Gaussian 09 GINC-KIMIK2073 CBGUSER 000236032 EM64L-G09RevD.01 16-Dec-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 296.2111999999998 0 1 AuxInfo=1/0/N:12,13,16,17,10,11,20,21,14,15,8,9,18,19,6,7,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.1,16.1,19.1,20.1/rA:31SO1O1OOO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:s1;s1;;;;;s1;s1;s8;s9;s8;s9;s10;s11;s12;s13;s4s14s16;s5s15s17;s6s14;s7s15;s10;s11;s12;s13;s16;s17;s20;s21;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4431.inp" -scrdir="/scratch/" chk=000236032.chk nprocshared=4 mem=3GB #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 000236032 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 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 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 R27 R28 R29 R30 R31 R32 1 1 1 1 4 4 5 5 6 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 20 21 2 3 8 9 18 30 19 31 20 21 10 12 11 13 14 22 15 23 16 24 17 25 18 20 19 21 18 26 19 27 28 29 1.4508 1.4601 1.7301 1.7375 1.3356 1.0569 1.3635 0.9946 1.2289 1.212 1.3859 1.4158 1.3941 1.4034 1.4082 1.0991 1.4031 1.1001 1.3789 1.0989 1.3922 1.1006 1.4228 1.4598 1.4107 1.4852 1.4199 1.0903 1.4066 1.0859 1.0993 1.1018 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 2 2 2 3 3 8 18 19 1 1 10 1 1 11 8 8 14 9 9 15 8 8 16 9 9 17 10 10 18 11 11 19 12 12 18 13 13 19 4 4 14 5 5 15 6 6 14 7 7 15 1 1 1 1 1 1 4 5 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 3 8 9 8 9 9 30 31 10 12 12 11 13 13 14 22 22 15 23 23 16 24 24 17 25 25 18 20 20 19 21 21 18 26 26 19 27 27 14 16 16 15 17 17 14 28 28 15 29 29 120.4949 108.2092 108.4916 107.5154 106.5091 104.5132 112.7145 112.9094 120.1345 119.6333 120.1748 120.875 118.9762 120.112 120.9043 120.11 118.9842 120.8446 121.2945 117.8605 120.8073 119.3169 119.8722 120.7323 119.5997 119.6674 118.0788 122.1058 119.8118 117.8259 120.5021 121.6718 118.9018 122.2397 118.8559 118.3247 120.6046 121.0684 122.6212 116.2864 121.092 115.7852 122.0717 122.1428 120.9426 120.6739 118.3835 121.8882 122.6021 115.5092 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 2 2 3 3 9 9 2 2 3 3 8 8 30 30 31 31 1 1 12 12 1 1 10 10 1 1 13 13 1 1 11 11 8 8 22 22 9 9 23 23 8 8 24 24 9 9 25 25 10 10 20 20 10 10 18 18 11 11 21 21 11 11 19 19 12 12 26 26 13 13 27 27 1 1 1 1 1 1 1 1 1 1 1 1 4 4 5 5 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 8 8 8 8 8 8 9 9 9 9 9 9 18 18 19 19 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 19 19 19 19 21 21 21 21 18 18 18 18 19 19 19 19 10 12 10 12 10 12 11 13 11 13 11 13 14 16 15 17 14 22 14 22 16 24 16 24 15 23 15 23 17 25 17 25 18 20 18 20 19 21 19 21 18 26 18 26 19 27 19 27 4 16 4 16 6 28 6 28 5 17 5 17 7 29 7 29 4 14 4 14 5 15 5 15 -151.6961 25.5554 -20.0902 157.1613 92.8332 -89.9152 -44.8308 132.9646 -175.9187 1.8767 70.4423 -111.7623 0.4514 -179.3506 179.255 -0.9388 179.4232 -0.1422 2.1866 -177.3788 -179.5889 -0.2758 -2.3385 176.9746 179.4187 -0.3405 1.6482 -178.111 -179.05 0.6581 -1.2373 178.4707 -0.7145 179.9805 178.8557 -0.4493 -1.2247 178.9413 178.5426 -1.2914 0.9858 -179.6103 -178.3236 1.0803 0.4276 179.886 -179.2802 0.1782 179.5692 -0.6381 -1.1092 178.6835 -179.4117 0.5596 1.2949 -178.7338 -179.7785 0.4155 0.0535 -179.7525 -4.9843 175.2404 175.1882 -4.5871 -179.7002 0.4946 0.8755 -178.9298 -179.8188 -0.0249 0.7254 -179.4807 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 164 186 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 31 31 31 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= 11325 NPrTT= 58440 LenC2= 9697 LenP2D= 31047. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 4.45D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 164 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00196 0.00616 0.00944 0.01443 0.01684 0.01715 0.01752 0.01785 0.01947 0.01986 0.01998 0.02026 0.02060 0.02082 0.02095 0.02112 0.02118 0.02130 0.02142 0.02168 0.02177 0.02225 0.02379 0.05837 0.07413 0.09726 0.10476 0.11172 0.13362 0.14899 0.15616 0.15827 0.15916 0.15997 0.16000 0.16006 0.16122 0.16169 0.17710 0.18577 0.20696 0.21775 0.22185 0.22283 0.22545 0.23477 0.23601 0.24048 0.24480 0.24693 0.24928 0.24993 0.25042 0.25730 0.30579 0.31872 0.33555 0.33615 0.33685 0.33718 0.33803 0.33810 0.34208 0.34213 0.34835 0.35249 0.38752 0.40261 0.40463 0.41433 0.41708 0.42476 0.43180 0.43967 0.44805 0.45287 0.46419 0.47192 0.47965 0.48768 0.50782 0.52379 0.64118 0.70304 0.87643 0.93781 0.97620 RFO step: Lambda=-4.64085851D-08. 1 2 0.00059370 0.00000016 0.00000010 0.00000003 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 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 3.08918 3.09940 3.57117 3.58062 2.58530 1.95003 2.63647 1.86957 2.42503 2.38291 2.63074 2.67551 2.63819 2.66003 2.68838 2.07328 2.68081 2.07181 2.65105 2.07019 2.65994 2.06964 2.73120 2.75516 2.69719 2.81252 2.68629 2.06531 2.68116 2.07271 2.09772 2.10064 2.16488 1.86121 1.86857 1.85291 1.84646 1.84872 1.88722 1.95275 2.06454 2.06603 2.15060 2.07965 2.05099 2.15069 2.06480 2.10242 2.11560 2.07381 2.13915 2.06992 2.07781 2.09245 2.11254 2.06581 2.09202 2.12497 2.08577 2.11464 2.08275 2.07385 2.08956 2.11975 2.08918 2.12237 2.07159 2.08974 2.09298 2.10044 2.11233 2.07323 2.09755 2.04062 2.13052 2.11202 2.13853 2.08645 2.05821 2.14631 2.11842 2.01845 -2.61713 0.45840 -0.27808 2.79745 1.67970 -1.52795 -0.48961 2.58877 -2.82925 0.24913 1.49166 -1.71315 0.00166 -3.12688 3.12491 -0.00962 3.10519 -0.00762 0.03308 -3.07973 -3.10930 0.00301 -0.03725 3.07507 3.10789 -0.00687 0.03333 -3.08144 -3.10218 0.01004 -0.02659 3.08563 -0.00445 -3.14020 3.10814 -0.02761 -0.01666 3.13110 3.09918 -0.03624 0.01187 -3.14009 -3.10010 0.03113 0.00339 3.13686 -3.10824 0.02522 3.13568 -0.01915 -0.01164 3.11671 -3.13230 0.01047 0.01512 -3.12530 -3.13980 -0.00519 -0.00449 3.13013 -0.03287 3.11068 3.11506 -0.02458 -3.13929 0.01525 0.01237 -3.11629 -3.13705 0.01189 0.01271 -3.12154 -0.00003 0.00004 -0.00002 0.00001 -0.00003 0.00000 0.00000 -0.00001 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0.00001 0.00000 0.00001 0.00001 0.00002 0.00000 0.00002 -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 -0.00005 -0.00004 0.00007 0.00010 -0.00004 0.00002 0.00000 -0.00001 -0.00006 -0.00005 -0.00003 0.00001 -0.00003 -0.00001 0.00002 0.00000 0.00003 0.00000 -0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00004 0.00000 0.00000 -0.00001 0.00002 0.00002 0.00002 0.00005 0.00007 -0.00003 -0.00005 -0.00009 -0.00003 0.00005 -0.00008 0.00004 0.00004 0.00006 -0.00009 0.00004 -0.00001 -0.00001 0.00002 -0.00002 0.00006 -0.00004 -0.00003 0.00004 -0.00002 -0.00001 -0.00004 0.00005 -0.00001 0.00004 -0.00003 -0.00002 -0.00003 0.00004 0.00000 0.00005 -0.00005 -0.00002 0.00002 -0.00001 0.00002 -0.00003 0.00001 -0.00002 0.00000 0.00003 -0.00001 0.00005 -0.00004 0.00002 0.00002 -0.00004 0.00023 0.00026 0.00028 0.00031 0.00017 0.00020 -0.00035 -0.00027 -0.00039 -0.00031 -0.00030 -0.00022 0.00003 0.00015 0.00000 0.00006 -0.00008 0.00001 -0.00011 -0.00002 0.00008 -0.00001 0.00010 0.00002 0.00002 0.00006 -0.00006 -0.00002 -0.00002 -0.00010 0.00006 -0.00002 0.00007 0.00006 -0.00003 -0.00004 0.00004 0.00008 0.00000 0.00004 -0.00005 -0.00010 0.00003 -0.00002 -0.00004 -0.00008 0.00005 0.00001 0.00010 -0.00002 0.00011 -0.00001 0.00015 0.00002 0.00014 0.00001 0.00004 -0.00002 0.00000 -0.00005 -0.00013 -0.00017 -0.00009 -0.00013 -0.00010 0.00002 -0.00006 0.00006 -0.00004 0.00002 0.00000 0.00006 -0.00003 0.00004 -0.00005 0.00002 -0.00001 -0.00001 0.00001 -0.00001 -0.00005 -0.00006 0.00001 0.00004 0.00001 0.00004 -0.00001 0.00001 0.00002 -0.00001 -0.00004 0.00000 -0.00002 0.00000 0.00001 0.00005 -0.00003 0.00006 0.00004 0.00001 0.00002 0.00001 0.00003 0.00004 0.00000 0.00006 -0.00001 -0.00007 0.00002 0.00000 -0.00002 -0.00005 -0.00002 0.00006 -0.00004 0.00003 -0.00002 -0.00002 0.00002 -0.00005 0.00004 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00001 -0.00001 -0.00006 0.00008 0.00002 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-0.00011 0.00003 -0.00006 0.00005 -0.00007 0.00006 -0.00006 0.00012 -0.00002 0.00006 -0.00008 3.08910 3.09940 3.57119 3.58075 2.58525 1.95004 2.63647 1.86955 2.42491 2.38281 2.63072 2.67556 2.63817 2.66006 2.68839 2.07328 2.68085 2.07181 2.65099 2.07019 2.65992 2.06964 2.73119 2.75520 2.69718 2.81259 2.68638 2.06532 2.68118 2.07271 2.09777 2.10070 2.16490 1.86132 1.86863 1.85282 1.84643 1.84863 1.88717 1.95275 2.06444 2.06613 2.15060 2.07974 2.05088 2.15071 2.06481 2.10235 2.11566 2.07380 2.13921 2.06987 2.07779 2.09248 2.11254 2.06579 2.09191 2.12510 2.08579 2.11468 2.08270 2.07385 2.08952 2.11980 2.08922 2.12250 2.07143 2.08975 2.09302 2.10039 2.11238 2.07322 2.09751 2.04061 2.13053 2.11202 2.13857 2.08652 2.05809 2.14635 2.11848 2.01835 -2.61629 0.45929 -0.27719 2.79838 1.68047 -1.52715 -0.48975 2.58861 -2.82944 0.24893 1.49162 -1.71319 0.00183 -3.12683 3.12512 -0.00956 3.10538 -0.00765 0.03322 -3.07981 -3.10943 0.00293 -0.03734 3.07503 3.10793 -0.00686 0.03339 -3.08141 -3.10227 0.01004 -0.02669 3.08562 -0.00460 -3.14037 3.10820 -0.02757 -0.01666 3.13115 3.09922 -0.03616 0.01192 -3.14004 -3.10010 0.03112 0.00347 3.13700 -3.10825 0.02527 3.13568 -0.01903 -0.01163 3.11685 -3.13208 0.01045 0.01532 -3.12534 -3.13996 -0.00520 -0.00469 3.13006 -0.03289 3.11058 3.11509 -0.02463 -3.13924 0.01518 0.01242 -3.11635 -3.13693 0.01186 0.01277 -3.12162 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000086 0.000014 0.002447 0.000594 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.913359e-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 R27 R28 R29 R30 R31 R32 1 1 1 1 4 4 5 5 6 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 20 21 2 3 8 9 18 30 19 31 20 21 10 12 11 13 14 22 15 23 16 24 17 25 18 20 19 21 18 26 19 27 28 29 1.6347 1.6401 1.8898 1.8948 1.3681 1.0319 1.3952 0.9893 1.2833 1.261 1.3921 1.4158 1.3961 1.4076 1.4226 1.0971 1.4186 1.0964 1.4029 1.0955 1.4076 1.0952 1.4453 1.458 1.4273 1.4883 1.4215 1.0929 1.4188 1.0968 1.1101 1.1116 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-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|-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 A48 A49 A50 2 2 2 3 3 8 18 19 1 1 10 1 1 11 8 8 14 9 9 15 8 8 16 9 9 17 10 10 18 11 11 19 12 12 18 13 13 19 4 4 14 5 5 15 6 6 14 7 7 15 1 1 1 1 1 1 4 5 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 3 8 9 8 9 9 30 31 10 12 12 11 13 13 14 22 22 15 23 23 16 24 24 17 25 25 18 20 20 19 21 21 18 26 26 19 27 27 14 16 16 15 17 17 14 28 28 15 29 29 124.0385 106.6393 107.0614 106.1639 105.7946 105.9236 108.1298 111.8843 118.2892 118.3748 123.2201 119.1554 117.5129 123.2257 118.3043 120.4596 121.215 118.8208 122.5643 118.5976 119.0497 119.8888 121.0397 118.3622 119.864 121.7516 119.5061 121.1602 119.3329 118.8231 119.7232 121.4527 119.7014 121.6027 118.6934 119.7332 119.9189 120.3463 121.0276 118.7873 120.1809 116.9189 122.0698 121.0101 122.5288 119.5447 117.9265 122.9744 121.3768 115.6487 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 2 2 3 3 9 9 2 2 3 3 8 8 30 30 31 31 1 1 12 12 1 1 10 10 1 1 13 13 1 1 11 11 8 8 22 22 9 9 23 23 8 8 24 24 9 9 25 25 10 10 20 20 10 10 18 18 11 11 21 21 11 11 19 19 12 12 26 26 13 13 27 1 1 1 1 1 1 1 1 1 1 1 1 4 4 5 5 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 8 8 8 8 8 8 9 9 9 9 9 9 18 18 19 19 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 19 19 19 19 21 21 21 21 18 18 18 18 19 19 19 10 12 10 12 10 12 11 13 11 13 11 13 14 16 15 17 14 22 14 22 16 24 16 24 15 23 15 23 17 25 17 25 18 20 18 20 19 21 19 21 18 26 18 26 19 27 19 27 4 16 4 16 6 28 6 28 5 17 5 17 7 29 7 29 4 14 4 14 5 15 5 -149.9505 26.2646 -15.9328 160.2824 96.2395 -87.5453 -28.0525 148.3255 -162.1042 14.2739 85.4656 -98.1563 0.0951 -179.1569 179.0442 -0.5514 177.9143 -0.4368 1.8953 -176.4558 -178.15 0.1727 -2.1342 176.1885 178.069 -0.3938 1.9094 -176.5533 -177.7418 0.5751 -1.5233 176.7937 -0.2549 -179.9203 178.0832 -1.5822 -0.9544 179.3989 177.57 -2.0766 0.6799 -179.9139 -177.6229 1.7833 0.1944 179.7288 -178.0892 1.4452 179.6613 -1.0971 -0.6672 178.5745 -179.4675 0.5997 0.8665 -179.0662 -179.8974 -0.2972 -0.2571 179.3431 -1.8831 178.229 178.4798 -1.4081 -179.8679 0.8735 0.7086 -178.55 -179.7395 0.6812 0.7281 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 296.2111999999998 AuxInfo=1/0/N:12,13,16,17,10,11,20,21,14,15,8,9,18,19,6,7,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.1,16.1,19.1,20.1/rA:31SO1O1OOO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:s1;s1;;;;;s1;s1;s8;s9;s8;s9;s10;s11;s12;s13;s4s14s16;s5s15s17;s6s14;s7s15;s10;s11;s12;s13;s16;s17;s20;s21;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.450761 0.000000 1.460057 2.527108 0.000000 5.854151 6.429693 6.465927 0.000000 5.876383 6.474747 6.443297 9.338283 0.000000 6.318807 7.297604 6.382878 2.572884 9.691753 0.000000 5.386565 5.309187 6.666008 7.738392 3.993713 9.127130 0.000000 1.730093 2.581973 2.577880 4.124617 6.544784 4.772363 5.579857 0.000000 1.737453 2.592752 2.567537 6.520617 4.139088 6.961653 4.236407 2.742001 0.000000 2.705790 3.812357 2.906956 3.670913 7.072087 3.621448 6.596010 1.385873 3.556940 0.000000 2.729167 3.078191 3.867438 6.655996 3.628060 7.497224 2.844932 3.350637 1.394128 4.343203 0.000000 2.723961 2.944149 3.853013 3.599041 7.024404 5.008732 5.203829 1.415797 3.542428 2.428498 3.631403 0.000000 2.711251 3.739348 2.837788 7.369967 3.668637 7.379992 5.047450 3.736986 1.403426 4.157293 2.424123 4.759753 0.000000 4.022552 4.969950 4.299562 2.420111 7.958889 2.342306 7.203348 2.430701 4.773007 1.408186 5.335556 2.821188 5.395001 0.000000 4.037107 4.426509 4.996676 7.583308 2.350020 8.346443 2.361450 4.618728 2.432707 5.444554 1.403088 4.877276 2.817825 6.348676 0.000000 4.011398 4.302201 4.979156 2.340868 7.895503 4.224078 5.911061 2.430147 4.738050 2.819062 4.739430 1.378918 5.857819 2.475332 5.838363 0.000000 4.015110 4.906488 4.225688 8.226135 2.423648 8.238896 4.823784 4.904758 2.429981 5.290294 2.814440 5.775483 1.392210 6.396825 2.465736 6.789136 0.000000 4.520432 5.149351 5.155074 1.335566 8.323117 2.805029 6.877138 2.790505 5.245882 2.427655 5.482396 2.410449 6.122665 1.422815 6.503274 1.419940 7.057968 0.000000 4.514047 5.161057 5.108745 8.305307 1.363475 8.672850 3.630088 5.244315 2.776960 5.825226 2.409697 5.802042 2.403093 6.802149 1.410714 6.760457 1.406551 7.207453 0.000000 5.212454 6.277223 5.184720 2.872156 8.798133 1.228943 8.439610 3.777576 5.885444 2.509846 6.550909 4.280577 6.254405 1.459846 7.448380 3.803632 7.182957 2.494156 7.715482 0.000000 5.232803 5.377992 6.344542 8.092081 2.783848 9.163414 1.212010 5.618014 3.792034 6.518829 2.507930 5.542735 4.302974 7.247629 1.485159 6.347139 3.829282 7.150953 2.529017 8.391152 0.000000 2.858352 4.148132 2.515276 4.575189 7.052199 3.953287 7.162148 2.158014 3.629933 1.099122 4.672893 3.426925 3.875065 2.165885 5.687500 3.917972 5.036063 3.424676 5.814549 2.730583 6.915693 0.000000 2.909855 2.851991 4.274078 6.309912 4.497246 7.508322 2.525514 3.269829 2.178795 4.454750 1.100110 3.126210 3.430141 5.311085 2.149782 4.213235 3.914286 5.189222 3.400388 6.648286 2.688721 5.001413 0.000000 2.861795 2.564699 4.186713 4.487067 6.955150 6.088775 4.685838 2.176118 3.582734 3.416258 3.404815 1.098856 4.939653 3.919534 4.667369 2.149018 5.893876 3.412666 5.759087 5.378847 5.172017 4.323544 2.638699 0.000000 2.845058 3.997704 2.386084 7.573941 4.575495 7.271495 6.126568 3.917040 2.169537 4.091763 3.417826 5.142890 1.100624 5.388239 3.918341 6.217120 2.160206 6.316058 3.405617 6.087834 5.403479 3.542257 4.336907 5.443541 0.000000 4.890567 4.952818 5.959548 2.549227 8.471852 4.868261 6.021853 3.432924 5.544398 3.909009 5.329255 2.166651 6.739034 3.451148 6.356660 1.090343 7.593622 2.167820 7.407312 4.660843 6.639295 5.007854 4.634883 2.508129 7.183721 0.000000 4.869101 5.824340 4.818351 9.002818 2.700363 8.761943 5.775441 5.769309 3.416325 5.984291 3.900292 6.739403 2.157956 7.075181 3.449438 7.714955 1.085900 7.859776 2.175776 7.701093 4.703620 5.569902 5.000057 6.923013 2.489919 8.559643 0.000000 5.288216 6.480803 4.970672 3.969167 8.778611 2.024112 8.885261 4.121110 5.925156 2.740165 6.769513 4.913923 6.066092 2.205726 7.623659 4.676754 6.993881 3.475834 7.703532 1.099260 8.699167 2.499785 7.021810 5.992654 5.728623 5.614561 7.380076 0.000000 6.182331 6.384865 7.191810 8.998967 2.391905 9.967470 2.030229 6.614454 4.627921 7.430692 3.461890 6.602326 4.881596 8.146882 2.197486 7.365542 4.113649 8.098454 2.709619 9.210588 1.101765 7.752872 3.772157 6.268019 5.965595 7.653315 4.801369 9.468694 0.000000 6.378556 7.105866 6.795188 1.056912 9.772603 1.702585 8.520159 4.668605 7.033023 3.916068 7.296476 4.404880 7.727913 2.520633 8.178500 3.268389 8.571323 1.997731 8.761790 2.381438 8.772305 4.636985 7.073039 5.375649 7.825577 3.596766 9.255123 3.450099 9.632674 0.000000 6.360320 7.064845 6.727592 9.920487 0.994584 10.043750 4.987637 7.088998 4.647456 7.488162 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3.670583 1.095500 5.008859 3.937765 4.923036 2.180156 5.984668 3.444084 5.943121 5.395217 5.493335 4.339174 3.062533 0.000000 2.921167 4.344028 2.517014 7.477580 4.646245 7.169360 6.200159 3.900822 2.171678 3.996621 3.444995 5.102202 1.095207 5.269898 3.946532 6.144709 2.191630 6.219922 3.449896 5.946447 5.434587 3.458982 4.355003 5.431419 0.000000 5.033062 5.099646 6.215959 2.616159 8.821564 4.927437 6.850325 3.434315 5.781829 3.953346 5.777976 2.183899 6.812211 3.466832 6.815007 1.092912 7.710850 2.169567 7.705254 4.673309 7.270790 5.049592 5.298717 2.540644 7.112162 0.000000 5.007839 6.155545 4.991301 9.072059 2.723966 8.864170 5.855562 5.885987 3.416862 6.077336 3.939048 6.808040 2.173568 7.149944 3.470239 7.771931 1.096829 7.926154 2.188264 7.772833 4.729497 5.694300 5.034507 6.987207 2.531172 8.601295 0.000000 5.385818 6.694658 5.008712 3.975071 9.246509 2.069756 9.701683 4.107779 6.194485 2.724283 7.245301 4.933967 6.145220 2.207683 8.149189 4.688605 7.179614 3.497813 8.104682 1.110066 9.370921 2.514998 7.595925 6.005830 5.584038 5.633693 7.460929 0.000000 6.325198 6.440995 7.421533 9.794961 2.429433 10.794142 2.070123 7.020716 4.631141 7.943963 3.483388 7.018375 4.928932 8.784775 2.209761 7.939845 4.138027 8.771403 2.722918 9.909445 1.111613 8.219799 3.798071 6.565500 6.011142 8.232815 4.832311 10.125122 0.000000 6.461773 7.258219 6.887588 1.031911 10.207690 1.647341 9.534491 4.598734 7.265695 3.862548 7.808401 4.395312 7.730246 2.447771 8.737665 3.254494 8.664766 1.953220 9.121133 2.293637 9.562847 4.594048 7.778867 5.378549 7.602065 3.619424 9.222997 3.374988 10.384706 0.000000 6.525880 7.325910 6.936455 10.271867 0.989333 10.455466 5.083383 7.338182 4.658403 7.773554 4.434019 7.918250 3.930216 8.720972 3.256888 8.838063 2.533254 9.207643 1.988516 9.476660 3.822587 7.629714 5.386246 7.877564 4.676987 9.465334 2.369884 9.345280 3.383056 10.557915 0.000000 0.4545880 0.1410395 0.1381922 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= 224 224 224 225 225 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 11325 NPrTT= 58440 LenC2= 9522 LenP2D= 30194. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 5.31D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 223 223 224 224 224 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1386.76400680645 -1386.61936334493 0.144643461524 -1387.17064446591 -0.551281120977 -1387.13329930756 0.037345158350 -1387.29282390766 -0.159524600107 -1387.34946216363 -0.056638255964 -1387.35127215546 -0.001809991839 -1387.35178938106 -0.000517225600 -1387.35186195702 -0.000072575956 -1387.35186515915 -0.000003202133 -1387.35177156979 0.000093589369 -1387.35177302957 -0.000001459780 -1387.35177215113 0.000000878440 -1387.35177360652 -0.000001455396 -1387.35177365145 -0.000000044932 -1387.35177365302 -0.000000001564 -1387.35177365307 -0.000000000049 -1387.35177365312 -0.000000000055 -1387.35177365310 0.000000000021 -1387.35177365 19 1.384045174179e+03 -6.804488492268e+03 2.260338861065e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 191400 IEndB= 191400 NGot= 402653184 MDV= 402535307 LenX= 402535307 LenY= 402478222 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 9.30484552e-01 -2.20912357e+00 -1.33475893e+00 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 16 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.001759461 -0.008759291 -0.096951551 0.043230846 0.157164812 0.092996458 -0.040315734 -0.148018507 0.086686062 -0.038521672 -0.003890516 -0.026508885 0.022095279 -0.012758779 -0.015596728 -0.057955453 0.009092022 -0.044455644 -0.023056382 0.069811753 -0.004921196 -0.045370789 0.015501731 -0.036322070 0.044980382 -0.014271301 -0.036587684 0.000448552 -0.016548395 0.003406287 -0.005394572 0.013543188 0.000762584 0.016357264 0.007184813 0.007697512 -0.009235948 -0.014195825 0.009842164 0.003870809 -0.004699600 0.005576140 -0.002001248 -0.001034618 0.002960589 -0.007422188 -0.000535429 -0.004213724 -0.000008963 0.004742813 0.000028144 0.008177553 0.006363686 0.003412365 -0.002618680 -0.001737929 0.002776827 0.046920691 -0.001233236 0.034001908 0.017263227 -0.057921521 0.005926113 0.001164671 0.001105124 0.000915285 0.001551932 -0.001415598 -0.000686412 -0.000994894 -0.001747029 0.000655930 -0.000169627 0.003870965 -0.001062582 -0.000876505 0.000855674 -0.000748618 0.002607789 -0.006351333 -0.000440276 0.002589572 -0.007786069 0.004117634 0.006066968 -0.002490680 -0.004066659 0.019712624 0.011100299 0.011131270 -0.001336043 0.005058774 -0.000331240 0.157164812 0.033821390 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1387.43488429764 -1387.43494982456 -0.000065526927 -1387.43493847466 0.000011349906 -1387.43495030720 -0.000011832545 -1387.43502699771 -0.000076690507 -1387.43502654486 0.000000452855 -1387.43502580837 0.000000736487 -1387.43502854159 -0.000002733220 -1387.43502875031 -0.000000208717 -1387.43502875284 -0.000000002531 -1387.43502875298 -0.000000000145 -1387.43502875301 -0.000000000033 -1387.43502875305 -0.000000000036 -1387.43502875 13 1.381888840937e+03 -6.671481911268e+03 2.195337807683e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 191400 IEndB= 191400 NGot= 402653184 MDV= 402535307 LenX= 402535307 LenY= 402478222 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.306198 -18.841803 -18.813922 -18.805273 -18.778931 -18.772314 -18.771842 -10.024339 -10.022896 -10.017998 -10.001499 -9.976106 -9.975137 -9.966178 -9.964859 -9.962807 -9.962245 -9.959486 -9.959407 -9.957077 -9.947097 -7.898119 -5.917945 -5.916008 -5.915290 -1.022933 -1.012483 -0.981410 -0.977449 -0.968342 -0.886910 -0.832139 -0.829660 -0.748927 -0.743384 -0.737396 -0.725232 -0.660837 -0.637038 -0.631654 -0.607981 -0.592427 -0.572235 -0.549283 -0.534168 -0.510282 -0.506466 -0.488949 -0.470473 -0.461536 -0.452076 -0.440581 -0.432531 -0.431091 -0.417154 -0.414181 -0.410924 -0.407268 -0.401147 -0.399362 -0.387431 -0.370985 -0.368785 -0.365981 -0.360499 -0.348229 -0.345136 -0.337227 -0.334635 -0.279189 -0.275082 -0.261936 -0.255336 -0.251770 -0.249526 -0.248357 -0.246828 -0.236959 -0.221621 -0.138205 -0.127297 -0.097085 -0.079081 -0.077712 -0.051279 -0.045403 -0.015797 -0.008007 -0.001602 -0.000187 0.055898 0.064490 0.068095 0.076730 0.082206 0.105326 0.106775 0.112780 0.118344 0.126749 0.130646 0.141171 0.147049 0.157841 0.176360 0.185297 0.189685 0.203801 0.210957 0.216848 0.221049 0.227806 0.229710 0.236170 0.258546 0.262792 0.266393 0.272217 0.278597 0.285890 0.287866 0.301564 0.308230 0.319912 0.327911 0.332546 0.337780 0.339487 0.351952 0.352784 0.357564 0.358366 0.362880 0.371925 0.372186 0.377597 0.381714 0.388588 0.392425 0.406775 0.409434 0.415219 0.429725 0.441935 0.449945 0.456193 0.467825 0.472276 0.481519 0.489979 0.497502 0.505142 0.537210 0.550823 0.560706 0.573597 0.582003 0.588417 0.598320 0.625745 0.636830 0.644417 0.652120 0.659059 0.664914 0.669059 0.680287 0.690391 0.706023 0.714299 0.721498 0.727313 0.739263 0.755779 0.771112 0.787620 0.790651 0.801218 0.828669 0.844305 0.853188 0.864658 0.866720 0.874682 0.904947 0.919318 0.937180 0.961240 0.965711 0.979462 0.982754 0.997016 1.011567 1.027292 1.048483 1.061277 1.079894 1.094398 1.109811 1.152031 1.163453 1.171401 1.227831 1.293864 1.317066 1.374736 1.407389 1.433506 1.517534 1.617204 1.638337 1.689279 1.720974 5.053428 5.104340 5.166177 7.453393 22.200958 22.234028 22.458925 22.480991 22.513697 22.526610 22.542875 22.548107 22.605125 22.633870 22.657951 22.671958 22.725948 22.746997 41.429188 41.440478 41.470229 41.480937 41.508899 41.509659 191.713397 121.098010 29.116521 29.115695 29.117519 29.117471 29.119005 29.119024 15.956365 15.955623 15.956074 15.955595 15.952946 15.953042 15.953701 15.954745 15.954942 15.952959 15.953050 15.954819 15.953055 15.954198 18.406283 17.468229 17.474620 17.475987 2.581764 2.473752 2.730668 2.569732 2.664921 2.830100 1.609080 1.586513 1.895739 1.698195 1.759013 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6PZ 7 O 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 0.74101 1.22740 0.97772 1.00501 1.12029 0.66122 1.79779 1.79672 1.79727 0.20933 0.20774 0.20931 0.70876 0.71111 0.70021 0.48822 0.28002 0.49230 1.13287 0.85889 0.98033 1.01646 1.23173 0.87261 1.15352 0.48608 0.32170 0.46124 1.13285 0.85891 0.97847 1.01307 1.22972 0.90871 1.12465 0.49469 0.34523 0.45219 1.13230 0.85941 0.94966 0.89872 1.06652 1.21558 1.17290 0.27979 0.38659 0.41737 1.13228 0.85946 0.94786 0.89629 1.15107 1.08842 1.22111 0.38724 0.28821 0.44812 1.13253 0.85920 0.96958 0.89065 1.06549 1.28439 1.01706 0.29029 0.44159 0.32723 1.13258 0.85912 0.98088 0.86710 1.20338 1.07745 1.07074 0.41014 0.21961 0.38091 1.17441 0.81391 0.74112 0.57711 0.82208 0.92840 0.83254 0.06753 -0.00179 0.13566 1.17442 0.81389 0.74163 0.58050 0.81899 0.93103 0.82969 0.09274 -0.03439 0.13260 1.17438 0.81392 0.75313 0.58798 0.85983 0.94511 0.80416 0.06594 0.21956 0.14630 1.17439 0.81389 0.75538 0.58510 0.83847 0.97880 0.78992 0.07823 0.20723 0.11245 1.17443 0.81403 0.76032 0.54503 0.88745 0.91955 0.79067 0.10900 0.08315 0.10394 1.17441 0.81403 0.75897 0.54581 0.86174 0.93269 0.80827 0.10081 0.07164 0.13989 1.17426 0.81402 0.74923 0.40944 0.89112 0.88972 0.86157 -0.02576 -0.13356 0.09191 1.17432 0.81393 0.75379 0.44158 0.87582 0.89716 0.84851 0.01300 -0.19160 0.11466 1.17435 0.81410 0.75333 0.54248 0.86629 0.93038 0.83143 0.06650 0.15347 0.18092 1.17432 0.81414 0.74674 0.53557 0.86977 0.92496 0.84134 0.12997 0.13189 0.18603 1.17450 0.81387 0.78052 0.34600 0.80689 0.93442 0.77168 0.06084 0.04406 0.12283 1.17449 0.81387 0.77741 0.35353 0.77641 0.95793 0.78118 0.08273 -0.03511 0.13021 1.17462 0.81392 0.79351 0.48904 0.80222 0.95152 0.73613 0.10548 0.15116 0.14242 1.17461 0.81394 0.79374 0.49533 0.86671 0.86086 0.76372 0.17399 0.07728 0.17100 0.50357 0.20591 0.50045 0.18834 0.50569 0.20948 0.50452 0.20370 0.50762 0.21702 0.51054 0.24990 0.51146 0.27465 0.50971 0.26871 0.43887 0.17716 0.47906 0.14682 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 28 29 30 31 S O O O O O O C C C C C C C C C C C C C C H H H H H H H H H H 0.868570 -0.515438 -0.538495 -0.378845 -0.420062 -0.278007 -0.201902 -0.090973 -0.081084 -0.370317 -0.333871 -0.187564 -0.208269 0.278059 0.258816 -0.313243 -0.354742 0.144374 0.187349 -0.160009 -0.191185 0.290523 0.311212 0.284823 0.291785 0.275356 0.239560 0.213892 0.221585 0.383974 0.374126 0.00000 8.70719228e-01 -2.36768039e+00 -1.48099240e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.2131 -6.0180 -3.7643 7.4354 -131.7057 -121.7588 -149.4298 -23.4616 -10.4188 4.2145 2.5924 12.5393 -15.1317 -23.4616 -10.4188 4.2145 148.7099 -60.1963 -95.9768 11.0545 -95.4785 11.7440 14.9348 -6.7671 -25.7318 32.4204 -7992.5899 -1387.0813 -1592.4043 -440.6428 -304.8262 -228.0450 102.0651 -9.7864 69.9273 -1467.2713 -1533.8041 -541.3227 110.2776 -54.3878 -26.2821 0 -1387.4350288 5.435E-9 3.078E-5 1.9273909,9.3226761,-11.2500671,-17.4431044,-7.7461519,3.1333421 C01 [X(C14H10O6S1)] 0.8707192 -2.3676804 -1.4809924 @ -0.000010491 0.000067873 -0.000003094 -0.000004496 -0.000030553 -0.000006313 -0.000011252 -0.000043871 0.000012551 0.000021784 0.000008072 0.000001328 0.000001836 -0.000007896 -0.000004401 0.000074870 -0.000017133 0.000029982 0.000021618 -0.000086529 -0.000003738 0.000029747 -0.000022526 0.000018798 0.000004008 0.000025349 -0.000016940 -0.000019054 0.000007727 0.000001408 -0.000009348 -0.000003329 0.000010801 -0.000036897 0.000023571 -0.000036350 0.000025489 -0.000042354 -0.000011765 0.000044577 0.000002874 0.000012466 0.000002354 -0.000043621 -0.000007470 0.000077606 0.000007751 0.000046798 -0.000024835 0.000012936 0.000018704 -0.000061976 -0.000011668 -0.000029670 0.000008198 0.000006061 0.000001681 -0.000117618 0.000035902 -0.000053640 -0.000027792 0.000126231 0.000010463 0.000003849 0.000001447 0.000001250 0.000003585 -0.000001203 -0.000003958 0.000002747 -0.000001917 0.000004755 -0.000011443 0.000009576 0.000005494 -0.000015027 0.000001622 -0.000009155 0.000001541 -0.000005417 -0.000008468 0.000015189 -0.000010873 0.000007440 0.000015665 -0.000020098 -0.000005540 0.000000525 0.000009205 0.000019443 -0.000004958 0.000002792 -0.000002859 296.2111999999998 AuxInfo=1/0/N:12,13,16,17,10,11,20,21,14,15,8,9,18,19,6,7,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.1,16.1,19.1,20.1/rA:31SO1O1OOO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:s1;s1;;;;;s1;s1;s8;s9;s8;s9;s10;s11;s12;s13;s4s14s16;s5s15s17;s6s14;s7s15;s10;s11;s12;s13;s16;s17;s20;s21;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000236032 EM64L-G09RevD.01 16-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C14H10O6S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 296.2111999999998 0 1 AuxInfo=1/0/N:12,13,16,17,10,11,20,21,14,15,8,9,18,19,6,7,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.1,16.1,19.1,20.1/rA:31SO1O1OOO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:s1;s1;;;;;s1;s1;s8;s9;s8;s9;s10;s11;s12;s13;s4s14s16;s5s15s17;s6s14;s7s15;s10;s11;s12;s13;s16;s17;s20;s21;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5266.inp" -scrdir="/scratch/" chk=000236032-Freq.chk nprocshared=4 mem=3GB #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 000236032 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 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 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| 0.000183 0.000052 0.086094 0.028150 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.346622e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1706.8202007884 238 556 238 79 79 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 31 31 31 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 0 0 0 0 296.2111999999998 AuxInfo=1/0/N:12,13,16,17,10,11,20,21,14,15,8,9,18,19,6,7,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.1,16.1,19.1,20.1/rA:31SO1O1OOO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:s1;s1;;;;;s1;s1;s8;s9;s8;s9;s10;s11;s12;s13;s4s14s16;s5s15s17;s6s14;s7s15;s10;s11;s12;s13;s16;s17;s20;s21;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.634725 0.000000 1.640134 2.892048 0.000000 6.051632 6.676035 6.702407 0.000000 6.068222 6.716538 6.691615 9.834784 0.000000 6.510016 7.572656 6.549493 2.572850 10.246957 0.000000 5.522597 5.221056 6.916634 8.801674 4.096231 10.173532 0.000000 1.889780 2.830687 2.826132 4.162684 6.871122 4.821227 6.096107 0.000000 1.894782 2.842550 2.823474 6.852683 4.174229 7.314441 4.276622 3.020969 0.000000 2.828937 4.047963 3.050786 3.733523 7.455659 3.688493 7.249461 1.392127 3.837881 0.000000 2.848971 3.145786 4.094848 7.252399 3.702395 8.103635 2.883505 3.742677 1.396070 4.783103 0.000000 2.849369 3.113026 4.104112 3.680714 7.317781 5.091454 5.779111 1.415821 3.765503 2.470267 4.011098 0.000000 2.834745 4.058355 3.029726 7.481144 3.734704 7.510560 5.132727 3.858737 1.407626 4.253805 2.466572 4.840090 0.000000 4.156804 5.188823 4.454226 2.449258 8.397543 2.405113 8.031167 2.416609 5.064507 1.422629 5.840945 2.843442 5.483537 0.000000 4.172788 4.529021 5.221579 8.211746 2.405550 9.003255 2.418278 4.992750 2.423013 5.891869 1.418625 5.239693 2.852276 6.877332 0.000000 4.161204 4.483106 5.227691 2.401125 8.261664 4.281970 6.713746 2.429301 4.997511 2.860713 5.211166 1.402877 5.940630 2.485019 6.311276 0.000000 4.150879 5.195199 4.418818 8.412253 2.462008 8.467919 4.893573 5.072375 2.417672 5.461728 2.842310 5.894385 1.407579 6.569950 2.477247 6.923406 0.000000 4.683782 5.362943 5.377150 1.368080 8.758884 2.861630 7.781926 2.794730 5.543566 2.477511 6.013566 2.442332 6.216852 1.445287 7.052107 1.421523 7.222647 0.000000 4.673822 5.381821 5.336574 8.737271 1.395159 9.156103 3.701285 5.536020 2.779949 6.165394 2.449897 6.055272 2.444432 7.185414 1.427293 7.077633 1.418808 7.587382 0.000000 5.334334 6.494812 5.283982 2.866432 9.276643 1.283270 9.327385 3.763830 6.174085 2.509182 7.066327 4.300982 6.337333 1.457965 8.008070 3.809090 7.365649 2.505805 8.127656 0.000000 5.357452 5.383671 6.565193 8.935752 2.835642 10.018982 1.260982 6.047710 3.786118 7.057767 2.514215 5.996306 4.340561 7.919695 1.488322 6.972026 3.845995 7.870206 2.543450 9.115184 0.000000 2.933247 4.359899 2.559948 4.642526 7.432844 4.042992 7.728610 2.165694 3.883812 1.097131 5.052037 3.457343 3.981895 2.201216 6.092418 3.957023 5.227130 3.482549 6.149800 2.763147 7.392161 0.000000 2.999654 2.761375 4.482354 7.107627 4.571676 8.265717 2.556158 3.748318 2.190588 4.984459 1.096355 3.672716 3.466413 5.949852 2.168735 4.884770 3.937982 5.899091 3.438075 7.289342 2.701847 5.426552 0.000000 2.947355 2.665738 4.433041 4.577015 7.178378 6.169713 5.095148 2.179561 3.740598 3.447936 3.670584 1.095500 5.008860 3.937765 4.923037 2.180157 5.984667 3.444085 5.943120 5.395217 5.493335 4.339174 3.062533 0.000000 2.921166 4.344027 2.517014 7.477580 4.646246 7.169360 6.200160 3.900823 2.171678 3.996621 3.444995 5.102202 1.095207 5.269898 3.946533 6.144710 2.191630 6.219923 3.449897 5.946447 5.434588 3.458982 4.355003 5.431420 0.000000 5.033062 5.099646 6.215959 2.616159 8.821564 4.927437 6.850324 3.434315 5.781829 3.953346 5.777976 2.183899 6.812211 3.466832 6.815007 1.092912 7.710850 2.169567 7.705254 4.673309 7.270790 5.049592 5.298718 2.540644 7.112162 0.000000 5.007840 6.155545 4.991301 9.072059 2.723966 8.864170 5.855563 5.885987 3.416862 6.077336 3.939048 6.808040 2.173568 7.149944 3.470239 7.771931 1.096830 7.926154 2.188265 7.772833 4.729497 5.694299 5.034508 6.987207 2.531173 8.601296 0.000000 5.385819 6.694658 5.008712 3.975071 9.246509 2.069755 9.701683 4.107779 6.194484 2.724282 7.245301 4.933967 6.145220 2.207683 8.149189 4.688604 7.179613 3.497813 8.104682 1.110066 9.370921 2.514998 7.595925 6.005830 5.584038 5.633693 7.460929 0.000000 6.325199 6.440995 7.421534 9.794961 2.429434 10.794143 2.070124 7.020716 4.631142 7.943963 3.483388 7.018376 4.928932 8.784775 2.209761 7.939845 4.138027 8.771403 2.722918 9.909445 1.111613 8.219800 3.798071 6.565500 6.011143 8.232815 4.832312 10.125123 0.000000 6.461773 7.258220 6.887588 1.031911 10.207690 1.647341 9.534491 4.598734 7.265695 3.862548 7.808401 4.395313 7.730246 2.447771 8.737665 3.254493 8.664766 1.953220 9.121132 2.293636 9.562847 4.594048 7.778867 5.378549 7.602065 3.619424 9.222997 3.374988 10.384706 0.000000 6.525880 7.325909 6.936455 10.271867 0.989333 10.455466 5.083383 7.338183 4.658403 7.773555 4.434019 7.918250 3.930216 8.720972 3.256888 8.838063 2.533255 9.207643 1.988517 9.476660 3.822587 7.629714 5.386246 7.877564 4.676988 9.465334 2.369884 9.345280 3.383056 10.557915 0.000000 C14H10O6S 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 0 0 0 0 296.2111999999998 AuxInfo=1/0/N:12,13,16,17,10,11,20,21,14,15,8,9,18,19,6,7,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.1,16.1,19.1,20.1/rA:31SO1O1OOO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:s1;s1;;;;;s1;s1;s8;s9;s8;s9;s10;s11;s12;s13;s4s14s16;s5s15s17;s6s14;s7s15;s10;s11;s12;s13;s16;s17;s20;s21;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4545880 0.1410395 0.1381922 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= 11325 NPrTT= 58440 LenC2= 9522 LenP2D= 30194. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 5.31D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 224 224 224 224 224 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1386.79121564308 -1385.69666702504 1.094548618044 -1386.62295672353 -0.926289698490 -1384.81477629489 1.808180428636 -1387.35782641140 -2.543050116504 -1387.30714478969 0.050681621704 -1387.35312989154 -0.045985101845 -1387.43293426237 -0.079804370831 -1387.43437600146 -0.001441739087 -1387.43480554221 -0.000429540750 -1387.43490130786 -0.000095765653 -1387.43492552833 -0.000024220468 -1387.43493314305 -0.000007614719 -1387.43502413662 -0.000090993576 -1387.43502535240 -0.000001215778 -1387.43502410082 0.000001251579 -1387.43502613971 -0.000002038889 -1387.43502637578 -0.000000236068 -1387.43502638259 -0.000000006813 -1387.43502638306 -0.000000000468 -1387.43502638312 -0.000000000062 -1387.43502638316 -0.000000000038 -1387.43502638316 0.000000000002 -1387.43502638 23 1.381888736314e+03 -6.671481728701e+03 2.195337765216e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 191788 IEndB= 191788 NGot= 402653184 MDV= 402534919 LenX= 402534919 LenY= 402477834 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 402652632 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 740000000 NMat= 96 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 96 NMatS0= 96 NMatT0= 0 NMatD0= 96 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 1.31D-14 1.04D-09 XBig12= 6.17D+02 1.07D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.31D-14 1.04D-09 XBig12= 2.39D+02 2.42D+00. 93 vectors produced by pass 2 Test12= 1.31D-14 1.04D-09 XBig12= 1.33D+00 1.06D-01. 93 vectors produced by pass 3 Test12= 1.31D-14 1.04D-09 XBig12= 1.98D-03 3.79D-03. 87 vectors produced by pass 4 Test12= 1.31D-14 1.04D-09 XBig12= 5.31D-07 7.06D-05. 21 vectors produced by pass 5 Test12= 1.31D-14 1.04D-09 XBig12= 4.98D-11 8.78D-07. 3 vectors produced by pass 6 Test12= 1.31D-14 1.04D-09 XBig12= 8.35D-15 1.14D-08. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 483 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 204.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 260.555 10.670 199.608 7.826 26.998 153.617 451.572 42.492 507.058 47.441 105.327 343.087 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3155.900S 2017-12-16T17:47:13.000+01:00 -88.30620 -18.84180 -18.81393 -18.80528 -18.77893 -18.77232 -18.77184 -10.02433 -10.02290 -10.01801 -10.00149 -9.97611 -9.97514 -9.96618 -9.96486 -9.96280 -9.96225 -9.95948 -9.95941 -9.95707 -9.94710 -7.89812 -5.91794 -5.91600 -5.91529 -1.02293 -1.01249 -0.98141 -0.97745 -0.96834 -0.88691 -0.83214 -0.82966 -0.74893 -0.74338 -0.73739 -0.72523 -0.66083 -0.63704 -0.63165 -0.60798 -0.59243 -0.57224 -0.54928 -0.53417 -0.51028 -0.50646 -0.48895 -0.47047 -0.46153 -0.45208 -0.44058 -0.43253 -0.43109 -0.41716 -0.41418 -0.41093 -0.40727 -0.40114 -0.39936 -0.38743 -0.37099 -0.36879 -0.36598 -0.36050 -0.34823 -0.34514 -0.33723 -0.33464 -0.27919 -0.27508 -0.26194 -0.25534 -0.25177 -0.24953 -0.24836 -0.24683 -0.23696 -0.22162 -0.13821 -0.12730 -0.09709 -0.07908 -0.07771 -0.05128 -0.04541 -0.01580 -0.00800 -0.00160 -0.00018 0.05589 0.06450 0.06809 0.07673 0.08220 0.10532 0.10678 0.11276 0.11833 0.12675 0.13065 0.14117 0.14706 0.15784 0.17631 0.18525 0.18970 0.20377 0.21095 0.21683 0.22106 0.22779 0.22977 0.23610 0.25853 0.26280 0.26641 0.27224 0.27865 0.28591 0.28784 0.30154 0.30819 0.31989 0.32790 0.33254 0.33778 0.33948 0.35196 0.35280 0.35756 0.35838 0.36288 0.37196 0.37221 0.37757 0.38170 0.38856 0.39242 0.40674 0.40943 0.41522 0.42972 0.44192 0.44994 0.45618 0.46780 0.47227 0.48150 0.48995 0.49750 0.50514 0.53722 0.55087 0.56070 0.57359 0.58199 0.58842 0.59830 0.62574 0.63681 0.64445 0.65210 0.65906 0.66493 0.66906 0.68029 0.69038 0.70602 0.71430 0.72149 0.72732 0.73925 0.75576 0.77110 0.78762 0.79064 0.80121 0.82867 0.84430 0.85317 0.86467 0.86672 0.87470 0.90492 0.91929 0.93719 0.96126 0.96570 0.97949 0.98276 0.99704 1.01156 1.02729 1.04847 1.06128 1.07991 1.09441 1.10987 1.15203 1.16347 1.17143 1.22783 1.29384 1.31709 1.37470 1.40737 1.43348 1.51753 1.61720 1.63835 1.68927 1.72094 5.05341 5.10435 5.16617 7.45339 22.20096 22.23403 22.45892 22.48099 22.51370 22.52661 22.54288 22.54811 22.60512 22.63387 22.65795 22.67196 22.72595 22.74700 41.42919 41.44047 41.47023 41.48093 41.50890 41.50966 191.71340 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 28 29 30 31 S O O O O O O C C C C C C C C C C C C C C H H H H H H H H H H 0.868747 -0.515469 -0.538492 -0.378829 -0.420122 -0.277984 -0.201920 -0.091040 -0.081194 -0.370374 -0.333946 -0.187543 -0.208329 0.278064 0.258747 -0.313195 -0.354709 0.144385 0.187459 -0.160068 -0.191165 0.290538 0.311295 0.284800 0.291844 0.275356 0.239564 0.213887 0.221582 0.383984 0.374130 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 S O O O O O O C C C C C C C C C C C C C C 0.868747 -0.515469 -0.538492 0.005155 -0.045992 -0.277984 -0.201920 -0.091040 -0.081194 -0.079835 -0.022651 0.097257 0.083514 0.278064 0.258747 -0.037839 -0.115146 0.144385 0.187459 0.053818 0.030417 0.00000 9.06527773e-01 -1.15284148e+00 -2.53106669e+00 2.60554507e+02 1.06698856e+01 1.99607596e+02 7.82564556e+00 2.69983652e+01 1.53616652e+02 -6.6108 -3.7008 -3.0533 -0.0010 0.0009 0.0011 16.1404 25.6521 31.0676 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 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|A|A|A|A|A|A|A|A|A|A|A|A 16.0705 25.6380 31.0637 94.7736 98.2324 117.4131 128.6096 147.7805 154.6729 188.0136 194.2577 210.6873 225.9313 251.7319 282.9168 287.2782 323.5316 327.4691 335.1060 380.7697 403.4313 411.4058 431.4776 440.8104 452.1484 453.9754 462.4630 514.3851 557.6615 567.7601 586.7771 611.5004 624.6550 689.5596 735.8946 738.8519 749.6235 779.3988 795.7774 826.0155 846.7028 858.6766 874.1913 907.5223 928.4429 929.5030 939.8345 965.3181 971.3341 979.4091 1000.4947 1052.6441 1058.9577 1086.5548 1126.0934 1155.8382 1183.8399 1203.7310 1227.9299 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