Gaussian 09 GINC-KIMIK2023 CBGUSER 000288505 EM64L-G09RevD.01 14-Apr-2018 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 192.19279999999992 0 1 AuxInfo=1/0/N:13,14,11,12,7,8,5,6,9,10,3,4,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.1,14.3/rA:24S3O1C3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHH/rB:s1;;s3;s1s3;s1s4;s3;s4;s7;s8s9;s9;s10;s11;s12s13;s5;s5;s6;s6;s7;s8;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-389.inp" -scrdir="/scratch/" chk=000288505.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000288505 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 32 16 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 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 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 1 3 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 11 11 12 12 13 13 14 2 5 6 4 5 7 6 8 15 16 17 18 9 19 10 20 10 11 12 13 21 14 22 14 23 24 1.4809 1.8375 1.8375 1.4431 1.4856 1.3707 1.4856 1.3707 1.1086 1.1032 1.1032 1.1086 1.4331 1.0885 1.4331 1.0885 1.4194 1.4301 1.4301 1.3734 1.0889 1.3734 1.0889 1.4245 1.0889 1.0889 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 5 4 4 5 3 3 6 1 1 1 3 3 15 1 1 1 4 4 17 3 3 9 4 4 10 7 7 10 8 8 9 9 9 13 10 10 14 11 11 14 12 12 13 1 1 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 5 6 6 5 7 7 6 8 8 3 15 16 15 16 16 4 17 18 17 18 18 9 19 19 10 20 20 10 11 11 9 12 12 13 21 21 14 22 22 14 23 23 13 24 24 107.5194 107.5192 95.0047 115.2307 120.3764 124.3927 115.2308 120.3764 124.3926 106.889 110.1904 109.151 111.7757 112.7894 106.0515 106.889 109.1514 110.1901 112.7898 111.7754 106.0515 120.1562 121.1015 118.742 120.1562 121.1016 118.742 119.4674 121.3496 119.183 119.4674 121.3496 119.183 120.4291 118.7127 120.8581 120.4291 118.7127 120.8581 120.3879 120.8546 118.7575 120.3879 120.8546 118.7575 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 6 6 6 2 2 2 5 5 5 5 5 7 7 4 4 4 7 7 7 4 4 5 5 3 3 3 8 8 8 3 3 6 6 3 3 19 19 4 4 20 20 7 7 11 11 7 7 10 10 8 8 9 9 9 9 21 21 10 10 22 22 11 11 23 23 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 5 5 5 5 5 5 6 6 6 6 6 6 4 4 4 4 5 5 5 5 5 5 7 7 7 7 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 3 15 16 3 15 16 4 17 18 4 17 18 6 8 6 8 1 15 16 1 15 16 9 19 9 19 1 17 18 1 17 18 10 20 10 20 10 11 10 11 9 12 9 12 8 12 8 12 13 21 13 21 14 22 14 22 14 23 14 23 13 24 13 24 12 24 12 24 117.9366 -3.7134 -119.79 7.7841 -113.8659 130.0575 -117.9373 119.7886 3.7121 -7.7847 -130.0587 113.8648 -0.0011 -179.8606 179.8588 -0.0007 -5.8047 114.8393 -125.7676 174.3418 -65.0143 54.3788 0.0842 -179.7297 179.9306 0.1167 5.8063 125.7699 -114.8371 -174.3406 -54.377 65.0161 -0.0834 179.7303 -179.9294 -0.1157 -0.0829 179.939 179.7354 -0.2427 0.0832 -179.9388 -179.7348 0.2431 -0.0005 -179.9789 179.9781 -0.0003 179.9827 0.0607 0.0045 -179.9175 -179.9822 -0.06 -0.0042 179.918 -0.0043 -179.9528 179.9161 -0.0324 0.0045 179.9529 -179.916 0.0324 -0.0003 -179.9497 179.9493 -0.0001 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 144 144 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 24 24 24 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= 5886 NPrTT= 29726 LenC2= 5409 LenP2D= 18478. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 3.69D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00197 0.01248 0.01564 0.01615 0.01707 0.01731 0.01788 0.01942 0.01943 0.02071 0.02075 0.02097 0.02100 0.02169 0.02225 0.02276 0.03579 0.04261 0.05736 0.06536 0.06893 0.07590 0.08958 0.08996 0.10869 0.10879 0.13747 0.15970 0.16000 0.16000 0.16000 0.16001 0.16197 0.22000 0.22132 0.22519 0.22872 0.23121 0.23342 0.24032 0.24570 0.24983 0.32055 0.32515 0.32744 0.33328 0.33419 0.33881 0.34584 0.34941 0.34943 0.34943 0.34983 0.34990 0.35527 0.36796 0.38553 0.38677 0.39039 0.40256 0.41617 0.42254 0.48354 0.48867 0.49860 0.51512 RFO step: Lambda=-9.10533132D-07. 1 2 3 0.00135707 0.00000178 0.00000000 0.00000220 0.00000171 0.00000171 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 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 3.14742 3.73581 3.73581 2.73374 2.84597 2.63330 2.84597 2.63330 2.08835 2.07831 2.07831 2.08835 2.71277 2.07245 2.71277 2.07245 2.74085 2.70882 2.70882 2.64071 2.07224 2.64071 2.07224 2.70453 2.06996 2.06996 1.84371 1.84371 1.49869 1.99748 2.09711 2.18826 1.99748 2.09711 2.18826 1.82718 1.77082 1.89306 2.00702 2.00729 1.93542 1.82718 1.89306 1.77082 2.00729 2.00703 1.93542 2.10721 2.10114 2.07483 2.10721 2.10114 2.07483 2.07868 2.12775 2.07671 2.07868 2.12775 2.07671 2.10747 2.07616 2.09956 2.10747 2.07616 2.09956 2.09900 2.09736 2.08682 2.09900 2.09736 2.08682 2.42904 0.33599 -1.70302 0.59479 -1.49826 2.74592 -2.42904 1.70302 -0.33599 -0.59479 -2.74592 1.49826 0.00000 3.11538 -3.11538 0.00000 -0.46749 1.45964 -2.54303 2.64630 -1.70975 0.57076 -0.02103 3.12236 -3.13335 0.01003 0.46749 2.54303 -1.45964 -2.64631 -0.57076 1.70975 0.02103 -3.12236 3.13335 -0.01004 0.02081 -3.13108 -3.12255 0.00875 -0.02081 3.13108 3.12255 -0.00875 0.00000 3.13160 -3.13160 0.00000 -3.13377 0.00914 -0.00246 3.14045 3.13377 -0.00915 0.00246 -3.14046 0.00249 -3.13895 -3.14044 0.00130 -0.00249 3.13895 3.14044 -0.00130 0.00000 -3.14144 3.14144 0.00000 0.00005 0.00033 0.00033 -0.00003 -0.00015 0.00002 -0.00015 0.00002 0.00000 -0.00003 -0.00003 0.00000 -0.00003 -0.00003 -0.00003 -0.00003 -0.00007 0.00002 0.00002 -0.00008 -0.00002 -0.00008 -0.00002 0.00001 -0.00001 -0.00001 0.00007 0.00007 -0.00010 0.00006 0.00000 -0.00006 0.00006 0.00000 -0.00006 0.00000 -0.00002 -0.00003 0.00002 0.00002 0.00000 0.00000 -0.00003 -0.00002 0.00002 0.00002 0.00000 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 0.00002 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00004 -0.00005 -0.00003 0.00000 -0.00001 0.00001 0.00004 0.00003 0.00005 0.00000 -0.00002 0.00002 0.00000 -0.00001 -0.00002 0.00002 -0.00003 -0.00004 0.00000 0.00000 0.00001 0.00002 0.00003 0.00001 -0.00002 0.00002 0.00003 0.00000 0.00004 0.00000 -0.00001 -0.00002 -0.00003 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00051 0.00280 0.00280 -0.00073 -0.00055 0.00002 -0.00055 0.00002 -0.00003 -0.00035 -0.00035 -0.00003 -0.00013 -0.00013 -0.00013 -0.00013 -0.00009 -0.00012 -0.00012 -0.00012 -0.00010 -0.00012 -0.00010 -0.00025 -0.00007 -0.00007 -0.00018 -0.00018 -0.00102 0.00042 -0.00002 -0.00045 0.00042 -0.00002 -0.00045 -0.00013 -0.00125 -0.00030 0.00009 0.00031 0.00092 -0.00013 -0.00030 -0.00125 0.00031 0.00009 0.00092 0.00013 -0.00026 0.00013 0.00013 -0.00026 0.00012 -0.00012 0.00017 -0.00005 -0.00012 0.00017 -0.00005 0.00007 0.00006 -0.00013 0.00007 0.00006 -0.00013 -0.00002 -0.00007 0.00009 -0.00002 -0.00007 0.00009 -0.00027 0.00019 -0.00013 0.00019 0.00065 0.00033 0.00027 0.00013 -0.00020 -0.00019 -0.00033 -0.00065 0.00000 -0.00157 0.00157 0.00000 -0.00048 -0.00200 -0.00020 -0.00214 -0.00365 -0.00185 -0.00033 -0.00068 0.00140 0.00105 0.00048 0.00020 0.00200 0.00214 0.00185 0.00365 0.00033 0.00068 -0.00140 -0.00105 0.00033 0.00055 0.00067 0.00089 -0.00033 -0.00055 -0.00067 -0.00089 0.00000 0.00022 -0.00022 0.00000 -0.00023 -0.00031 -0.00001 -0.00009 0.00023 0.00031 0.00001 0.00009 0.00001 -0.00005 0.00009 0.00003 -0.00001 0.00005 -0.00009 -0.00003 0.00000 -0.00006 0.00006 0.00000 0.00005 0.00094 0.00094 0.00056 -0.00015 0.00015 -0.00015 0.00015 -0.00001 0.00022 0.00022 -0.00001 0.00001 0.00007 0.00001 0.00007 0.00004 0.00014 0.00014 -0.00001 0.00005 -0.00001 0.00005 0.00026 0.00003 0.00003 0.00032 0.00032 -0.00005 0.00014 -0.00001 -0.00013 0.00014 -0.00001 -0.00013 -0.00018 -0.00028 0.00004 0.00065 0.00000 -0.00028 -0.00018 0.00003 -0.00028 0.00000 0.00065 -0.00028 -0.00012 0.00009 0.00002 -0.00012 0.00009 0.00002 0.00013 -0.00017 0.00004 0.00013 -0.00017 0.00004 -0.00006 -0.00007 0.00012 -0.00006 -0.00007 0.00012 0.00002 0.00007 -0.00009 0.00002 0.00007 -0.00009 0.00042 -0.00011 0.00033 0.00010 -0.00042 0.00002 -0.00042 -0.00033 0.00011 -0.00010 -0.00002 0.00042 0.00000 -0.00040 0.00040 0.00000 -0.00012 -0.00027 -0.00004 -0.00055 -0.00070 -0.00047 -0.00012 0.00052 0.00033 0.00096 0.00012 0.00004 0.00027 0.00054 0.00046 0.00070 0.00012 -0.00051 -0.00033 -0.00096 0.00012 -0.00030 -0.00051 -0.00093 -0.00012 0.00030 0.00050 0.00093 0.00000 -0.00041 0.00041 0.00000 0.00039 0.00049 -0.00003 0.00007 -0.00039 -0.00049 0.00003 -0.00007 0.00003 0.00019 -0.00007 0.00009 -0.00003 -0.00019 0.00007 -0.00009 0.00000 0.00016 -0.00016 0.00000 -0.00046 0.00374 0.00374 -0.00017 -0.00070 0.00017 -0.00070 0.00017 -0.00004 -0.00013 -0.00013 -0.00004 -0.00012 -0.00006 -0.00012 -0.00006 -0.00005 0.00001 0.00001 -0.00013 -0.00004 -0.00013 -0.00004 0.00000 -0.00004 -0.00004 0.00014 0.00014 -0.00106 0.00057 -0.00003 -0.00059 0.00057 -0.00003 -0.00059 -0.00030 -0.00153 -0.00027 0.00074 0.00031 0.00064 -0.00030 -0.00027 -0.00153 0.00031 0.00074 0.00064 0.00002 -0.00016 0.00015 0.00002 -0.00016 0.00015 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00015 0.00009 0.00020 0.00030 0.00023 0.00035 -0.00015 -0.00020 -0.00009 -0.00030 -0.00035 -0.00023 0.00000 -0.00197 0.00197 0.00000 -0.00060 -0.00227 -0.00024 -0.00268 -0.00435 -0.00232 -0.00045 -0.00017 0.00173 0.00201 0.00060 0.00024 0.00227 0.00268 0.00232 0.00435 0.00045 0.00017 -0.00173 -0.00201 0.00045 0.00025 0.00017 -0.00003 -0.00045 -0.00025 -0.00017 0.00003 0.00000 -0.00019 0.00019 0.00000 0.00015 0.00018 -0.00005 -0.00002 -0.00015 -0.00018 0.00005 0.00002 0.00005 0.00015 0.00002 0.00012 -0.00005 -0.00015 -0.00002 -0.00012 0.00000 0.00010 -0.00010 0.00000 3.14696 3.73955 3.73954 2.73357 2.84527 2.63347 2.84527 2.63347 2.08831 2.07818 2.07818 2.08831 2.71265 2.07239 2.71265 2.07239 2.74080 2.70883 2.70883 2.64058 2.07219 2.64058 2.07219 2.70454 2.06992 2.06992 1.84385 1.84385 1.49763 1.99804 2.09708 2.18768 1.99804 2.09708 2.18768 1.82688 1.76929 1.89279 2.00777 2.00760 1.93606 1.82688 1.89279 1.76929 2.00760 2.00777 1.93606 2.10722 2.10098 2.07498 2.10722 2.10098 2.07498 2.07868 2.12776 2.07670 2.07868 2.12776 2.07670 2.10748 2.07615 2.09955 2.10748 2.07615 2.09955 2.09900 2.09735 2.08683 2.09900 2.09735 2.08683 2.42919 0.33608 -1.70282 0.59509 -1.49802 2.74627 -2.42919 1.70282 -0.33608 -0.59509 -2.74627 1.49803 0.00000 3.11341 -3.11341 0.00000 -0.46809 1.45737 -2.54327 2.64362 -1.71410 0.56844 -0.02148 3.12219 -3.13163 0.01205 0.46809 2.54327 -1.45737 -2.64363 -0.56845 1.71410 0.02148 -3.12219 3.13162 -0.01205 0.02126 -3.13083 -3.12239 0.00871 -0.02126 3.13083 3.12239 -0.00871 0.00000 3.13141 -3.13141 0.00000 -3.13362 0.00933 -0.00251 3.14044 3.13361 -0.00933 0.00250 -3.14044 0.00254 -3.13880 -3.14042 0.00142 -0.00254 3.13880 3.14042 -0.00142 0.00000 -3.14134 3.14134 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000327 0.000050 0.008958 0.001358 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.186157e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 1 3 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 11 11 12 12 13 13 14 2 5 6 4 5 7 6 8 15 16 17 18 9 19 10 20 10 11 12 13 21 14 22 14 23 24 1.6655 1.9769 1.9769 1.4466 1.506 1.3935 1.506 1.3935 1.1051 1.0998 1.0998 1.1051 1.4355 1.0967 1.4355 1.0967 1.4504 1.4334 1.4334 1.3974 1.0966 1.3974 1.0966 1.4312 1.0954 1.0954 -DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 2 2 5 4 4 5 3 3 6 1 1 1 3 3 15 1 1 1 4 4 17 3 3 9 4 4 10 7 7 10 8 8 9 9 9 13 10 10 14 11 11 14 12 12 13 1 1 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 5 6 6 5 7 7 6 8 8 3 15 16 15 16 16 4 17 18 17 18 18 9 19 19 10 20 20 10 11 11 9 12 12 13 21 21 14 22 22 14 23 23 13 24 24 105.637 105.6369 85.8686 114.447 120.1556 125.3783 114.447 120.1557 125.3783 104.6895 101.4605 108.4644 114.994 115.0091 110.8913 104.6896 108.4644 101.4604 115.009 114.9942 110.8913 120.7342 120.3865 118.8792 120.7342 120.3865 118.8792 119.0994 121.9113 118.9868 119.0994 121.9113 118.9868 120.7492 118.955 120.2958 120.7492 118.955 120.2958 120.2639 120.1699 119.5663 120.2639 120.1699 119.5663 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 6 6 6 2 2 2 5 5 5 5 5 7 7 4 4 4 7 7 7 4 4 5 5 3 3 3 8 8 8 3 3 6 6 3 3 19 19 4 4 20 20 7 7 11 11 7 7 10 10 8 8 9 9 9 9 21 21 10 10 22 22 11 11 23 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 5 5 5 5 5 5 6 6 6 6 6 6 4 4 4 4 5 5 5 5 5 5 7 7 7 7 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 3 15 16 3 15 16 4 17 18 4 17 18 6 8 6 8 1 15 16 1 15 16 9 19 9 19 1 17 18 1 17 18 10 20 10 20 10 11 10 11 9 12 9 12 8 12 8 12 13 21 13 21 14 22 14 22 14 23 14 23 13 24 13 24 12 24 12 139.1736 19.2507 -97.5759 34.0791 -85.8438 157.3296 -139.1736 97.5759 -19.2506 -34.0791 -157.3295 85.844 0.0001 178.4982 -178.498 0.0001 -26.7852 83.6311 -145.705 151.6221 -97.9616 32.7023 -1.2048 178.898 -179.5279 0.5749 26.785 145.7048 -83.6313 -151.6222 -32.7024 97.9615 1.2047 -178.8982 179.5277 -0.5751 1.1922 -179.3977 -178.9091 0.5011 -1.1922 179.3976 178.9091 -0.5011 0.0 179.4277 -179.4276 0.0001 -179.5518 0.5239 -0.141 179.9347 179.5517 -0.524 0.1409 -179.9348 0.1428 -179.8486 -179.9339 0.0747 -0.1427 179.8487 179.934 -0.0746 0.0 -179.9914 179.9914 -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 = 0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 192.19279999999992 AuxInfo=1/0/N:13,14,11,12,7,8,5,6,9,10,3,4,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.1,14.3/rA:24S3O1C3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHH/rB:s1;;s3;s1s3;s1s4;s3;s4;s7;s8s9;s9;s10;s11;s12s13;s5;s5;s6;s6;s7;s8;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.480917 0.000000 2.677557 3.642319 0.000000 2.677556 3.642322 1.443100 0.000000 1.837490 2.684732 1.485557 2.473273 0.000000 1.837491 2.684730 2.473273 1.485557 2.709582 0.000000 4.016591 4.921065 1.370674 2.441673 2.527051 3.748642 0.000000 4.016589 4.921072 2.441674 1.370674 3.748642 2.527050 2.829341 0.000000 5.055918 5.978866 2.430221 2.820340 3.828758 4.301789 1.433070 2.463671 0.000000 5.055917 5.978870 2.820341 2.430221 4.301789 3.828758 2.463671 1.433070 1.419407 0.000000 6.410107 7.305813 3.742043 4.250150 5.022831 5.731806 2.496230 3.767352 1.430059 2.457495 0.000000 6.410106 7.305820 4.250150 3.742043 5.731806 5.022831 3.767352 2.496230 2.457495 1.430058 2.814002 0.000000 7.472129 8.373287 4.863450 5.070394 6.240438 6.542398 3.747348 4.251251 2.433250 2.818282 1.373387 2.427933 0.000000 7.472129 8.373291 5.070395 4.863450 6.542399 6.240438 4.251251 3.747349 2.818282 2.433251 2.427933 1.373388 1.424542 0.000000 2.451867 2.692862 2.158223 3.194254 1.108644 3.411894 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2.146152 3.422991 5.314431 5.230638 6.933448 6.886530 2.473518 5.577383 0.000000 6.725169 7.582554 4.880477 4.076215 6.321698 5.141831 4.634519 2.712107 3.436888 2.174152 3.902865 1.088890 3.422991 2.146152 6.886558 6.933422 5.230625 5.314445 5.577384 2.473517 4.991707 0.000000 8.483011 9.372571 5.840732 6.138557 7.162834 7.616101 4.638947 5.339917 3.428484 3.906873 2.146104 3.400401 1.088877 2.169678 7.439122 7.390325 8.054544 8.052351 4.792233 5.944903 2.490337 4.306113 0.000000 8.483010 9.372577 6.138557 5.840732 7.616101 7.162833 5.339917 4.638947 3.906873 3.428484 3.400401 2.146104 2.169678 1.088876 8.052370 8.054527 7.390326 7.439121 5.944904 4.792232 4.306114 2.490337 2.472267 0.000000 2.1064854 0.3275207 0.2896821 -9.92461 -9.92450 -9.92421 -9.91605 -9.91603 -9.91235 -9.91218 -9.91181 -9.91173 -7.79200 -5.81287 -5.81024 -5.80207 -0.96775 -0.82311 -0.78991 -0.73585 -0.72819 -0.69486 -0.66937 -0.64593 -0.57949 -0.56204 -0.55454 -0.54368 -0.47276 -0.46641 -0.46343 -0.43307 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74109 1.22727 0.97835 1.00527 1.13826 0.69342 1.79623 1.79398 1.80614 0.21004 0.21038 0.20814 0.68674 0.66204 0.81545 0.34244 0.38415 0.47642 1.13256 0.85916 0.95256 1.05313 1.12822 1.20164 1.06213 0.43346 0.49794 0.37877 1.17433 0.81384 0.75360 0.37728 0.91717 0.90785 0.78752 -0.10611 -0.13955 0.20523 1.17433 0.81384 0.75360 0.37728 0.91717 0.90785 0.78752 -0.10611 -0.13954 0.20522 1.17417 0.81404 0.71000 0.84799 0.87362 0.89836 0.95412 0.09424 0.15022 0.30078 1.17417 0.81404 0.71000 0.84799 0.87363 0.89834 0.95412 0.09424 0.15022 0.30078 1.17431 0.81391 0.74803 0.56979 0.92267 0.94317 0.77494 0.15686 0.22412 0.24078 1.17431 0.81391 0.74803 0.56979 0.92267 0.94318 0.77494 0.15686 0.22412 0.24078 1.17432 0.81381 0.75656 0.42291 0.92747 0.92138 0.77424 -0.05699 -0.31801 0.20172 1.17432 0.81381 0.75656 0.42291 0.92747 0.92138 0.77424 -0.05699 -0.31802 0.20173 1.17435 0.81399 0.75396 0.53093 0.92322 0.94470 0.76325 0.07160 0.19878 0.24692 1.17435 0.81399 0.75396 0.53093 0.92322 0.94470 0.76325 0.07160 0.19878 0.24692 1.17438 0.81412 0.75490 0.52147 0.94668 0.91924 0.75708 0.11201 0.00041 0.24101 1.17438 0.81412 0.75490 0.52147 0.94668 0.91924 0.75708 0.11199 0.00043 0.24100 0.49812 0.20238 0.50684 0.22679 0.50684 0.22678 0.49812 0.20238 0.51889 0.23107 0.51889 0.23107 0.51946 0.23555 0.51946 0.23555 0.51891 0.24660 0.51891 0.24660 4.4211 0.0001 -1.9013 4.8126 -109.0633 -74.4029 -93.3136 0.0001 9.6606 0.0029 -16.8034 17.8570 -1.0537 0.0001 9.6606 0.0029 291.7535 -0.0154 27.0427 23.5414 -0.0109 -27.0312 22.1655 -0.0065 7.4697 0.0027 -4689.1623 -643.5318 -165.3895 0.1118 112.3058 0.0835 -0.0302 -93.8841 -0.0472 -704.7653 -755.7627 -150.4446 0.0008 -23.0961 0.0375 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 192.19279999999992 AuxInfo=1/0/N:13,14,11,12,7,8,5,6,9,10,3,4,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.1,14.3/rA:24S3O1C3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHH/rB:s1;;s3;s1s3;s1s4;s3;s4;s7;s8s9;s9;s10;s11;s12s13;s5;s5;s6;s6;s7;s8;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.665541 0.000000 2.772401 4.014254 0.000000 2.772401 4.014252 1.446634 0.000000 1.976905 2.908123 1.506021 2.482768 0.000000 1.976903 2.908120 2.482767 1.506021 2.693173 0.000000 4.085363 5.346178 1.393485 2.461684 2.576817 3.782401 0.000000 4.085363 5.346176 2.461684 1.393485 3.782402 2.576816 2.846670 0.000000 5.111770 6.448464 2.459104 2.854011 3.880074 4.354438 1.435536 2.487882 0.000000 5.111770 6.448463 2.854012 2.459104 4.354439 3.880074 2.487882 1.435536 1.450394 0.000000 6.455951 7.791870 3.777753 4.287124 5.084387 5.787817 2.508190 3.791404 1.433446 2.484647 0.000000 6.455952 7.791868 4.287125 3.777752 5.787818 5.084387 3.791404 2.508190 2.484647 1.433446 2.839713 0.000000 7.528857 8.897186 4.919943 5.126034 6.322381 6.620189 3.781954 4.286871 2.460853 2.851590 1.397403 2.452930 0.000000 7.528857 8.897186 5.126034 4.919942 6.620190 6.322380 4.286872 3.781954 2.851591 2.460853 2.452931 1.397403 1.431178 0.000000 2.448995 2.731985 2.212642 3.009697 1.105107 2.995080 3.215020 4.304330 4.480562 4.924302 5.653618 6.335161 6.883531 7.176421 0.000000 2.548510 3.434800 2.208643 3.391106 1.099795 3.679222 2.845069 4.596100 4.245454 4.966145 5.262715 6.379188 6.582243 7.062343 1.815934 0.000000 2.548508 3.434797 3.391105 2.208642 3.679222 1.099795 4.596097 2.845068 4.966142 4.245451 6.379185 5.262713 7.062339 6.582241 4.058057 4.577175 0.000000 2.448992 2.731979 3.009700 2.212644 2.995081 1.105106 4.304334 3.215020 4.924305 4.480564 6.335165 5.653619 7.176424 6.883533 2.877367 4.058058 1.815934 0.000000 4.584117 5.740135 2.165777 3.461394 2.834246 4.648208 1.096696 3.943251 2.187284 3.477618 2.734998 4.668151 4.126328 4.923348 3.401116 2.720589 5.519907 5.105761 0.000000 4.584118 5.740132 3.461395 2.165778 4.648209 2.834245 3.943251 1.096696 3.477617 2.187284 4.668151 2.734998 4.923347 4.126328 5.105756 5.519910 2.720589 3.401114 5.039742 0.000000 6.781314 8.063517 4.122744 4.927244 5.216124 6.384540 2.735471 4.670090 2.186146 3.475469 1.096582 3.936294 2.168242 3.450248 5.754993 5.194790 7.072634 6.899377 2.503415 5.624186 0.000000 6.781315 8.063514 4.927245 4.122743 6.384540 5.216123 4.670090 2.735471 3.475469 2.186146 3.936294 1.096582 3.450248 2.168242 6.899371 7.072638 5.194788 5.754992 5.624186 2.503414 5.032874 0.000000 8.534549 9.901102 5.896795 6.197287 7.244123 7.696947 4.670880 5.382231 3.454612 3.946894 2.165901 3.438741 1.095378 2.189795 7.791680 7.413219 8.151955 8.242495 4.831879 6.000641 2.501088 4.347279 0.000000 8.534550 9.901101 6.197288 5.896795 7.696948 7.244122 5.382231 4.670879 3.946894 3.454612 3.438742 2.165901 2.189795 1.095378 8.242492 8.151958 7.413216 7.791682 6.000642 4.831879 4.347279 2.501088 2.512161 0.000000 2.1038413 0.3087986 0.2747657 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= 163 163 163 163 163 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 5886 NPrTT= 29726 LenC2= 5378 LenP2D= 18250. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 4.02D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 161 162 162 162 162 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -935.304138207249 -934.960289314584 0.343848892665 -935.419214520928 -0.458925206344 -935.522867031355 -0.103652510427 -935.652620033093 -0.129753001738 -935.659745273582 -0.007125240489 -935.664932219593 -0.005186946011 -935.665062455189 -0.000130235596 -935.665065814180 -0.000003358992 -935.665066895738 -0.000001081558 -935.664919466974 0.000147428764 -935.664919868403 -0.000000401429 -935.664919610462 0.000000257941 -935.664919949060 -0.000000338598 -935.664919953259 -0.000000004199 -935.664919953449 -0.000000000190 -935.664919953461 -0.000000000012 -935.664919953469 -0.000000000008 -935.664919953 18 9.331652429283e+02 -4.033171282253e+03 1.246086125639e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288912. IVT= 105286 IEndB= 105286 NGot= 939524096 MDV= 838648505 LenX= 838648505 LenY= 838619840 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.73940322e+00 4.77173691e-05 -7.48026723e-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 16 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.046824693 0.000021834 -0.144170791 -0.112977979 -0.000017927 0.136979979 -0.000224419 -0.012351147 -0.002535490 -0.000222720 0.012351458 -0.002531623 0.018066097 0.033244908 0.006010836 0.018062598 -0.033248125 0.006001791 0.017059530 0.002405943 0.001538837 0.017058986 -0.002407929 0.001537884 -0.001594883 0.018548604 0.000360125 -0.001596273 -0.018548072 0.000353026 -0.012471638 0.007342283 -0.000978215 -0.012471789 -0.007340469 -0.000981060 0.015093011 -0.003827869 0.001050611 0.015092244 0.003825994 0.001052097 -0.005926945 -0.006453805 0.000680146 -0.000461241 -0.002832230 -0.002383716 -0.000461166 0.002832953 -0.002383692 -0.005925987 0.006454479 0.000681111 -0.000199141 0.005444181 -0.000427549 -0.000199857 -0.005444121 -0.000429391 0.000234986 0.005105364 0.000003693 0.000234571 -0.005105716 0.000001985 0.003503613 0.002969701 0.000285249 0.003503710 -0.002970290 0.000284156 0.144170791 0.028938419 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -935.709095702263 -935.709143951833 -0.000048249570 -935.709105972459 0.000037979375 -935.709147871095 -0.000041898636 -935.709149747818 -0.000001876723 -935.708996702350 0.000153045468 -935.708997044456 -0.000000342106 -935.708996778921 0.000000265535 -935.708997071502 -0.000000292581 -935.708997086773 -0.000000015271 -935.708997087575 -0.000000000802 -935.708997087668 -0.000000000093 -935.708997087619 0.000000000049 -935.708997088 13 9.319206541092e+02 -3.987201391138e+03 1.223915003246e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288912. IVT= 105286 IEndB= 105286 NGot= 939524096 MDV= 838648505 LenX= 838648505 LenY= 838619840 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 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 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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 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 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 0.74120 1.22711 0.98074 1.00448 1.13484 0.80168 1.79252 1.79377 1.80352 0.21032 0.21133 0.20969 0.63721 0.64109 0.76723 0.27234 0.46861 0.64519 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0.93897 0.91382 0.75087 0.11062 0.00226 0.24477 0.50077 0.19093 0.50897 0.22730 0.50897 0.22730 0.50077 0.19093 0.51493 0.23498 0.51493 0.23498 0.51574 0.24201 0.51574 0.24201 0.51562 0.25269 0.51562 0.25269 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 S O C C C C C C C C C C C C H H H H H H H H H H 0.657135 -0.619665 0.327706 0.327708 -0.780332 -0.780333 -0.596393 -0.596393 0.389744 0.389745 -0.417372 -0.417372 -0.238158 -0.238158 0.308302 0.263730 0.263730 0.308302 0.250093 0.250093 0.242245 0.242245 0.231698 0.231698 0.00000 2.10654982e+00 -7.87181701e-05 -9.67448637e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.3543 -0.0002 -0.2459 5.3600 -115.3991 -75.2762 -92.4291 0.0020 0.3478 0.0030 -21.0310 19.0919 1.9391 0.0020 0.3478 0.0030 349.9556 -0.0192 54.4782 27.4851 -0.0219 23.4133 13.0465 -0.0089 13.3940 0.0021 -5254.1124 -641.3922 -205.7023 0.1899 -212.8387 0.1042 -0.0198 -191.2571 -0.0386 -745.3322 -764.1752 -161.0345 0.0093 -50.8024 0.0445 0 -935.7089971 8.736E-9 1.149E-4 -15.6360202,14.1943744,1.4416458,0.0014585,0.2586071,0.0022542 C01 [X(C12H10O1S1)] 2.1065498 -0.0000787 -0.0967449 @ -0.000414945 0.000000129 -0.000264285 -0.000059465 -0.000000017 -0.000007028 -0.000169163 -0.000053128 0.000093294 -0.000169257 0.000053159 0.000093318 0.000446231 0.000237774 0.000120999 0.000446305 -0.000237977 0.000120764 0.000053053 0.000061415 -0.000062066 0.000053020 -0.000061390 -0.000062080 -0.000048216 -0.000082351 -0.000013520 -0.000048236 0.000082383 -0.000013477 0.000090201 -0.000016127 0.000005172 0.000090207 0.000016104 0.000005139 -0.000060239 0.000066914 -0.000005147 -0.000060231 -0.000066909 -0.000005180 -0.000042707 -0.000015806 -0.000022862 -0.000005091 -0.000034463 -0.000006813 -0.000005116 0.000034521 -0.000006806 -0.000042691 0.000015803 -0.000022772 -0.000012009 -0.000025418 0.000024033 -0.000012014 0.000025407 0.000024006 -0.000007256 -0.000017761 -0.000000497 -0.000007256 0.000017751 -0.000000496 -0.000007563 -0.000016533 0.000003152 -0.000007564 0.000016520 0.000003151 192.19279999999992 AuxInfo=1/0/N:13,14,11,12,7,8,5,6,9,10,3,4,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.1,14.3/rA:24S3O1C3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHH/rB:s1;;s3;s1s3;s1s4;s3;s4;s7;s8s9;s9;s10;s11;s12s13;s5;s5;s6;s6;s7;s8;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000288505 EM64L-G09RevD.01 14-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C12H10OS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 192.19279999999992 0 1 AuxInfo=1/0/N:13,14,11,12,7,8,5,6,9,10,3,4,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.1,14.3/rA:24S3O1C3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHH/rB:s1;;s3;s1s3;s1s4;s3;s4;s7;s8s9;s9;s10;s11;s12s13;s5;s5;s6;s6;s7;s8;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1022.inp" -scrdir="/scratch/" chk=000288505-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000288505 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 32 16 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 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 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 (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| 0.000454 0.000116 0.031280 0.005292 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.194940e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 895.6567421009 168 388 168 53 53 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 24 24 24 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 0 192.19279999999992 AuxInfo=1/0/N:13,14,11,12,7,8,5,6,9,10,3,4,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.1,14.3/rA:24S3O1C3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHH/rB:s1;;s3;s1s3;s1s4;s3;s4;s7;s8s9;s9;s10;s11;s12s13;s5;s5;s6;s6;s7;s8;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.665541 0.000000 2.772401 4.014254 0.000000 2.772401 4.014253 1.446633 0.000000 1.976905 2.908123 1.506022 2.482768 0.000000 1.976903 2.908120 2.482768 1.506022 2.693174 0.000000 4.085363 5.346178 1.393484 2.461683 2.576817 3.782401 0.000000 4.085363 5.346176 2.461684 1.393485 3.782402 2.576816 2.846670 0.000000 5.111770 6.448465 2.459104 2.854011 3.880075 4.354438 1.435536 2.487882 0.000000 5.111770 6.448463 2.854011 2.459103 4.354439 3.880073 2.487882 1.435536 1.450394 0.000000 6.455952 7.791870 3.777753 4.287124 5.084388 5.787817 2.508191 3.791404 1.433446 2.484647 0.000000 6.455952 7.791868 4.287124 3.777752 5.787818 5.084386 3.791404 2.508190 2.484646 1.433446 2.839712 0.000000 7.528857 8.897186 4.919942 5.126033 6.322381 6.620188 3.781954 4.286871 2.460852 2.851590 1.397402 2.452930 0.000000 7.528857 8.897186 5.126034 4.919942 6.620190 6.322380 4.286872 3.781954 2.851591 2.460853 2.452930 1.397403 1.431178 0.000000 2.448995 2.731986 2.212643 3.009697 1.105107 2.995081 3.215020 4.304330 4.480563 4.924301 5.653618 6.335161 6.883531 7.176421 0.000000 2.548510 3.434800 2.208643 3.391106 1.099794 3.679222 2.845069 4.596100 4.245454 4.966144 5.262715 6.379188 6.582243 7.062343 1.815934 0.000000 2.548508 3.434797 3.391105 2.208643 3.679222 1.099795 4.596097 2.845068 4.966142 4.245451 6.379185 5.262713 7.062339 6.582241 4.058057 4.577175 0.000000 2.448992 2.731979 3.009700 2.212645 2.995082 1.105107 4.304333 3.215021 4.924306 4.480564 6.335166 5.653619 7.176424 6.883534 2.877367 4.058057 1.815934 0.000000 4.584117 5.740135 2.165777 3.461394 2.834245 4.648208 1.096696 3.943251 2.187285 3.477618 2.734999 4.668151 4.126328 4.923348 3.401116 2.720589 5.519907 5.105761 0.000000 4.584118 5.740133 3.461395 2.165778 4.648210 2.834245 3.943251 1.096696 3.477618 2.187284 4.668151 2.734998 4.923347 4.126328 5.105757 5.519910 2.720590 3.401115 5.039742 0.000000 6.781315 8.063517 4.122743 4.927244 5.216125 6.384540 2.735472 4.670089 2.186145 3.475469 1.096582 3.936293 2.168241 3.450248 5.754993 5.194790 7.072634 6.899377 2.503416 5.624186 0.000000 6.781315 8.063514 4.927245 4.122743 6.384541 5.216123 4.670090 2.735471 3.475469 2.186146 3.936293 1.096582 3.450248 2.168242 6.899372 7.072638 5.194788 5.754993 5.624187 2.503414 5.032874 0.000000 8.534550 9.901102 5.896795 6.197287 7.244123 7.696947 4.670880 5.382231 3.454613 3.946894 2.165900 3.438741 1.095378 2.189795 7.791680 7.413219 8.151955 8.242496 4.831880 6.000642 2.501088 4.347279 0.000000 8.534550 9.901101 6.197288 5.896795 7.696949 7.244122 5.382232 4.670880 3.946894 3.454613 3.438742 2.165901 2.189796 1.095378 8.242493 8.151959 7.413217 7.791683 6.000643 4.831879 4.347279 2.501088 2.512162 0.000000 C12H10OS 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 0 192.19279999999992 AuxInfo=1/0/N:13,14,11,12,7,8,5,6,9,10,3,4,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.1,14.3/rA:24S3O1C3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHH/rB:s1;;s3;s1s3;s1s4;s3;s4;s7;s8s9;s9;s10;s11;s12s13;s5;s5;s6;s6;s7;s8;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 2.1038416 0.3087986 0.2747657 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= 5886 NPrTT= 29726 LenC2= 5378 LenP2D= 18250. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 4.02D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 161 162 162 162 162 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -935.310824491162 -934.435799823517 0.875024667646 -935.214841033875 -0.779041210359 -935.309735864526 -0.094894830651 -935.689596754536 -0.379860890010 -935.708022108084 -0.018425353548 -935.707765814206 0.000256293878 -935.708976727945 -0.001210913739 -935.709052447010 -0.000075719065 -935.709056111204 -0.000003664194 -935.708980289234 0.000075821970 -935.708980553490 -0.000000264256 -935.708980435686 0.000000117804 -935.708980631847 -0.000000196161 -935.708980685546 -0.000000053699 -935.708980687154 -0.000000001608 -935.708980687214 -0.000000000060 -935.708980687238 -0.000000000024 -935.708980687 18 9.319205543274e+02 -3.987201114167e+03 1.223914837051e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=103289188. IVT= 105562 IEndB= 105562 NGot= 939524096 MDV= 838648229 LenX= 838648229 LenY= 838619564 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= 14196 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 939523684 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=103190871. 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 8.13D-15 1.33D-09 XBig12= 8.33D+02 1.61D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 8.13D-15 1.33D-09 XBig12= 3.25D+02 5.15D+00. 72 vectors produced by pass 2 Test12= 8.13D-15 1.33D-09 XBig12= 1.85D+00 3.18D-01. 72 vectors produced by pass 3 Test12= 8.13D-15 1.33D-09 XBig12= 2.74D-03 1.05D-02. 58 vectors produced by pass 4 Test12= 8.13D-15 1.33D-09 XBig12= 5.35D-07 9.12D-05. 9 vectors produced by pass 5 Test12= 8.13D-15 1.33D-09 XBig12= 5.60D-11 1.60D-06. 3 vectors produced by pass 6 Test12= 8.13D-15 1.33D-09 XBig12= 1.35D-14 2.30D-08. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 358 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 161.64 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 269.553 0.000 146.038 -8.176 0.000 69.334 570.139 0.000 328.673 -27.838 0.000 117.542 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1085.400S 2018-04-14T12:07:47.000+02:00 -88.18414 -18.72548 -9.93838 -9.93837 -9.93781 -9.93760 -9.93212 -9.93191 -9.92411 -9.92409 -9.91977 -9.91955 -9.91912 -9.91910 -7.78069 -5.80128 -5.79937 -5.79361 -0.87779 -0.81597 -0.78077 -0.72660 -0.72375 -0.68835 -0.66485 -0.63981 -0.58679 -0.55901 -0.55184 -0.54847 -0.47587 -0.46301 -0.46009 -0.43105 -0.41600 -0.39749 -0.39640 -0.39581 -0.38786 -0.37502 -0.36265 -0.35805 -0.35131 -0.33724 -0.31827 -0.31301 -0.30476 -0.29099 -0.27056 -0.23162 -0.21218 -0.19851 -0.18099 -0.08618 -0.07019 -0.03064 -0.02855 -0.01937 -0.00581 0.03707 0.07807 0.09936 0.10292 0.10657 0.10711 0.11111 0.12452 0.12776 0.13960 0.15189 0.16934 0.16979 0.18535 0.19959 0.20928 0.21567 0.22728 0.23250 0.23849 0.25074 0.25983 0.26242 0.27247 0.29832 0.30726 0.31233 0.32266 0.33783 0.33826 0.34576 0.35103 0.35743 0.35934 0.36814 0.37355 0.38309 0.38755 0.39818 0.40321 0.41203 0.42361 0.42783 0.42900 0.45813 0.46268 0.46681 0.47490 0.49876 0.52130 0.53852 0.54821 0.55736 0.55739 0.60719 0.61336 0.61720 0.62944 0.64514 0.68315 0.68724 0.70421 0.74946 0.78488 0.79160 0.81529 0.81651 0.83588 0.88138 0.91205 0.91646 0.93563 0.95514 0.96508 0.97209 1.00876 1.03575 1.05499 1.08337 1.10051 1.13559 1.14919 1.16510 1.20428 1.21320 1.26497 1.27857 1.34965 1.38049 1.44561 1.45909 5.06990 5.12349 5.14099 7.36935 22.25743 22.44453 22.53280 22.55906 22.59414 22.60924 22.61500 22.67236 22.68802 22.74622 22.75431 22.78564 41.43636 191.60629 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 S O C C C C C C C C C C C C H H H H H H H H H H 0.657155 -0.619664 0.327717 0.327719 -0.780375 -0.780376 -0.596401 -0.596401 0.389758 0.389758 -0.417376 -0.417376 -0.238165 -0.238166 0.308321 0.263737 0.263737 0.308321 0.250097 0.250097 0.242245 0.242244 0.231699 0.231699 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 S O C C C C C C C C C C C C 0.657155 -0.619664 0.327717 0.327719 -0.208317 -0.208319 -0.346305 -0.346304 0.389758 0.389758 -0.175131 -0.175132 -0.006467 -0.006468 0.00000 2.09098486e+00 1.64252128e-06 -2.72841357e-01 2.69553335e+02 4.47050178e-05 1.46037948e+02 -8.17584903e+00 -5.33001559e-06 6.93339681e+01 -8.2648 -5.6505 -5.4280 0.0011 0.0019 0.0020 47.6874 112.7475 134.2438 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 47.5905 112.7474 134.2396 155.8310 248.4492 251.3083 272.8483 302.0451 313.8885 394.4017 398.4612 478.1051 481.1038 485.5479 528.4849 585.6337 604.3265 621.0434 654.8460 726.3956 745.5394 760.6625 785.6102 808.5981 819.8390 849.9456 867.6676 874.8421 898.5762 920.6763 924.5330 968.7653 993.5054 1024.0599 1077.3020 1092.5254 1092.6583 1153.6224 1167.5960 1172.7075 1177.5888 1197.5308 1243.5888 1262.8697 1271.0307 1330.7588 1406.6950 1418.9482 1425.2460 1438.5788 1448.0895 1467.7870 1503.2456 1582.1362 1610.9413 1642.5220 3017.4870 3017.6003 3120.1780 3121.2152 3121.9147 3125.5535 3126.1488 3129.0283 3144.7938 3164.1678 7.3011 3.5080 4.3385 8.2252 9.6921 4.7143 3.2655 2.4278 6.8722 4.2868 2.9994 2.8811 7.7683 5.0815 3.3567 5.6135 5.0206 6.4132 3.5219 5.2005 5.3420 1.2456 2.6714 4.3792 6.5265 1.3625 1.3999 1.4929 5.3024 1.7061 1.5746 1.4119 1.3414 2.2769 1.5394 2.0325 1.1201 1.4895 1.4455 1.1041 1.1888 1.5128 1.4739 4.4502 2.1026 1.7887 3.2418 3.9474 1.1712 1.2164 2.5599 4.4422 3.5151 7.2453 6.2335 7.2963 1.0606 1.0603 1.1043 1.1053 1.0864 1.0921 1.0906 1.0908 1.0947 1.1004 0.0097 0.0263 0.0461 0.1177 0.3525 0.1754 0.1432 0.1305 0.3989 0.3929 0.2806 0.3880 1.0594 0.7058 0.5524 1.1343 1.0803 1.4574 0.8898 1.6168 1.7494 0.4246 0.9714 1.6870 2.5845 0.5799 0.6210 0.6732 2.5225 0.8521 0.7930 0.7807 0.7801 1.4068 1.0526 1.4294 0.7879 1.1679 1.1610 0.8946 0.9713 1.2782 1.3430 4.1817 2.0013 1.8663 3.7795 4.6826 1.4017 1.4831 3.1627 5.6386 4.6800 10.6855 9.5311 11.5978 5.6898 5.6885 6.3340 6.3440 6.2387 6.2857 6.2799 6.2923 6.3785 6.4908 3.0965 0.2870 8.6748 3.9753 3.6428 3.3118 5.2836 0.7370 10.3613 0.3739 5.0806 15.3471 4.1328 4.9721 0.0037 7.5227 1.0455 5.4375 0.2115 0.0041 1.6873 64.4730 0.0010 36.3276 59.0287 0.8061 0.4164 23.1569 0.0037 0.0922 36.9315 12.8942 0.0004 5.3688 0.0485 2.8572 16.9603 2.6757 0.0068 0.1857 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