Gaussian 09 GINC-KIMIK2159 CBGUSER 000011857 EM64L-G09RevD.01 17-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 160.08319999999998 0 1 AuxInfo=1/0/N:11,12,6,9,10,5,7,8,3,4,1,2/E:(1,2)(4,5)(7,8)(9,10)(11,12)/CRV:7.3,8.3,9.1,10.1/rA:26OOO1O1CCC3C3CCCCHHHHHHHHHHHHHH/rB:;;;;s5;s1s3s5;s2s4s5;s1;s2;s9;s10;s5;s6;s6;s6;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10595.inp" -scrdir="/scratch/" chk=000011857.chk nprocshared=12 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000011857 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 16 16 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 2 2 3 4 5 5 5 5 6 6 6 9 9 9 10 10 10 11 11 11 12 12 12 7 9 8 10 7 8 6 7 8 13 14 15 16 11 17 18 12 19 20 21 22 23 24 25 26 1.3674 1.4311 1.3677 1.4313 1.2236 1.2236 1.5259 1.5198 1.5205 1.0983 1.0955 1.0961 1.0951 1.5138 1.0957 1.0956 1.5137 1.0956 1.0957 1.0935 1.095 1.095 1.0936 1.0951 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 8 6 6 6 7 7 8 5 5 5 14 14 15 1 1 3 2 2 4 1 1 1 11 11 17 2 2 2 12 12 19 9 9 9 21 21 22 10 10 10 24 24 25 1 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 9 10 7 8 13 8 13 13 14 15 16 15 16 16 3 5 5 4 5 5 11 17 18 17 18 18 12 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 115.5609 115.6066 108.8455 109.7364 110.3881 114.6075 107.2632 105.92 111.1155 111.0277 111.5952 107.5938 107.6815 107.642 125.4596 109.2846 125.2502 125.3541 109.3511 125.2928 109.0102 109.4602 109.4664 109.7419 109.7439 109.4039 109.0075 109.4588 109.4456 109.7495 109.7421 109.4228 110.9579 110.606 110.5957 108.8486 108.8459 106.8729 110.961 110.5996 110.6073 108.8426 108.8482 106.868 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 7 7 7 10 10 8 8 8 7 7 7 8 8 8 13 13 13 6 6 8 8 13 13 6 6 7 7 13 13 1 1 1 17 17 17 18 18 18 2 2 2 19 19 19 20 20 20 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 7 7 9 9 9 8 8 10 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 3 5 11 17 18 4 5 12 19 20 14 15 16 14 15 16 14 15 16 1 3 1 3 1 3 2 4 2 4 2 4 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 -0.0036 179.1684 -179.998 -59.9551 59.9528 -0.0088 179.4935 -179.9919 -59.9422 59.9753 51.5588 -68.1501 171.7594 177.7086 57.9997 -62.0908 -65.9173 174.3737 54.2832 -88.6402 90.5339 148.0762 -32.7497 30.8018 -150.0241 60.1863 -120.311 -177.0095 2.4932 -58.9714 120.5313 179.9967 -59.0983 59.1021 60.1278 -178.9671 -60.7668 -60.1256 60.7795 178.9798 -179.9715 -59.0764 59.1211 60.1584 -178.9465 -60.749 -60.1219 60.7732 178.9707 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 128 156 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5050 NPrTT= 25494 LenC2= 4602 LenP2D= 15449. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 2.88D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 Using GEDIIS/GDIIS optimizer. local minimum Step number 27 out of a maximum of 128 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00050 0.00296 0.00384 0.00559 0.00584 0.00954 0.01232 0.02134 0.02216 0.03781 0.04460 0.04773 0.04880 0.05405 0.05496 0.05573 0.05597 0.05642 0.05684 0.05704 0.05757 0.05815 0.05824 0.06084 0.10562 0.11340 0.13560 0.13622 0.14782 0.15316 0.15805 0.15905 0.15951 0.16002 0.16019 0.16034 0.16098 0.16293 0.18417 0.20978 0.21566 0.21964 0.23244 0.24342 0.24896 0.26101 0.26961 0.29044 0.30340 0.30928 0.31053 0.32185 0.34071 0.34095 0.34163 0.34177 0.34184 0.34222 0.34234 0.34240 0.34246 0.34270 0.34306 0.34413 0.34563 0.34643 0.39335 0.40489 0.47318 0.50937 0.90919 0.93973 RFO step: Lambda=-2.20547718D-08. 1 2 3 0.00151489 0.00000136 0.00000000 0.00000102 0.00000002 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 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 2.62760 2.83197 2.63209 2.82904 2.36199 2.36421 2.91956 2.90792 2.89141 2.09099 2.08249 2.08376 2.08552 2.88083 2.08836 2.08746 2.88163 2.08811 2.08828 2.08865 2.08476 2.08506 2.08871 2.08522 2.08493 2.03012 2.02340 1.93007 1.93778 1.92457 1.93527 1.85648 1.87728 1.91788 1.92402 1.92799 1.89351 1.90434 1.89553 2.15740 1.93590 2.18934 2.15854 1.93429 2.18999 1.86240 1.88607 1.88655 1.96759 1.96805 1.88987 1.86402 1.88459 1.89031 1.96639 1.96749 1.88797 1.91489 1.93433 1.93701 1.89165 1.89123 1.89358 1.91575 1.93726 1.93557 1.89065 1.89150 1.89188 0.01817 3.12581 3.08964 -1.07318 0.96847 -0.04703 3.12204 3.13705 -1.02711 1.01353 0.87669 -1.20942 2.97873 3.03261 0.94649 -1.14854 -1.17167 3.02540 0.93037 2.76824 -0.40806 0.61088 -2.56542 -1.42513 1.68175 2.20721 -0.90630 -1.92304 1.24663 0.10013 -3.01338 -3.14126 -1.05289 1.05238 1.07413 -3.12068 -1.01541 -1.07262 1.01575 3.12103 3.13629 -1.05736 1.04678 1.06996 -3.12370 -1.01956 -1.07292 1.01661 3.12075 -0.00003 0.00000 -0.00002 0.00001 0.00003 0.00007 0.00000 0.00000 -0.00004 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 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 0.00000 0.00000 0.00001 0.00002 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00009 -0.00005 0.00009 -0.00006 0.00005 0.00002 -0.00001 0.00001 -0.00011 0.00004 -0.00001 0.00001 0.00002 0.00001 0.00001 0.00001 0.00003 -0.00001 0.00004 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00006 0.00001 -0.00005 0.00002 -0.00006 0.00022 -0.00013 -0.00001 -0.00001 0.00001 0.00008 -0.00001 0.00003 -0.00010 0.00001 -0.00002 0.00000 -0.00005 0.00009 -0.00005 -0.00001 0.00000 0.00000 0.00002 0.00001 -0.00002 0.00005 0.00009 0.00003 -0.00003 -0.00005 -0.00009 -0.00001 -0.00003 0.00001 0.00002 0.00002 -0.00001 -0.00002 -0.00001 0.00001 0.00002 0.00000 0.00001 -0.00003 -0.00026 -0.00009 -0.00007 -0.00009 0.00024 0.00047 0.00110 0.00115 0.00111 -0.00006 -0.00004 0.00003 0.00020 0.00022 0.00029 0.00017 0.00018 0.00025 -0.00076 -0.00100 -0.00091 -0.00115 -0.00094 -0.00117 0.00006 0.00029 0.00017 0.00040 0.00012 0.00036 0.00031 0.00030 0.00028 0.00030 0.00030 0.00028 0.00030 0.00030 0.00028 0.00012 0.00012 0.00013 -0.00001 -0.00001 0.00000 0.00016 0.00016 0.00017 -0.00001 0.00003 -0.00003 -0.00001 0.00001 0.00004 0.00003 -0.00001 -0.00007 -0.00001 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00005 -0.00005 0.00002 -0.00005 -0.00006 0.00008 -0.00008 0.00010 -0.00002 0.00001 -0.00003 0.00003 0.00001 0.00001 0.00000 0.00003 -0.00003 -0.00004 -0.00001 0.00005 0.00002 -0.00003 0.00004 -0.00001 0.00000 -0.00002 -0.00004 0.00003 -0.00009 0.00010 -0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00002 -0.00002 0.00000 0.00001 0.00002 -0.00012 -0.00009 0.00003 0.00001 -0.00001 -0.00016 -0.00034 0.00101 0.00113 0.00110 0.00003 0.00000 0.00000 0.00010 0.00007 0.00007 0.00015 0.00012 0.00012 -0.00011 -0.00008 -0.00011 -0.00008 -0.00022 -0.00019 0.00016 -0.00003 0.00019 0.00001 0.00019 0.00001 -0.00003 -0.00003 -0.00003 0.00000 -0.00001 0.00000 0.00004 0.00003 0.00003 0.00017 0.00016 0.00018 0.00010 0.00009 0.00012 0.00003 0.00002 0.00004 -0.00009 -0.00002 0.00006 -0.00008 0.00006 0.00006 0.00002 0.00000 -0.00018 0.00003 0.00000 0.00002 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00003 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00011 -0.00004 -0.00003 -0.00003 -0.00012 0.00029 -0.00021 0.00009 -0.00003 0.00002 0.00005 0.00001 0.00004 -0.00010 0.00001 0.00001 -0.00003 -0.00009 0.00008 0.00000 0.00001 -0.00003 0.00004 0.00001 0.00001 -0.00004 0.00001 0.00012 -0.00006 0.00008 -0.00007 -0.00008 0.00000 -0.00004 0.00001 0.00001 0.00002 0.00001 -0.00005 0.00001 -0.00001 0.00001 0.00001 0.00002 -0.00015 -0.00035 -0.00006 -0.00006 -0.00010 0.00008 0.00013 0.00211 0.00228 0.00222 -0.00003 -0.00005 0.00003 0.00030 0.00029 0.00036 0.00032 0.00030 0.00038 -0.00087 -0.00108 -0.00102 -0.00123 -0.00115 -0.00137 0.00021 0.00026 0.00036 0.00041 0.00032 0.00037 0.00028 0.00027 0.00026 0.00030 0.00029 0.00028 0.00034 0.00033 0.00031 0.00029 0.00028 0.00031 0.00009 0.00008 0.00011 0.00019 0.00018 0.00021 2.62750 2.83196 2.63215 2.82896 2.36205 2.36427 2.91958 2.90792 2.89123 2.09102 2.08248 2.08378 2.08552 2.88084 2.08837 2.08747 2.88164 2.08811 2.08831 2.08865 2.08476 2.08506 2.08871 2.08521 2.08492 2.03023 2.02336 1.93004 1.93775 1.92446 1.93556 1.85627 1.87736 1.91785 1.92404 1.92804 1.89353 1.90438 1.89543 2.15741 1.93591 2.18932 2.15845 1.93438 2.18999 1.86241 1.88604 1.88658 1.96761 1.96807 1.88982 1.86403 1.88472 1.89025 1.96646 1.96742 1.88789 1.91489 1.93428 1.93702 1.89166 1.89125 1.89359 1.91570 1.93727 1.93557 1.89067 1.89151 1.89191 0.01803 3.12546 3.08958 -1.07324 0.96837 -0.04695 3.12217 3.13916 -1.02483 1.01574 0.87666 -1.20947 2.97876 3.03291 0.94678 -1.14818 -1.17135 3.02571 0.93075 2.76737 -0.40914 0.60986 -2.56666 -1.42629 1.68038 2.20742 -0.90604 -1.92267 1.24704 0.10045 -3.01301 -3.14098 -1.05262 1.05264 1.07443 -3.12039 -1.01513 -1.07228 1.01607 3.12134 3.13659 -1.05708 1.04709 1.07005 -3.12362 -1.01945 -1.07273 1.01680 3.12097 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000073 0.000010 0.005270 0.001515 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.205399e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 2 2 3 4 5 5 5 5 6 6 6 9 9 9 10 10 10 11 11 11 12 12 12 7 9 8 10 7 8 6 7 8 13 14 15 16 11 17 18 12 19 20 21 22 23 24 25 26 1.3905 1.4986 1.3928 1.4971 1.2499 1.2511 1.545 1.5388 1.5301 1.1065 1.102 1.1027 1.1036 1.5245 1.1051 1.1046 1.5249 1.105 1.1051 1.1053 1.1032 1.1034 1.1053 1.1034 1.1033 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 8 6 6 6 7 7 8 5 5 5 14 14 15 1 1 3 2 2 4 1 1 1 11 11 17 2 2 2 12 12 19 9 9 9 21 21 22 10 10 10 24 24 25 1 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 9 10 7 8 13 8 13 13 14 15 16 15 16 16 3 5 5 4 5 5 11 17 18 17 18 18 12 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 116.3176 115.9321 110.585 111.0265 110.27 110.8827 106.3686 107.5601 109.8863 110.2382 110.4656 108.4904 109.1108 108.6057 123.6097 110.9187 125.44 123.6755 110.8269 125.477 106.7075 108.0637 108.0912 112.7347 112.7612 108.2813 106.8007 107.9792 108.3066 112.6656 112.729 108.1728 109.7153 110.8289 110.9823 108.3835 108.3596 108.4942 109.7642 110.9969 110.9001 108.3264 108.3749 108.397 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 7 7 7 10 10 8 8 8 7 7 7 8 8 8 13 13 13 6 6 8 8 13 13 6 6 7 7 13 13 1 1 1 17 17 17 18 18 18 2 2 2 19 19 19 20 20 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 7 7 9 9 9 8 8 10 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 3 5 11 17 18 4 5 12 19 20 14 15 16 14 15 16 14 15 16 1 3 1 3 1 3 2 4 2 4 2 4 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 1.0412 179.0957 177.0235 -61.4889 55.4893 -2.6948 178.8795 179.7397 -58.8488 58.0708 50.2306 -69.2948 170.6688 173.7555 54.23 -65.8063 -67.1317 173.3428 53.3065 158.6087 -23.3801 35.0009 -146.9879 -81.6542 96.357 126.4638 -51.9274 -110.182 71.4268 5.7373 -172.654 -179.9811 -60.3264 60.2972 61.5432 -178.8021 -58.1785 -61.4567 58.1981 178.8216 179.6964 -60.5823 59.976 61.3039 -178.9747 -58.4164 -61.4736 58.2477 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 160.08319999999998 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-0.29313 0.29749 0.41837 -1.06665 -0.02693 -0.11698 -0.77388 0.08605 1.48602 -1.23821 -0.03309 -0.79193 0.53353 -0.29581 0.44282 -0.16459 -0.20804 0.08880 -0.17160 -0.15768 0.20374 0.01980 0.00923 -0.01033 0.04082 -0.03041 -0.02559 -0.02801 -0.06133 -0.06577 -0.05408 -0.05776 -0.11266 0.01699 -0.00411 -0.00124 0.00153 -0.00168 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13231 0.85932 0.94860 0.87585 1.00607 1.20759 1.24247 0.13615 0.39170 0.43726 1.13230 0.85934 0.94682 0.87923 0.99945 1.20082 1.25852 0.12703 0.37912 0.45509 1.13251 0.85915 0.97869 0.84049 1.31128 1.05877 1.02114 0.42299 0.21365 0.34589 1.13250 0.85916 0.97861 0.84057 1.31580 1.06890 1.00741 0.42601 0.19314 0.35964 1.17419 0.81397 0.72438 0.63487 0.85738 0.90397 0.92007 0.08075 0.09843 0.09614 1.17420 0.81430 0.72643 0.69526 0.94862 0.91535 0.86499 0.23772 0.20475 0.13437 1.17454 0.81393 0.80170 0.22552 0.87413 0.84916 0.75055 0.05312 0.07186 0.15830 1.17455 0.81395 0.80242 0.22117 0.86409 0.86866 0.74011 0.05586 0.05872 0.17736 1.17432 0.81426 0.74902 0.57335 0.72730 0.91605 0.97989 0.01580 0.10759 0.17561 1.17432 0.81426 0.74925 0.57294 0.73960 0.90345 0.97968 0.01506 0.09217 0.19070 1.17418 0.81434 0.72683 0.67193 0.90417 0.90600 0.92776 0.17048 0.17572 0.21170 1.17418 0.81434 0.72682 0.67223 0.89839 0.90167 0.93793 0.16185 0.16885 0.22719 0.50960 0.22681 0.51313 0.24970 0.51189 0.25291 0.51124 0.23331 0.51782 0.25762 0.51742 0.25452 0.51767 0.25675 0.51775 0.25565 0.51174 0.27164 0.51266 0.25820 0.51279 0.26005 0.51165 0.27118 0.51270 0.25980 0.51273 0.25868 0.2329 3.2247 0.6024 3.2887 -51.2184 -81.4620 -69.5954 -0.4700 -0.7066 -2.7725 16.2069 -14.0367 -2.1702 -0.4700 -0.7066 -2.7725 -1.2091 2.0016 -0.3963 -0.5237 -10.0091 9.9685 1.8988 -3.5078 1.7831 4.5278 -3086.0167 -453.5771 -267.0016 -7.8279 15.1021 1.5419 -1.1426 7.9670 7.6206 -682.0512 -626.6494 -115.3837 -8.7483 -3.3442 -2.5960 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 0 160.08319999999998 AuxInfo=1/0/N:11,12,6,9,10,5,7,8,3,4,1,2/E:(1,2)(4,5)(7,8)(9,10)(11,12)/CRV:7.3,8.3,9.1,10.1/rA:26OOO1O1CCC3C3CCCCHHHHHHHHHHHHHH/rB:;;;;s5;s1s3s5;s2s4s5;s1;s2;s9;s10;s5;s6;s6;s6;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.281183 0.000000 2.328024 4.630265 0.000000 3.271751 2.331884 4.157316 0.000000 2.414374 2.407605 2.482080 2.475537 0.000000 3.731679 3.558136 2.881489 3.033893 1.544964 0.000000 1.390464 3.417271 1.249910 3.168307 1.538803 2.535073 0.000000 2.710813 1.392842 3.662297 1.251084 1.530069 2.534632 2.527361 0.000000 1.498616 4.717894 2.763407 4.540263 3.809714 4.963180 2.454975 4.167121 0.000000 4.299971 1.497065 5.922617 2.758727 3.797867 4.819754 4.690598 2.450496 5.595908 0.000000 2.425580 5.035340 4.249385 5.053537 4.821895 6.134469 3.720152 4.775236 1.524471 5.569108 0.000000 5.236915 2.426149 6.950546 4.247481 4.817595 5.906896 5.712999 3.720743 6.461325 1.524893 6.272409 0.000000 2.814707 2.374909 3.006022 3.315262 1.106502 2.189922 2.133531 2.141740 4.177280 3.871506 5.106994 4.565466 0.000000 4.059019 4.436005 2.593712 4.045601 2.181649 1.102004 2.700920 3.485842 5.092932 5.790742 6.420097 6.790408 2.572899 0.000000 3.966081 3.995895 3.102995 2.757328 2.186650 1.102677 2.860067 2.740490 5.088192 5.052779 6.235968 6.321505 3.100973 1.789154 0.000000 4.576103 3.584275 3.938433 3.365121 2.190247 1.103610 3.491978 2.836891 5.908834 4.751878 6.984426 5.718792 2.493851 1.796863 1.791753 0.000000 2.119947 5.256596 2.740116 5.346377 4.133727 5.229998 2.729033 4.791294 1.105111 6.284534 2.201692 7.012392 4.294483 5.151313 5.510932 6.172817 0.000000 2.119953 5.296501 2.672274 4.622678 4.118812 5.010477 2.686124 4.492423 1.104638 6.144707 2.201654 7.179512 4.704126 5.096214 4.922616 6.039441 1.790909 0.000000 4.033689 2.117405 5.899301 2.718511 4.105664 5.226842 4.678172 2.701957 5.148562 1.104978 4.914635 2.201111 4.349848 6.181145 5.311101 5.357933 5.960719 5.648271 0.000000 4.994529 2.121711 6.355465 2.679734 4.120148 4.826294 5.182121 2.701517 6.334455 1.105069 6.414464 2.201963 4.328716 5.878751 4.923051 4.604462 7.067208 6.747952 1.789922 0.000000 3.398537 6.140242 4.896134 6.067124 5.812684 7.057172 4.583808 5.845792 2.163897 6.647798 1.105267 7.316085 6.101246 7.251052 7.117679 7.959662 2.552199 2.551780 5.947632 7.488860 0.000000 2.677530 4.833979 4.647348 4.576981 4.899921 6.175200 3.980722 4.536558 2.176491 5.124280 1.103209 5.945997 5.329936 6.619729 6.134917 6.981586 3.114013 2.547291 4.317041 5.889466 1.791030 0.000000 2.679648 4.791629 4.689030 5.308337 4.914642 6.356855 4.012105 4.834394 2.178543 5.291932 1.103368 5.743611 4.974320 6.664630 6.618413 7.099460 2.549441 3.115340 4.718917 6.253581 1.790888 1.790735 0.000000 6.103384 3.398923 7.912428 4.891246 5.806168 6.850472 6.665563 4.582389 7.251552 2.164914 6.900885 1.105295 5.635199 7.782415 7.167763 6.639700 7.875014 7.936234 2.550726 2.552787 7.901564 6.454218 6.378954 0.000000 5.747982 2.683554 7.198960 4.659705 4.915157 5.840289 6.006977 4.001591 7.064548 2.179160 7.045642 1.103448 4.508722 6.684336 6.368895 5.469986 7.514128 7.790382 3.115370 2.550408 8.108841 6.814799 6.497985 1.790603 0.000000 4.932503 2.676978 6.795668 4.679345 4.899191 6.171694 5.574178 3.998576 6.020860 2.177825 5.711419 1.103295 4.525123 6.947879 6.669838 6.114304 6.480929 6.856592 2.548892 3.114964 6.709155 5.510745 5.036011 1.791025 1.789776 0.000000 1.0338229 0.5987689 0.4274928 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= 146 146 146 146 146 MxSgAt= 26 MxSgA2= 26. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5050 NPrTT= 25494 LenC2= 4726 LenP2D= 15766. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 3.57D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 146 146 146 146 146 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -613.032480621381 -613.135337292255 -0.102856670875 -613.196171912112 -0.060834619856 -612.740784314297 0.455387597815 -613.355026264952 -0.614241950655 -613.383599619574 -0.028573354622 -613.385106065334 -0.001506445760 -613.385159154047 -0.000053088713 -613.385169647955 -0.000010493908 -613.385173524667 -0.000003876712 -613.385253644462 -0.000080119795 -613.385253764351 -0.000000119888 -613.385253742233 0.000000022118 -613.385253774990 -0.000000032756 -613.385253780135 -0.000000005145 -613.385253780244 -0.000000000109 -613.385253780239 0.000000000005 -613.385253780 17 6.113490047229e+02 -2.899313405230e+03 9.428962371816e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62532729. IVT= 86978 IEndB= 86978 NGot= 2818572288 MDV= 2757693460 LenX= 2757693460 LenY= 2757671115 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.16113117e-02 1.26867940e+00 2.37016469e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 8 8 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.007708585 0.021160293 0.008369685 -0.006149455 0.022675886 -0.002111864 -0.013254682 -0.031669443 -0.015321324 0.011222351 -0.036213776 0.005574162 0.000240721 0.004378257 0.009087300 0.000687699 0.011000922 -0.011649803 0.032627936 0.012471486 0.006853439 -0.029489027 0.013932038 -0.004774447 -0.029966364 -0.008637095 0.001048045 0.028897678 -0.009870697 0.004559601 0.004013846 0.008184796 0.002588926 -0.003338002 0.008858898 -0.001054878 -0.001304648 0.007197252 0.000890915 -0.005077861 0.003020889 -0.000014075 0.000266152 -0.004339246 -0.003951658 0.003987639 0.002027247 0.001929573 -0.000043562 -0.005745837 -0.005905874 0.001422619 -0.007957618 -0.000010845 -0.001778483 -0.007208329 0.003557372 -0.000821575 -0.007571898 -0.002762873 -0.005577981 -0.003291083 -0.000332371 0.000143204 0.000478537 0.006575370 -0.001856948 0.004923668 -0.004100902 0.005244045 -0.003569676 0.000999404 0.001981630 0.002487529 -0.005840621 0.000214483 0.003276998 0.005797742 0.036213776 0.011041702 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -613.403230336072 -613.403258421649 -0.000028085577 -613.403258373646 0.000000048003 -613.403258530234 -0.000000156588 -613.403258630185 -0.000000099951 -613.403258635573 -0.000000005388 -613.403258635740 -0.000000000167 -613.403258635746 -0.000000000006 -613.403258635764 -0.000000000018 -613.403258636 9 6.105515353751e+02 -2.908386581182e+03 9.480154738246e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62532729. IVT= 86978 IEndB= 86978 NGot= 2818572288 MDV= 2757693460 LenX= 2757693460 LenY= 2757671115 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= 11026 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 O O O O O O O O O O O O O O O O O O O O O O O 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 -18.810505 -18.806716 -18.766674 -18.760113 -10.035093 -10.030052 -9.960696 -9.957616 -9.937963 -9.898937 -9.897879 -9.892625 -1.014835 -1.006193 -0.935995 -0.930377 -0.745404 -0.706644 -0.697187 -0.615133 -0.592946 -0.561093 -0.522780 -0.500247 -0.471015 -0.454320 -0.435943 -0.431445 -0.410225 -0.398722 -0.380335 -0.371227 -0.365703 -0.361581 -0.355206 -0.354109 -0.334902 -0.332103 -0.326689 -0.317676 -0.314611 -0.304368 -0.299478 -0.262533 -0.256057 -0.234714 -0.226500 -0.053165 -0.045130 0.043326 0.059278 0.085124 0.087539 0.096821 0.103996 0.114446 0.123554 0.143386 0.146918 0.158567 0.160924 0.164749 0.166542 0.170473 0.178752 0.180312 0.183801 0.186372 0.191590 0.194511 0.203445 0.216695 0.239113 0.250070 0.264332 0.266743 0.269582 0.273928 0.278069 0.280306 0.291261 0.293866 0.310157 0.320580 0.348873 0.368098 0.380003 0.400913 0.405527 0.418104 0.430723 0.449695 0.460517 0.484874 0.490602 0.506271 0.521401 0.542107 0.559948 0.647552 0.684246 0.731143 0.736418 0.766448 0.795954 0.819548 0.836351 0.852739 0.859644 0.871978 0.883256 0.905453 0.916650 0.945682 0.951914 0.978121 1.005416 1.036359 1.059963 1.064168 1.065289 1.074052 1.080651 1.081528 1.102137 1.114618 1.136842 1.179040 1.253112 1.267984 1.307562 1.409558 1.639737 1.695897 1.728161 1.757373 22.357266 22.480092 22.487464 22.492643 22.585974 22.612690 22.614143 22.654540 41.492589 41.512473 41.542420 41.556004 29.115522 29.115582 29.116940 29.116962 15.957020 15.956802 15.959745 15.959765 15.955487 15.956556 15.956587 15.956843 2.465651 2.512538 2.817517 2.815618 1.532969 1.544632 1.503041 1.483279 1.651062 1.528319 1.709284 1.721732 1.473817 1.288543 1.187255 1.180070 2.035711 2.154313 1.576242 1.452091 1.393372 1.399783 1.299100 1.193470 1.389115 1.309898 1.180874 1.384199 1.465691 1.997939 2.121875 2.226557 2.291598 2.433146 2.431657 2.325354 2.334983 2.127404 2.316072 1.253379 1.193101 1.240978 1.118891 1.198619 1.215753 1.599967 1.520480 1.072029 1.139227 1.305933 1.354479 1.210493 1.000868 1.164835 1.169220 1.205438 1.337453 1.587289 1.638858 1.602241 1.747779 1.526478 1.298413 1.457033 1.464364 1.374384 1.637091 1.740229 1.687920 1.532696 1.505472 1.619883 1.960467 2.330745 2.457210 1.967650 2.089821 1.989990 2.369711 1.973957 2.187368 2.243584 2.531792 2.655934 2.398474 2.148785 2.472530 2.339456 2.569913 2.370390 2.712304 2.481394 2.572337 2.648310 2.789644 2.881575 2.924340 2.927862 2.761284 3.029709 2.977387 3.080512 3.058067 2.749760 2.764655 2.805983 2.506542 2.572557 2.554665 2.654734 2.626868 2.645188 2.674711 2.628600 2.660579 2.687890 2.672271 2.735708 3.254032 3.043814 5.064436 5.180692 5.269215 5.400133 57.404080 57.403504 57.404895 57.399940 57.402880 57.382201 57.381878 57.383014 105.851238 105.848112 105.840703 105.841336 6.105515353751D+02 PT3206.200S 2017-04-17T02:24:13.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O O O C C C C C C C C H H H H H H H H H H H H H H -0.237332 -0.237736 -0.184555 -0.181751 -0.304163 -0.715984 0.227200 0.223110 -0.233182 -0.231423 -0.683103 -0.683452 0.263583 0.237165 0.235201 0.255446 0.224561 0.228057 0.225583 0.226604 0.216618 0.229142 0.227156 0.217168 0.227501 0.228585 0.00000 -10.03005 -9.96070 -9.95762 -9.93796 -9.89894 -9.89788 -9.89263 -1.01483 -1.00619 -0.93600 -0.93038 -0.74540 -0.70664 -0.69719 -0.61513 -0.59295 -0.56109 -0.52278 -0.50025 -0.47102 -0.45432 -0.43594 -0.43144 -0.41022 -0.39872 -0.38033 -0.37123 -0.36570 -0.36158 -0.35521 -0.35411 -0.33490 -0.33210 -0.32669 -0.31768 -0.31461 -0.30437 -0.29948 -0.26253 -0.25606 -0.23471 -0.22650 -0.05317 -0.04513 0.04333 0.05928 0.08512 0.08754 0.09682 0.10400 0.11445 0.12355 0.14339 0.14692 0.15857 0.16092 0.16475 0.16654 0.17047 0.17875 0.18031 0.18380 0.18637 0.19159 0.19451 0.20344 0.21669 0.23911 0.25007 0.26433 0.26674 0.26958 0.27393 0.27807 0.28031 0.29126 0.29387 0.31016 0.32058 0.34887 0.36810 0.38000 0.40091 0.40553 0.41810 0.43072 0.44969 0.46052 0.48487 0.49060 0.50627 0.52140 0.54211 0.55995 0.64755 0.68425 0.73114 0.73642 0.76645 0.79595 0.81955 0.83635 0.85274 0.85964 0.87198 0.88326 0.90545 0.91665 0.94568 0.95191 0.97812 1.00542 1.03636 1.05996 1.06417 1.06529 1.07405 1.08065 1.08153 1.10214 1.11462 1.13684 1.17904 1.25311 1.26798 1.30756 1.40956 1.63974 1.69590 1.72816 1.75737 22.35727 22.48009 22.48746 22.49264 22.58597 22.61269 22.61414 22.65454 41.49259 41.51247 41.54242 41.55600 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.81051 -18.80672 -18.76667 -18.76011 -10.03509 -10.03005 -9.96070 -9.95762 -9.93796 -9.89894 -9.89788 -9.89263 -1.01483 -1.00619 -0.93600 -0.93038 -0.74540 -0.70664 -0.69719 -0.61513 -0.59295 -0.56109 -0.52278 -0.50025 -0.47102 -0.45432 -0.43594 -0.43144 -0.41022 -0.39872 -0.38033 -0.37123 -0.36570 -0.36158 -0.35521 -0.35411 -0.33490 -0.33210 -0.32669 -0.31768 -0.31461 -0.30437 -0.29948 -0.26253 -0.25606 -0.23471 -0.22650 -0.05317 -0.04513 0.04333 0.05928 0.08512 0.08754 0.09682 0.10400 0.11445 0.12355 0.14339 0.14692 0.15857 0.16092 0.16475 0.16654 0.17047 0.17875 0.18031 0.18380 0.18637 0.19159 0.19451 0.20344 0.21669 0.23911 0.25007 0.26433 0.26674 0.26958 0.27393 0.27807 0.28031 0.29126 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-0.03371 -0.03717 0.02878 -0.02613 0.01235 -0.09106 0.00179 -0.00771 0.08126 -0.10435 0.02772 0.00063 -0.00392 0.00282 0.00040 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 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1.12537 1.18263 1.09985 0.32427 0.39591 0.29293 1.13254 0.85914 0.97798 0.85354 1.15998 1.01786 1.19686 0.29530 0.37896 0.36053 1.13254 0.85915 0.97747 0.85038 1.15259 1.05145 1.17224 0.41187 0.20685 0.42128 1.17425 0.81400 0.72561 0.63925 0.84396 0.92100 0.89121 0.08554 0.15074 0.05157 1.17423 0.81437 0.72445 0.70785 0.93564 0.94375 0.83396 0.21417 0.23031 0.12281 1.17466 0.81395 0.80753 0.24223 0.91683 0.72012 0.79153 0.03771 0.17309 0.05865 1.17465 0.81390 0.80664 0.24705 0.78383 0.86074 0.78408 0.11710 0.05731 0.08733 1.17445 0.81422 0.75136 0.60257 0.70055 0.97520 0.89717 0.06206 0.18672 0.06286 1.17444 0.81423 0.75084 0.60106 0.85695 0.87757 0.84004 0.11629 0.09268 0.10091 1.17421 0.81437 0.72620 0.68339 0.92818 0.93429 0.85923 0.21017 0.22648 0.11657 1.17422 0.81437 0.72620 0.68216 0.91515 0.89757 0.90827 0.19837 0.16822 0.18856 0.50548 0.22264 0.50707 0.24396 0.50706 0.24606 0.51036 0.26963 0.51298 0.25874 0.51248 0.25366 0.51274 0.25690 0.51271 0.25833 0.50702 0.27999 0.50831 0.25751 0.50873 0.26139 0.50718 0.28104 0.50878 0.26183 0.50865 0.25978 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 O O O O C C C C C C C C H H H H H H H H H H H H H H -0.262119 -0.262436 -0.232689 -0.235827 -0.297143 -0.701528 0.263711 0.267370 -0.227150 -0.225004 -0.673102 -0.673074 0.271886 0.248968 0.246882 0.220012 0.228288 0.233856 0.230358 0.228961 0.212988 0.234179 0.229877 0.211785 0.229383 0.231569 0.00000 3.82721098e-01 5.09675116e-01 1.13167994e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9728 1.2955 2.8764 3.3013 -64.0450 -75.3025 -70.5603 2.3002 -5.7963 -1.9193 5.9243 -5.3332 -0.5910 2.3002 -5.7963 -1.9193 25.9460 -53.1042 62.4258 -0.6058 -25.7933 56.9563 24.9365 -20.6016 20.7640 -8.8622 -1907.2541 -298.0542 -1285.4381 24.2197 -141.8801 20.0668 28.1713 -122.3527 40.6305 -391.5270 -569.1750 -261.8959 24.7854 -27.8289 20.0967 0 -613.4032586 5.135E-9 2.087E-5 4.4045526,-3.9651258,-0.4394267,1.7101326,-4.3094435,-1.426952 C01 [X(C8H14O4)] 0.3827211 0.5096751 1.1316799 @ 0.000002227 0.000009046 -0.000030156 0.000008045 -0.000018074 -0.000027628 -0.000025410 0.000006511 -0.000017879 0.000003325 -0.000073752 -0.000004196 0.000027133 -0.000057165 0.000036766 0.000002787 0.000019673 0.000017195 0.000012007 -0.000009887 0.000029530 -0.000019989 0.000126311 -0.000000392 0.000006644 -0.000001663 0.000008918 -0.000008635 0.000002175 0.000024842 0.000000911 0.000001005 0.000004644 -0.000003484 0.000012271 -0.000000512 -0.000008713 0.000012193 -0.000004902 -0.000001735 -0.000004728 -0.000001638 -0.000000311 -0.000008682 -0.000007180 0.000002453 -0.000009013 -0.000003902 -0.000001338 0.000003110 -0.000002760 -0.000002984 0.000002233 -0.000002829 0.000001094 -0.000009029 -0.000009753 0.000006168 -0.000000598 -0.000002805 -0.000000710 0.000002548 -0.000001052 -0.000000826 0.000001577 -0.000000176 0.000000581 0.000002043 -0.000001875 0.000001285 -0.000003412 -0.000000800 -0.000001170 -0.000001648 -0.000001443 0.000000642 -0.000003045 -0.000000018 160.08319999999998 AuxInfo=1/0/N:11,12,6,9,10,5,7,8,3,4,1,2/E:(1,2)(4,5)(7,8)(9,10)(11,12)/CRV:7.3,8.3,9.1,10.1/rA:26OOO1O1CCC3C3CCCCHHHHHHHHHHHHHH/rB:;;;;s5;s1s3s5;s2s4s5;s1;s2;s9;s10;s5;s6;s6;s6;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2158 CBGUSER 000011857 EM64L-G09RevD.01 17-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C8H14O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 160.08319999999998 0 1 AuxInfo=1/0/N:11,12,6,9,10,5,7,8,3,4,1,2/E:(1,2)(4,5)(7,8)(9,10)(11,12)/CRV:7.3,8.3,9.1,10.1/rA:26OOO1O1CCC3C3CCCCHHHHHHHHHHHHHH/rB:;;;;s5;s1s3s5;s2s4s5;s1;s2;s9;s10;s5;s6;s6;s6;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2889.inp" -scrdir="/scratch/" chk=000011857-Freq.chk nprocshared=12 mem=21GB #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 000011857 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 16 16 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000122 0.000033 0.081746 0.033861 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.430361e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 736.4163036954 148 344 148 47 47 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.08319999999998 AuxInfo=1/0/N:11,12,6,9,10,5,7,8,3,4,1,2/E:(1,2)(4,5)(7,8)(9,10)(11,12)/CRV:7.3,8.3,9.1,10.1/rA:26OOO1O1CCC3C3CCCCHHHHHHHHHHHHHH/rB:;;;;s5;s1s3s5;s2s4s5;s1;s2;s9;s10;s5;s6;s6;s6;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.281183 0.000000 2.328024 4.630266 0.000000 3.271751 2.331883 4.157316 0.000000 2.414374 2.407605 2.482080 2.475537 0.000000 3.731679 3.558136 2.881490 3.033893 1.544964 0.000000 1.390464 3.417270 1.249911 3.168307 1.538803 2.535073 0.000000 2.710813 1.392842 3.662297 1.251084 1.530069 2.534632 2.527361 0.000000 1.498616 4.717894 2.763406 4.540262 3.809714 4.963180 2.454975 4.167121 0.000000 4.299971 1.497065 5.922618 2.758727 3.797868 4.819755 4.690598 2.450497 5.595908 0.000000 2.425581 5.035341 4.249385 5.053537 4.821896 6.134470 3.720153 4.775236 1.524472 5.569109 0.000000 5.236914 2.426148 6.950546 4.247480 4.817595 5.906896 5.712999 3.720742 6.461324 1.524892 6.272409 0.000000 2.814707 2.374909 3.006023 3.315263 1.106503 2.189922 2.133530 2.141740 4.177280 3.871506 5.106995 4.565466 0.000000 4.059019 4.436005 2.593713 4.045601 2.181649 1.102004 2.700920 3.485842 5.092932 5.790742 6.420098 6.790408 2.572899 0.000000 3.966081 3.995894 3.102996 2.757328 2.186650 1.102677 2.860067 2.740489 5.088192 5.052779 6.235969 6.321505 3.100973 1.789154 0.000000 4.576103 3.584275 3.938433 3.365122 2.190247 1.103610 3.491978 2.836891 5.908834 4.751878 6.984427 5.718792 2.493851 1.796862 1.791753 0.000000 2.119947 5.256597 2.740116 5.346378 4.133727 5.229999 2.729033 4.791295 1.105111 6.284535 2.201692 7.012392 4.294483 5.151314 5.510933 6.172818 0.000000 2.119953 5.296501 2.672274 4.622678 4.118812 5.010477 2.686125 4.492423 1.104638 6.144707 2.201654 7.179511 4.704126 5.096214 4.922616 6.039441 1.790908 0.000000 4.033689 2.117405 5.899302 2.718510 4.105664 5.226842 4.678172 2.701957 5.148563 1.104978 4.914635 2.201111 4.349848 6.181145 5.311101 5.357933 5.960719 5.648271 0.000000 4.994529 2.121711 6.355465 2.679734 4.120148 4.826294 5.182121 2.701517 6.334455 1.105069 6.414464 2.201962 4.328716 5.878750 4.923051 4.604463 7.067208 6.747952 1.789922 0.000000 3.398537 6.140242 4.896134 6.067124 5.812684 7.057172 4.583808 5.845792 2.163897 6.647799 1.105266 7.316085 6.101246 7.251051 7.117679 7.959662 2.552198 2.551779 5.947632 7.488859 0.000000 2.677531 4.833979 4.647348 4.576980 4.899921 6.175200 3.980722 4.536558 2.176492 5.124280 1.103209 5.945997 5.329936 6.619729 6.134917 6.981586 3.114013 2.547291 4.317041 5.889465 1.791029 0.000000 2.679648 4.791629 4.689030 5.308337 4.914642 6.356855 4.012105 4.834394 2.178544 5.291932 1.103367 5.743610 4.974320 6.664630 6.618413 7.099460 2.549442 3.115340 4.718916 6.253581 1.790888 1.790735 0.000000 6.103384 3.398924 7.912428 4.891246 5.806168 6.850472 6.665563 4.582389 7.251552 2.164913 6.900885 1.105295 5.635199 7.782415 7.167762 6.639701 7.875014 7.936234 2.550725 2.552787 7.901563 6.454217 6.378953 0.000000 5.747982 2.683554 7.198960 4.659705 4.915157 5.840289 6.006976 4.001591 7.064548 2.179159 7.045642 1.103449 4.508722 6.684336 6.368894 5.469986 7.514128 7.790382 3.115370 2.550408 8.108840 6.814798 6.497984 1.790603 0.000000 4.932503 2.676978 6.795668 4.679346 4.899191 6.171695 5.574177 3.998577 6.020861 2.177825 5.711419 1.103295 4.525123 6.947879 6.669838 6.114305 6.480930 6.856592 2.548893 3.114964 6.709156 5.510745 5.036011 1.791025 1.789775 0.000000 C8H14O4 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 0 160.08319999999998 AuxInfo=1/0/N:11,12,6,9,10,5,7,8,3,4,1,2/E:(1,2)(4,5)(7,8)(9,10)(11,12)/CRV:7.3,8.3,9.1,10.1/rA:26OOO1O1CCC3C3CCCCHHHHHHHHHHHHHH/rB:;;;;s5;s1s3s5;s2s4s5;s1;s2;s9;s10;s5;s6;s6;s6;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0338229 0.5987689 0.4274928 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= 5050 NPrTT= 25494 LenC2= 4726 LenP2D= 15766. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 3.57D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 146 146 146 146 146 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -613.059073737904 -613.152254500974 -0.093180763070 -613.203549331404 -0.051294830430 -612.738691484896 0.464857846508 -613.375582156435 -0.636890671538 -613.401195421652 -0.025613265217 -613.403157002082 -0.001961580430 -613.403235096493 -0.000078094411 -613.403255347983 -0.000020251490 -613.403260281376 -0.000004933393 -613.403265735171 -0.000005453794 -613.403265752570 -0.000000017400 -613.403265813801 -0.000000061230 -613.403265836712 -0.000000022912 -613.403265853234 -0.000000016522 -613.403265853498 -0.000000000264 -613.403265853495 0.000000000003 -613.403265853488 0.000000000008 -613.403265853 18 6.105515718230e+02 -2.908386638200e+03 9.480154968286e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=62532977. IVT= 87226 IEndB= 87226 NGot= 2818572288 MDV= 2757693212 LenX= 2757693212 LenY= 2757670867 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2818571876 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=62453433. 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 5.86D-15 1.23D-09 XBig12= 1.12D+02 3.71D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 5.86D-15 1.23D-09 XBig12= 7.62D+01 2.73D+00. 78 vectors produced by pass 2 Test12= 5.86D-15 1.23D-09 XBig12= 1.72D-01 4.77D-02. 78 vectors produced by pass 3 Test12= 5.86D-15 1.23D-09 XBig12= 9.32D-05 1.20D-03. 40 vectors produced by pass 4 Test12= 5.86D-15 1.23D-09 XBig12= 6.07D-09 7.82D-06. 3 vectors produced by pass 5 Test12= 5.86D-15 1.23D-09 XBig12= 4.13D-13 5.63D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 355 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 100.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 112.245 6.268 108.006 -0.933 0.466 81.235 170.043 21.898 159.939 -2.738 -1.702 152.528 (Enter /mnt/data/applications/G09/g09/l716.exe) PT737.700S 2017-04-17T02:25:17.000+02:00 -18.81050 -18.80672 -18.76667 -18.76011 -10.03509 -10.03006 -9.96069 -9.95761 -9.93796 -9.89894 -9.89788 -9.89263 -1.01483 -1.00619 -0.93599 -0.93038 -0.74541 -0.70664 -0.69719 -0.61513 -0.59295 -0.56109 -0.52278 -0.50025 -0.47102 -0.45432 -0.43594 -0.43144 -0.41022 -0.39872 -0.38034 -0.37123 -0.36570 -0.36158 -0.35521 -0.35411 -0.33490 -0.33210 -0.32669 -0.31768 -0.31461 -0.30437 -0.29948 -0.26253 -0.25606 -0.23471 -0.22650 -0.05316 -0.04513 0.04333 0.05928 0.08513 0.08753 0.09682 0.10400 0.11445 0.12356 0.14339 0.14691 0.15857 0.16092 0.16475 0.16653 0.17046 0.17875 0.18031 0.18380 0.18638 0.19159 0.19451 0.20343 0.21670 0.23913 0.25007 0.26435 0.26674 0.26958 0.27395 0.27805 0.28031 0.29127 0.29388 0.31016 0.32058 0.34889 0.36810 0.37999 0.40092 0.40550 0.41809 0.43071 0.44965 0.46049 0.48489 0.49062 0.50626 0.52138 0.54207 0.55997 0.64756 0.68421 0.73115 0.73643 0.76643 0.79595 0.81955 0.83636 0.85272 0.85963 0.87199 0.88325 0.90545 0.91664 0.94568 0.95191 0.97814 1.00542 1.03635 1.05996 1.06416 1.06529 1.07406 1.08065 1.08154 1.10215 1.11462 1.13684 1.17903 1.25311 1.26798 1.30754 1.40955 1.63973 1.69588 1.72814 1.75737 22.35727 22.48010 22.48747 22.49265 22.58597 22.61270 22.61415 22.65454 41.49259 41.51247 41.54242 41.55601 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 O O O O C C C C C C C C H H H H H H H H H H H H H H -0.262157 -0.262382 -0.232698 -0.235766 -0.297140 -0.701541 0.263762 0.267154 -0.227047 -0.224884 -0.673212 -0.673076 0.271882 0.248993 0.246885 0.220013 0.228265 0.233839 0.230321 0.228941 0.213018 0.234197 0.229899 0.211788 0.229376 0.231568 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O O O C C C C C C C C -0.262157 -0.262382 -0.232698 -0.235766 -0.025257 0.014350 0.263762 0.267154 0.235057 0.234379 0.003903 -0.000344 0.00000 5.94021470e-01 1.01166533e+00 -5.57352842e-01 1.12245268e+02 6.26784018e+00 1.08005962e+02 -9.32983897e-01 4.66215026e-01 8.12350983e+01 -7.4253 -0.0007 -0.0006 0.0007 2.8634 5.3396 18.7759 26.1766 54.0413 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.2345 26.1420 54.0174 59.3734 79.7077 125.8535 131.7723 145.1931 200.0584 209.3688 247.2330 252.1800 267.6208 281.8361 329.0760 345.7547 394.6432 438.4327 541.2691 658.5638 694.3393 757.1919 798.3489 799.0909 804.4903 816.4360 850.1633 906.5214 1013.8403 1023.3828 1029.0886 1079.7836 1092.5873 1111.9327 1114.7724 1121.9657 1135.8797 1136.0215 1169.2876 1248.0351 1249.9930 1280.8243 1298.8348 1355.0790 1357.6965 1393.5705 1400.1768 1401.4013 1462.5636 1464.2314 1467.9453 1473.5126 1474.9105 1480.2880 1486.5511 1487.0165 1635.0548 1647.3700 2996.2426 2996.6245 3005.3824 3010.4770 3011.8632 3021.0804 3068.9620 3071.7883 3092.9398 3093.5313 3105.9407 3107.6558 3109.3658 3117.2417 3.8244 3.2395 3.2116 3.0108 3.6883 2.6914 2.6331 2.7521 1.0772 2.1186 1.5473 1.6752 2.4396 3.6001 5.5616 3.5145 4.1009 4.2794 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