68777 -5.67797 -1.03762 -0.94887 -0.76182 -0.73476 -0.70389 -0.66165 -0.61586 -0.56908 -0.53366 -0.52368 -0.51685 -0.45843 -0.44519 -0.43015 -0.41556 -0.39575 -0.38955 -0.38305 -0.37687 -0.36234 -0.34532 -0.34060 -0.32793 -0.32376 -0.31971 -0.29401 -0.29238 -0.28017 -0.27819 -0.27483 -0.26884 -0.23888 -0.18297 -0.04342 0.01864 0.03833 0.05513 0.08220 0.09067 0.09691 0.10925 0.12375 0.13439 0.13817 0.14991 0.15382 0.15963 0.17009 0.17634 0.18074 0.18499 0.19011 0.19274 0.20007 0.21175 0.22170 0.22530 0.23481 0.24266 0.24357 0.25348 0.26861 0.27383 0.28918 0.29817 0.30046 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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 0.74101 1.22740 0.97693 1.00907 1.06729 0.85867 1.78858 1.79583 1.81275 0.21226 0.21159 0.20902 0.57645 0.66445 0.87944 0.28555 0.53203 0.95123 1.13231 0.85944 0.95044 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0.49880 0.23379 0.47223 0.15260 0.6211 0.0865 0.0044 0.6271 -66.3014 -82.2612 -75.0280 4.3480 0.0561 -0.1300 8.2288 -7.7310 -0.4978 4.3480 0.0561 -0.1300 -126.7473 11.0937 -0.1412 11.1699 -16.2450 -0.2811 -15.5333 7.3023 -0.3228 0.5090 -5457.7187 -346.6823 -124.0673 -38.7338 3.2123 -29.3425 -2.4925 4.8878 -1.4392 -1219.5335 -1041.1234 -70.3621 -3.1816 2.1670 -14.1399 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:8,6,4,5,10,7,9,11,2,3,1/CRV:8.3,10.1/rA:27SOO1CCCCCCCC3HHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s5;s6;s1;s9;s2s3s10;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s8;s8;s8;s10;s10;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.187392 0.000000 4.747953 2.322564 0.000000 4.244214 9.175193 8.033531 0.000000 2.819283 7.927308 7.065361 1.547580 0.000000 5.389711 10.493109 9.497798 1.546423 2.575855 0.000000 1.897910 6.613960 5.568658 2.561363 1.537776 3.944176 0.000000 6.762091 11.749826 10.557458 2.574703 3.956139 1.543817 5.136066 0.000000 1.891835 3.767443 2.881605 5.424636 4.274454 6.795978 2.867641 7.997734 0.000000 2.788679 2.404105 2.480939 6.813554 5.528335 8.098846 4.260863 9.384351 1.534630 0.000000 4.189955 1.403396 1.250329 7.948593 6.793716 9.326683 5.396957 10.518226 2.531310 1.516517 0.000000 4.556917 9.246442 7.956500 1.109986 2.185827 2.179906 2.792781 2.802027 5.508318 6.945993 7.976816 0.000000 4.554799 9.253788 7.967985 1.109960 2.185672 2.179927 2.795175 2.800112 5.515694 6.951015 7.985288 1.777678 0.000000 2.972980 8.064544 7.389278 2.183099 1.108235 2.805976 2.174032 4.246318 4.571743 5.683651 7.014713 2.540412 3.099721 0.000000 2.968318 8.070570 7.398254 2.182710 1.108302 2.808018 2.174308 4.246108 4.577789 5.687538 7.021542 3.099584 2.537574 1.778372 0.000000 5.468011 10.593850 9.737923 2.178500 2.799909 1.108985 4.229264 2.182242 6.983322 8.202223 9.485535 2.531651 3.093279 2.572923 3.130114 0.000000 5.464198 10.598566 9.746307 2.178504 2.797996 1.109001 4.229684 2.182082 6.987741 8.204715 9.491222 3.093279 2.533256 3.123368 2.573050 1.774822 0.000000 2.471436 6.670605 5.428762 2.831567 2.193389 4.270762 1.105055 5.298464 2.985116 4.424361 5.400458 3.160628 2.611501 3.101496 2.535787 4.797668 4.454993 0.000000 2.471053 6.658749 5.414703 2.836185 2.193239 4.272082 1.105091 5.303139 2.972197 4.414336 5.387908 2.614124 3.171887 2.531558 3.101475 4.451430 4.799068 1.799260 0.000000 2.478155 4.097161 2.859767 5.429462 4.442320 6.850820 2.995308 7.956988 1.102697 2.186869 2.804746 5.288365 5.591603 4.644769 4.984312 6.980234 7.211264 3.240169 2.679674 0.000000 2.478565 4.096738 2.853386 5.433174 4.449369 6.859212 2.995675 7.962104 1.102666 2.186586 2.801950 5.581612 5.299402 4.985415 4.663811 7.215280 6.998526 2.693539 3.222559 1.791904 0.000000 6.997288 11.850739 10.549585 2.841808 4.280632 2.198325 5.295985 1.106438 8.099821 9.523333 10.586402 3.165922 2.613996 4.811905 4.468375 3.108666 2.548120 5.225385 5.530669 8.109549 7.912379 0.000000 7.000515 11.846670 10.541865 2.841868 4.282102 2.198493 5.295778 1.106448 8.096127 9.521361 10.581411 2.616109 3.162768 4.472368 4.813066 2.548689 3.108682 5.522285 5.230038 7.903632 8.106002 1.785806 0.000000 7.590797 12.668319 11.568639 3.538034 4.773257 2.203188 6.075484 1.105433 8.942536 10.282077 11.472397 3.817849 3.816532 4.932025 4.932869 2.529642 2.529579 6.285680 6.288680 8.935747 8.943376 1.786962 1.786952 0.000000 2.961467 2.628967 3.175614 7.064240 5.710425 8.264209 4.581834 9.601658 2.191018 1.106964 2.139085 7.359854 7.146098 5.922729 5.653002 8.409045 8.220897 4.651453 4.973923 3.109349 2.550572 9.699083 9.860264 10.452852 0.000000 2.964006 2.626570 3.177760 7.063555 5.707598 8.259919 4.583459 9.599723 2.191248 1.106884 2.139386 7.144969 7.364059 5.646143 5.919362 8.214009 8.402997 4.984560 4.646887 2.549526 3.109320 9.860286 9.698957 10.448913 1.766401 0.000000 6.056294 0.995836 2.397385 9.916624 8.735860 11.282474 7.361821 12.487388 4.494198 3.272731 1.970099 9.936012 9.944953 8.910523 8.917811 11.414970 11.421232 7.349599 7.336863 4.703832 4.702254 12.550203 12.544615 13.436512 3.544315 3.542930 0.000000 4.1275441 0.2055704 0.1975334 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= 140 140 140 140 140 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 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= 4446 LenP2D= 14270. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 3.87D-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= 141 141 141 141 141 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -861.945892439003 -861.967531404917 -0.021638965914 -862.189058887729 -0.221527482812 -861.977113191022 0.211945696707 -862.255355599107 -0.278242408084 -862.275731350150 -0.020375751043 -862.276202703908 -0.000471353758 -862.276220304678 -0.000017600770 -862.276221777901 -0.000001473223 -862.276424032081 -0.000202254180 -862.276424117617 -0.000000085536 -862.276424098423 0.000000019194 -862.276424150708 -0.000000052285 -862.276424156296 -0.000000005589 -862.276424156361 -0.000000000065 -862.276424156371 -0.000000000010 -862.276424156 16 8.594101432711e+02 -3.373472236869e+03 9.796861394875e+02 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. 2.44340968e-01 3.40186538e-02 1.72437540e-03 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 -0.000787133 -0.023940791 -0.000526118 -0.017412224 -0.025915228 -0.000406417 0.003884084 0.070456097 0.001218393 0.000592178 -0.004015187 -0.000096126 0.007733329 0.001902742 0.000032941 0.000949004 -0.000642490 -0.000007527 0.005857407 0.010048961 0.000206438 0.006224729 -0.001660998 -0.000057127 -0.005431764 0.015606642 0.000331531 0.000530115 -0.006945273 -0.000116821 -0.004248204 -0.051200377 -0.000882548 0.000167920 -0.000027187 0.002059729 0.000155787 0.000036037 -0.002061930 -0.001132737 0.001932236 0.000118108 -0.001133034 0.001911231 -0.000036786 -0.000939287 0.000196961 0.001034486 -0.000951224 0.000212880 -0.001018198 0.000636262 -0.000892603 -0.001452272 0.000637588 -0.000955032 0.001414481 -0.000847558 -0.002414362 -0.000492386 -0.000854290 -0.002466062 0.000400250 -0.000787009 0.003805009 -0.005562225 -0.000752779 0.003584267 0.005718600 0.006084084 -0.002942127 -0.000077014 -0.000574129 0.005453346 0.003712472 -0.000604360 0.005633752 -0.003494874 0.003003245 0.003237556 0.000040937 0.070456097 0.011132263 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -862.286884401985 -862.286897066429 -0.000012664444 -862.286896489451 0.000000576978 -862.286897208388 -0.000000718936 -862.286897234161 -0.000000025773 -862.286897238228 -0.000000004068 -862.286897238646 -0.000000000417 -862.286897238639 0.000000000007 -862.286897238639 0.000000000000 -862.286897239 9 8.588520590755e+02 -3.347607982926e+03 9.670965522112e+02 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 -88.069175 -18.815845 -18.774364 -10.045827 -9.928100 -9.927849 -9.921819 -9.898088 -9.893399 -9.891810 -9.881726 -7.670089 -5.693564 -5.689081 -5.678646 -1.022535 -0.942846 -0.748296 -0.729235 -0.696741 -0.657084 -0.612100 -0.569373 -0.533179 -0.521564 -0.516629 -0.452853 -0.442552 -0.428588 -0.418178 -0.393727 -0.384367 -0.380019 -0.372934 -0.359034 -0.344690 -0.341612 -0.330219 -0.323210 -0.320223 -0.296483 -0.288703 -0.282383 -0.279002 -0.278152 -0.267881 -0.240165 -0.183596 -0.056948 0.002470 0.026348 0.037784 0.080406 0.087718 0.094170 0.105080 0.121504 0.134542 0.141295 0.148054 0.155793 0.158199 0.160003 0.168427 0.176400 0.178471 0.182170 0.189705 0.193404 0.201685 0.217599 0.219509 0.228119 0.240402 0.241619 0.246338 0.267686 0.273361 0.288116 0.295022 0.299043 0.300781 0.318966 0.330768 0.342688 0.350510 0.357634 0.369332 0.381881 0.398153 0.419837 0.429686 0.452768 0.466064 0.479323 0.485549 0.497862 0.505995 0.541887 0.600220 0.614474 0.617812 0.643384 0.673688 0.697052 0.758322 0.783652 0.791094 0.827979 0.851977 0.869334 0.889866 0.913679 0.926671 0.949383 0.984258 0.996347 0.998103 1.011930 1.040983 1.043516 1.081822 1.088227 1.099343 1.103418 1.124579 1.138365 1.153478 1.167736 1.197372 1.294661 1.367243 1.461456 1.554592 1.665324 5.156370 5.165562 5.314593 7.397674 22.372105 22.489623 22.540592 22.575131 22.620726 22.636670 22.657782 22.671768 41.444680 41.513722 191.637965 121.096335 29.116195 29.117271 15.958120 15.957982 15.955640 15.957729 15.958042 15.958496 15.958912 15.957720 18.392835 17.452639 17.459899 17.473825 2.511309 2.856305 1.536695 1.373707 1.519501 1.638566 1.538590 1.853680 1.621663 1.523213 1.300292 1.657683 1.031739 0.849860 2.263822 0.981686 1.190101 1.388406 1.197843 1.401992 1.910293 1.057248 1.688376 1.220158 1.242557 1.083263 1.231334 2.406916 1.025986 1.588725 1.701860 2.433912 1.827107 2.275811 1.769872 2.161268 1.725956 1.107664 0.967241 1.088414 1.241045 1.055459 1.084173 1.241885 1.939307 1.264160 1.078450 1.792551 1.166449 0.859097 1.284050 1.128547 1.146915 1.404946 1.511146 1.603847 1.456198 1.375531 1.659681 1.239991 1.524849 1.120283 1.190659 1.628582 1.082238 1.063252 1.228466 1.339518 1.802844 1.197124 1.757937 1.812921 1.922578 1.826378 1.350822 2.129135 2.411186 2.548255 1.071036 2.922178 2.960354 2.670654 2.375412 2.092378 2.635215 2.438413 2.705569 2.684104 2.244205 2.424239 2.794653 2.756293 2.601947 2.664092 3.044409 2.679552 3.022849 3.057048 2.981733 3.111639 3.114320 2.414636 3.014631 2.913527 2.950506 2.494079 2.570208 2.590631 2.636819 2.643239 2.783308 2.584169 2.547056 2.547223 2.577362 2.660306 2.800158 2.755047 4.829048 5.168783 13.843084 13.888844 13.869358 29.721202 57.404368 57.413008 57.404930 57.409803 57.397885 57.380878 57.381724 57.370877 105.854826 105.843355 495.160087 8.588520590755D+02 PT680.900S 2017-11-30T17:24:44.000+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 0.200439 -0.418625 -0.208117 -0.345197 -0.339653 -0.352947 -0.692537 -0.705456 -0.663206 -0.457227 0.181895 0.189827 0.189857 0.214164 0.214155 0.197128 0.197135 0.255662 0.255599 0.265241 0.265394 0.213164 0.213157 0.220121 0.267439 0.267417 0.375171 0.00000 -9.92785 -9.92182 -9.89809 -9.89340 -9.89181 -9.88173 -7.67009 -5.69356 -5.68908 -5.67865 -1.02253 -0.94285 -0.74830 -0.72924 -0.69674 -0.65708 -0.61210 -0.56937 -0.53318 -0.52156 -0.51663 -0.45285 -0.44255 -0.42859 -0.41818 -0.39373 -0.38437 -0.38002 -0.37293 -0.35903 -0.34469 -0.34161 -0.33022 -0.32321 -0.32022 -0.29648 -0.28870 -0.28238 -0.27900 -0.27815 -0.26788 -0.24017 -0.18360 -0.05695 0.00247 0.02635 0.03778 0.08041 0.08772 0.09417 0.10508 0.12150 0.13454 0.14129 0.14805 0.15579 0.15820 0.16000 0.16843 0.17640 0.17847 0.18217 0.18971 0.19340 0.20169 0.21760 0.21951 0.22812 0.24040 0.24162 0.24634 0.26769 0.27336 0.28812 0.29502 0.29904 0.30078 0.31897 0.33077 0.34269 0.35051 0.35763 0.36933 0.38188 0.39815 0.41984 0.42969 0.45277 0.46606 0.47932 0.48555 0.49786 0.50599 0.54189 0.60022 0.61447 0.61781 0.64338 0.67369 0.69705 0.75832 0.78365 0.79109 0.82798 0.85198 0.86933 0.88987 0.91368 0.92667 0.94938 0.98426 0.99635 0.99810 1.01193 1.04098 1.04352 1.08182 1.08823 1.09934 1.10342 1.12458 1.13836 1.15348 1.16774 1.19737 1.29466 1.36724 1.46146 1.55459 1.66532 5.15637 5.16556 5.31459 7.39767 22.37210 22.48962 22.54059 22.57513 22.62073 22.63667 22.65778 22.67177 41.44468 41.51372 191.63796 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 -88.06917 -18.81585 -18.77436 -10.04583 -9.92810 -9.92785 -9.92182 -9.89809 -9.89340 -9.89181 -9.88173 -7.67009 -5.69356 -5.68908 -5.67865 -1.02253 -0.94285 -0.74830 -0.72924 -0.69674 -0.65708 -0.61210 -0.56937 -0.53318 -0.52156 -0.51663 -0.45285 -0.44255 -0.42859 -0.41818 -0.39373 -0.38437 -0.38002 -0.37293 -0.35903 -0.34469 -0.34161 -0.33022 -0.32321 -0.32022 -0.29648 -0.28870 -0.28238 -0.27900 -0.27815 -0.26788 -0.24017 -0.18360 -0.05695 0.00247 0.02635 0.03778 0.08041 0.08772 0.09417 0.10508 0.12150 0.13454 0.14129 0.14805 0.15579 0.15820 0.16000 0.16843 0.17640 0.17847 0.18217 0.18971 0.19340 0.20169 0.21760 0.21951 0.22812 0.24040 0.24162 0.24634 0.26769 0.27336 0.28812 0.29502 0.29904 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0.23756 0.51103 0.23801 0.50945 0.22644 0.50942 0.22629 0.51078 0.27937 0.51077 0.27938 0.51118 0.27135 0.50306 0.23234 0.50311 0.23225 0.47289 0.14946 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 0.151991 -0.412610 -0.236185 -0.336659 -0.334244 -0.350799 -0.662653 -0.692291 -0.633481 -0.446341 0.193809 0.186854 0.186941 0.209474 0.209296 0.196107 0.196006 0.251367 0.250966 0.264111 0.264284 0.209849 0.209847 0.217472 0.264603 0.264640 0.377646 0.00000 1.97940054e-01 7.27045502e-02 4.88296729e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5031 0.1848 0.0124 0.5361 -64.3468 -83.4703 -75.1716 3.2195 0.0381 -0.2257 9.9828 -9.1408 -0.8420 3.2195 0.0381 -0.2257 -126.2440 15.0326 0.4174 11.2514 -2.7517 0.1755 -14.2837 9.5718 -0.3142 0.7077 -5599.7036 -394.6906 -124.7955 -134.0942 0.8653 -11.5043 -4.1684 6.3469 -3.1411 -1260.1439 -1076.4551 -78.7101 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-0.000000857 0.000002833 0.000006912 0.000004730 -0.000005472 -0.000001198 -0.000006557 0.000003119 -0.000001008 -0.000005505 0.000004883 0.000004727 0.000018749 -0.000001973 0.000002199 160.14939999999996 AuxInfo=1/0/N:8,6,4,5,10,7,9,11,2,3,1/CRV:8.3,10.1/rA:27SOO1CCCCCCCC3HHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s5;s6;s1;s9;s2s3s10;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s8;s8;s8;s10;s10;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000222480 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:8,6,4,5,10,7,9,11,2,3,1/CRV:8.3,10.1/rA:27SOO1CCCCCCCC3HHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s5;s6;s1;s9;s2s3s10;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s8;s8;s8;s10;s10;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8265.inp" -scrdir="/scratch/" chk=000222480-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 000222480 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| 0.000053 0.000015 0.033986 0.011547 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.873711e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 659.3724761432 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:8,6,4,5,10,7,9,11,2,3,1/CRV:8.3,10.1/rA:27SOO1CCCCCCCC3HHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s5;s6;s1;s9;s2s3s10;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s8;s8;s8;s10;s10;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.187392 0.000000 4.747953 2.322564 0.000000 4.244214 9.175193 8.033531 0.000000 2.819283 7.927308 7.065361 1.547579 0.000000 5.389710 10.493109 9.497798 1.546423 2.575855 0.000000 1.897910 6.613960 5.568658 2.561363 1.537777 3.944176 0.000000 6.762091 11.749826 10.557458 2.574703 3.956139 1.543817 5.136066 0.000000 1.891835 3.767444 2.881606 5.424635 4.274454 6.795977 2.867641 7.997733 0.000000 2.788679 2.404105 2.480938 6.813554 5.528335 8.098846 4.260863 9.384351 1.534630 0.000000 4.189955 1.403396 1.250329 7.948593 6.793716 9.326683 5.396957 10.518226 2.531310 1.516517 0.000000 4.556917 9.246442 7.956501 1.109986 2.185826 2.179906 2.792781 2.802027 5.508317 6.945992 7.976816 0.000000 4.554799 9.253789 7.967986 1.109960 2.185673 2.179927 2.795176 2.800112 5.515694 6.951016 7.985288 1.777678 0.000000 2.972980 8.064544 7.389278 2.183099 1.108235 2.805976 2.174032 4.246319 4.571742 5.683651 7.014713 2.540412 3.099722 0.000000 2.968317 8.070570 7.398253 2.182710 1.108302 2.808018 2.174308 4.246108 4.577789 5.687537 7.021542 3.099584 2.537574 1.778372 0.000000 5.468012 10.593851 9.737924 2.178500 2.799909 1.108986 4.229264 2.182242 6.983323 8.202223 9.485536 2.531651 3.093280 2.572924 3.130115 0.000000 5.464198 10.598566 9.746307 2.178504 2.797996 1.109000 4.229684 2.182082 6.987740 8.204715 9.491222 3.093279 2.533256 3.123368 2.573050 1.774822 0.000000 2.471436 6.670605 5.428761 2.831567 2.193390 4.270762 1.105055 5.298464 2.985116 4.424360 5.400457 3.160628 2.611502 3.101496 2.535787 4.797668 4.454993 0.000000 2.471054 6.658750 5.414704 2.836184 2.193239 4.272082 1.105091 5.303138 2.972198 4.414337 5.387909 2.614124 3.171887 2.531558 3.101475 4.451430 4.799068 1.799260 0.000000 2.478155 4.097162 2.859767 5.429461 4.442320 6.850819 2.995308 7.956987 1.102698 2.186869 2.804746 5.288365 5.591604 4.644769 4.984312 6.980234 7.211264 3.240169 2.679674 0.000000 2.478565 4.096737 2.853386 5.433174 4.449370 6.859212 2.995675 7.962104 1.102666 2.186585 2.801950 5.581613 5.299403 4.985415 4.663812 7.215281 6.998526 2.693539 3.222560 1.791904 0.000000 6.997289 11.850739 10.549585 2.841809 4.280632 2.198326 5.295985 1.106437 8.099821 9.523333 10.586402 3.165922 2.613996 4.811906 4.468375 3.108666 2.548121 5.225386 5.530670 8.109549 7.912380 0.000000 7.000515 11.846670 10.541865 2.841868 4.282101 2.198494 5.295779 1.106448 8.096127 9.521360 10.581411 2.616109 3.162767 4.472368 4.813066 2.548689 3.108682 5.522285 5.230038 7.903632 8.106002 1.785806 0.000000 7.590797 12.668320 11.568639 3.538035 4.773257 2.203189 6.075484 1.105433 8.942536 10.282077 11.472398 3.817850 3.816532 4.932026 4.932869 2.529642 2.529580 6.285681 6.288680 8.935747 8.943377 1.786961 1.786952 0.000000 2.961466 2.628968 3.175615 7.064240 5.710426 8.264208 4.581834 9.601658 2.191019 1.106964 2.139086 7.359854 7.146098 5.922729 5.653002 8.409045 8.220897 4.651453 4.973923 3.109350 2.550572 9.699084 9.860264 10.452852 0.000000 2.964006 2.626570 3.177760 7.063555 5.707599 8.259919 4.583459 9.599723 2.191248 1.106884 2.139386 7.144969 7.364059 5.646143 5.919362 8.214010 8.402997 4.984560 4.646888 2.549527 3.109319 9.860287 9.698957 10.448913 1.766401 0.000000 6.056294 0.995835 2.397385 9.916623 8.735860 11.282473 7.361820 12.487388 4.494198 3.272731 1.970099 9.936012 9.944953 8.910522 8.917810 11.414970 11.421232 7.349598 7.336863 4.703832 4.702253 12.550203 12.544615 13.436512 3.544316 3.542930 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:8,6,4,5,10,7,9,11,2,3,1/CRV:8.3,10.1/rA:27SOO1CCCCCCCC3HHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s5;s6;s1;s9;s2s3s10;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s8;s8;s8;s10;s10;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 4.1275439 0.2055704 0.1975334 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= 4446 LenP2D= 14270. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 3.87D-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= 140 141 141 141 141 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -861.958257153583 -861.937419373303 0.020837780281 -862.165328745125 -0.227909371822 -861.788477464485 0.376851280640 -862.251819509819 -0.463342045334 -862.284860338430 -0.033040828611 -862.286686910325 -0.001826571895 -862.286742047104 -0.000055136779 -862.286746060338 -0.000004013234 -862.286897966595 -0.000151906257 -862.286897964266 0.000000002329 -862.286897979100 -0.000000014834 -862.286898066814 -0.000000087714 -862.286898094661 -0.000000027847 -862.286898094750 -0.000000000089 -862.286898094768 -0.000000000018 -862.286898094777 -0.000000000009 -862.286898095 17 8.588520715450e+02 -3.347608031994e+03 9.670965862111e+02 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=65862880. 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= 1.39D+02 5.04D+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= 4.30D+01 1.35D+00. 81 vectors produced by pass 2 Test12= 5.83D-15 1.19D-09 XBig12= 1.62D-01 9.71D-02. 80 vectors produced by pass 3 Test12= 5.83D-15 1.19D-09 XBig12= 1.11D-04 1.45D-03. 38 vectors produced by pass 4 Test12= 5.83D-15 1.19D-09 XBig12= 1.49D-08 1.37D-05. 6 vectors produced by pass 5 Test12= 5.83D-15 1.19D-09 XBig12= 7.94D-13 1.18D-07. 1 vectors produced by pass 6 Test12= 5.83D-15 1.19D-09 XBig12= 1.21D-16 1.44D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 368 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 113.27 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 162.329 -1.563 100.658 -0.074 0.021 76.829 203.095 -5.645 195.132 -0.187 0.013 128.086 (Enter /mnt/data/applications/G09/g09/l716.exe) PT737.100S 2017-11-30T17:27:59.000+01:00 -88.06917 -18.81584 -18.77436 -10.04583 -9.92810 -9.92785 -9.92182 -9.89809 -9.89340 -9.89181 -9.88173 -7.67009 -5.69356 -5.68908 -5.67864 -1.02253 -0.94285 -0.74830 -0.72924 -0.69674 -0.65708 -0.61210 -0.56937 -0.53318 -0.52156 -0.51663 -0.45285 -0.44255 -0.42859 -0.41818 -0.39373 -0.38437 -0.38002 -0.37293 -0.35903 -0.34469 -0.34161 -0.33022 -0.32321 -0.32022 -0.29648 -0.28870 -0.28238 -0.27900 -0.27815 -0.26788 -0.24016 -0.18359 -0.05695 0.00247 0.02635 0.03778 0.08041 0.08772 0.09417 0.10508 0.12150 0.13454 0.14129 0.14805 0.15579 0.15820 0.16000 0.16843 0.17640 0.17847 0.18217 0.18971 0.19340 0.20169 0.21760 0.21951 0.22812 0.24040 0.24162 0.24634 0.26768 0.27336 0.28812 0.29502 0.29904 0.30078 0.31897 0.33077 0.34269 0.35051 0.35763 0.36933 0.38188 0.39815 0.41984 0.42969 0.45277 0.46606 0.47932 0.48555 0.49786 0.50600 0.54189 0.60022 0.61448 0.61782 0.64339 0.67369 0.69705 0.75832 0.78365 0.79109 0.82798 0.85198 0.86934 0.88987 0.91368 0.92667 0.94938 0.98426 0.99635 0.99810 1.01193 1.04098 1.04352 1.08182 1.08823 1.09934 1.10342 1.12458 1.13836 1.15348 1.16774 1.19737 1.29466 1.36724 1.46145 1.55459 1.66532 5.15638 5.16557 5.31459 7.39768 22.37210 22.48962 22.54059 22.57513 22.62072 22.63667 22.65778 22.67177 41.44468 41.51372 191.63797 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 0.151996 -0.412610 -0.236187 -0.336664 -0.334250 -0.350805 -0.662651 -0.692290 -0.633486 -0.446337 0.193811 0.186858 0.186943 0.209474 0.209298 0.196108 0.196010 0.251368 0.250967 0.264111 0.264285 0.209848 0.209847 0.217471 0.264602 0.264639 0.377645 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 0.151996 -0.034965 -0.236187 0.037137 0.084522 0.041314 -0.160317 -0.055123 -0.105090 0.082903 0.193811 0.00000 -1.98714376e-01 7.06853726e-02 -3.35195359e-03 1.62329134e+02 -1.56326785e+00 1.00658390e+02 -7.39803607e-02 2.07793526e-02 7.68290196e+01 -10.0828 -0.0014 -0.0013 0.0014 3.4229 5.7975 19.7763 25.8522 41.5468 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 19.6525 25.7827 41.4912 50.2066 62.1714 84.2955 103.1237 115.8992 136.1242 183.9943 195.1672 231.5585 283.6596 355.7448 424.4498 453.2816 506.8290 566.9950 636.8561 702.5622 726.0151 730.4168 756.1808 779.8970 832.8525 870.4824 896.0155 946.2944 979.4803 1005.1011 1033.7284 1058.4593 1060.5128 1072.7299 1089.1716 1113.8714 1135.7649 1195.4015 1214.5548 1237.2703 1251.5073 1265.6814 1266.8897 1287.2901 1289.4260 1293.2918 1336.3687 1353.3862 1361.6945 1392.5776 1443.3533 1452.7093 1463.0909 1467.2136 1470.8918 1478.5293 1480.4692 1488.5729 1666.2206 2957.8984 2969.7748 2973.6676 2980.1865 2997.8000 2998.4222 3002.1331 3021.3239 3026.3341 3040.4183 3051.0393 3069.7987 3072.7684 3074.6480 3100.0611 3514.3954 5.5510 2.6954 5.6277 1.8812 3.1606 2.9279 1.8551 4.2205 2.1780 5.1697 5.1709 1.1198 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