Gaussian 09 GINC-KIMIK2075 CBGUSER 000194867 EM64L-G09RevD.01 2-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 154.12339999999995 0 1 AuxInfo=1/0/N:10,9,8,7,6,5,2,3,4,1/E:(8,9)/CRV:8.1,9.1/rA:21SOO1O1NCCCCCHHHHHHHHHHH/rB:s1;s1;s1;;s1;s5s6;s6;s7;s8s9;s6;s7;s8;s8;s9;s9;s10;s10;s5;s5;s2;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13347.inp" -scrdir="/scratch/" chk=000194867.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 000194867 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 32 16 16 16 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 1 1 2 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 2 3 4 6 21 7 19 20 7 8 11 9 12 10 13 14 10 15 16 17 18 1.6903 1.4407 1.4376 1.7374 0.9663 1.4711 1.0232 1.0136 1.5686 1.5362 1.1219 1.5466 1.123 1.5439 1.1044 1.1096 1.538 1.1035 1.1046 1.1035 1.1041 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 7 7 19 1 1 1 7 7 8 5 5 5 6 6 9 6 6 6 10 10 13 7 7 7 10 10 15 8 8 8 9 9 17 1 1 1 1 1 1 2 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 3 4 6 4 6 6 21 19 20 20 7 8 11 8 11 11 6 9 12 9 12 12 10 13 14 13 14 14 10 15 16 15 16 16 9 17 18 17 18 18 105.9612 104.8447 98.6349 120.1947 110.0303 114.3006 116.9801 111.7446 112.9432 108.1964 112.1954 113.9582 109.8609 104.3806 108.3466 107.7918 115.1584 112.0458 107.4748 103.7165 109.412 108.8922 106.1977 111.2689 111.5568 111.4228 110.2599 106.2152 106.2782 110.5224 111.2642 112.1789 111.1057 105.5869 107.486 110.9541 110.5209 110.7588 111.0556 106.1084 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 6 2 2 2 3 3 3 4 4 4 19 19 19 20 20 20 1 1 1 8 8 8 11 11 11 1 1 1 7 7 7 11 11 11 5 5 5 6 6 6 12 12 12 6 6 6 13 13 13 14 14 14 7 7 7 15 15 15 16 16 16 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 2 2 2 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 21 21 21 7 8 11 7 8 11 7 8 11 6 9 12 6 9 12 5 9 12 5 9 12 5 9 12 10 13 14 10 13 14 10 13 14 10 15 16 10 15 16 10 15 16 9 17 18 9 17 18 9 17 18 8 17 18 8 17 18 8 17 18 -79.8595 48.2361 166.3265 155.1828 -86.4693 34.5967 44.6093 162.9572 -75.9768 -94.1525 24.1954 145.2614 65.1023 -176.6793 -57.0939 -57.1681 61.0504 -179.3642 -78.3522 158.862 42.7967 157.7741 34.9884 -81.0769 43.106 -79.6797 164.255 -150.98 87.6061 -30.8165 -28.2497 -149.6636 91.9138 86.809 -34.6049 -153.0275 -153.277 84.7701 -32.2012 -28.4596 -150.4125 92.6162 87.9718 -33.9812 -150.9525 10.73 -110.5058 132.0702 132.0453 10.8095 -106.6145 -110.2718 128.4923 11.0684 11.3748 132.733 -109.6298 132.2679 -106.3739 11.2632 -109.8027 11.5555 129.1927 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 126 126 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 21 21 21 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= 3741 NPrTT= 18387 LenC2= 3601 LenP2D= 12437. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 1.31D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00034 0.00104 0.00182 0.00411 0.00680 0.01632 0.02056 0.02273 0.03911 0.04012 0.04402 0.04510 0.04599 0.05033 0.05237 0.05468 0.05544 0.06159 0.06360 0.07010 0.07089 0.07317 0.07546 0.09065 0.09283 0.10421 0.12341 0.14352 0.15148 0.15794 0.15911 0.16086 0.16450 0.18323 0.20818 0.21818 0.24386 0.24733 0.26766 0.27390 0.27933 0.29795 0.31055 0.31417 0.32054 0.32672 0.33211 0.33222 0.33298 0.33306 0.33508 0.38592 0.44319 0.45413 0.53721 0.67149 0.97960 RFO step: Lambda=-2.30396262D-08. 1 2 0.00020654 0.00000005 0.00000006 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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 3.54060 3.06685 3.06400 3.69704 1.89009 2.74344 1.93453 1.93387 2.97275 2.91009 2.08390 2.93716 2.09197 2.95419 2.08573 2.08816 2.92596 2.08255 2.09561 2.08423 2.08963 1.90471 1.90795 1.64749 2.06233 1.92655 1.96880 1.88304 2.00323 2.02072 1.98964 1.88865 1.94808 1.73305 1.90362 1.96448 2.01751 2.04379 2.00227 1.88041 1.75486 1.89469 1.87907 1.82306 1.90944 1.95808 1.94759 1.95544 1.87117 1.81720 1.93177 1.91423 1.98662 1.93318 1.88036 1.82903 1.95162 1.92099 1.97024 1.91673 1.87551 -1.24640 1.03327 3.05839 2.50991 -1.67850 0.45768 0.55015 2.64493 -1.50208 -1.79944 0.29534 2.43152 1.32094 -2.91126 -0.81918 -1.05419 0.99680 3.08887 -1.50125 2.60082 0.63150 2.65952 0.47840 -1.49092 0.39613 -1.78499 2.52888 -2.16147 2.03466 -0.03958 -0.07551 -2.16257 2.04638 2.15844 0.07139 -2.00286 -2.90747 1.23428 -0.83811 -0.69835 -2.83979 1.37100 1.28290 -0.85854 -2.93094 -0.36585 -2.50593 1.69405 1.69530 -0.44478 -2.52798 -2.48948 1.65362 -0.42958 0.68072 2.80867 -1.38207 2.78575 -1.36949 0.72295 -1.37561 0.75234 2.84478 -0.00008 0.00003 -0.00004 0.00005 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00023 0.00005 -0.00002 0.00017 -0.00001 -0.00002 -0.00003 -0.00002 -0.00005 0.00001 -0.00001 0.00003 0.00000 -0.00004 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00018 -0.00016 -0.00009 -0.00002 -0.00009 0.00017 0.00011 0.00011 0.00007 0.00011 0.00002 -0.00005 -0.00010 0.00002 0.00010 0.00000 0.00000 -0.00004 0.00000 0.00005 0.00000 0.00000 0.00000 -0.00005 0.00003 -0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00005 0.00002 0.00000 0.00002 0.00000 0.00000 0.00018 0.00017 0.00027 0.00001 0.00001 -0.00006 -0.00013 -0.00012 -0.00020 -0.00018 -0.00017 -0.00025 0.00008 0.00011 0.00009 -0.00031 -0.00028 -0.00030 -0.00041 -0.00039 -0.00041 -0.00037 -0.00035 -0.00037 -0.00047 -0.00045 -0.00047 0.00045 0.00049 0.00050 0.00046 0.00049 0.00050 0.00061 0.00064 0.00066 0.00009 0.00009 0.00009 0.00010 0.00010 0.00009 0.00012 0.00012 0.00011 -0.00038 -0.00039 -0.00040 -0.00044 -0.00045 -0.00046 -0.00044 -0.00045 -0.00046 0.00016 0.00017 0.00018 0.00016 0.00017 0.00018 0.00018 0.00019 0.00020 -0.00018 0.00002 -0.00006 0.00007 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00003 -0.00002 0.00001 0.00004 0.00000 -0.00001 0.00000 0.00000 -0.00005 0.00007 0.00008 -0.00001 0.00005 -0.00013 0.00003 -0.00001 -0.00002 0.00004 -0.00006 -0.00003 0.00003 0.00000 0.00000 0.00005 0.00000 -0.00001 0.00000 -0.00001 0.00003 -0.00002 -0.00001 0.00003 -0.00003 0.00004 -0.00005 0.00002 0.00000 0.00001 0.00000 -0.00003 0.00000 0.00002 0.00008 -0.00001 -0.00002 -0.00003 -0.00002 0.00000 0.00054 0.00054 0.00045 0.00037 0.00031 0.00037 0.00037 0.00031 0.00037 0.00045 0.00040 0.00046 -0.00007 -0.00009 -0.00011 -0.00009 -0.00011 -0.00014 0.00019 0.00021 0.00022 0.00027 0.00029 0.00030 0.00020 0.00021 0.00023 -0.00034 -0.00040 -0.00043 -0.00043 -0.00049 -0.00052 -0.00039 -0.00045 -0.00047 0.00001 0.00003 0.00000 0.00000 0.00003 0.00000 0.00002 0.00005 0.00002 0.00041 0.00039 0.00042 0.00047 0.00045 0.00047 0.00048 0.00047 0.00049 -0.00025 -0.00022 -0.00026 -0.00025 -0.00022 -0.00026 -0.00025 -0.00022 -0.00026 -0.00041 0.00007 -0.00008 0.00024 -0.00001 -0.00002 -0.00003 -0.00003 -0.00004 -0.00001 -0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00013 -0.00010 -0.00001 -0.00003 -0.00003 0.00004 0.00014 0.00010 0.00005 0.00015 -0.00004 -0.00009 -0.00007 0.00002 0.00010 0.00005 0.00000 -0.00005 0.00000 0.00004 0.00003 -0.00002 -0.00001 -0.00001 0.00000 0.00003 -0.00003 0.00001 -0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00003 0.00004 0.00001 -0.00002 0.00000 -0.00002 -0.00001 0.00071 0.00070 0.00072 0.00037 0.00032 0.00031 0.00024 0.00019 0.00018 0.00027 0.00022 0.00021 0.00001 0.00002 -0.00003 -0.00040 -0.00039 -0.00044 -0.00022 -0.00018 -0.00019 -0.00010 -0.00007 -0.00008 -0.00027 -0.00023 -0.00024 0.00011 0.00008 0.00007 0.00002 0.00000 -0.00001 0.00022 0.00020 0.00018 0.00010 0.00012 0.00009 0.00010 0.00012 0.00009 0.00014 0.00016 0.00013 0.00003 0.00000 0.00002 0.00002 0.00000 0.00001 0.00004 0.00002 0.00003 -0.00009 -0.00005 -0.00008 -0.00010 -0.00006 -0.00008 -0.00007 -0.00003 -0.00006 3.54020 3.06692 3.06392 3.69728 1.89009 2.74343 1.93450 1.93384 2.97271 2.91008 2.08389 2.93718 2.09197 2.95419 2.08572 2.08817 2.92598 2.08255 2.09560 2.08423 2.08963 1.90484 1.90785 1.64749 2.06230 1.92652 1.96884 1.88319 2.00333 2.02077 1.98979 1.88862 1.94799 1.73298 1.90364 1.96458 2.01757 2.04379 2.00222 1.88042 1.75490 1.89471 1.87906 1.82306 1.90943 1.95808 1.94762 1.95541 1.87119 1.81719 1.93178 1.91422 1.98661 1.93318 1.88039 1.82906 1.95163 1.92097 1.97024 1.91671 1.87550 -1.24568 1.03398 3.05911 2.51028 -1.67818 0.45798 0.55039 2.64512 -1.50190 -1.79917 0.29556 2.43173 1.32095 -2.91124 -0.81921 -1.05459 0.99641 3.08843 -1.50147 2.60064 0.63131 2.65941 0.47833 -1.49099 0.39586 -1.78522 2.52864 -2.16136 2.03475 -0.03950 -0.07549 -2.16257 2.04636 2.15866 0.07158 -2.00267 -2.90736 1.23440 -0.83802 -0.69825 -2.83967 1.37109 1.28304 -0.85838 -2.93081 -0.36582 -2.50593 1.69406 1.69533 -0.44478 -2.52797 -2.48944 1.65364 -0.42955 0.68063 2.80862 -1.38215 2.78565 -1.36954 0.72287 -1.37568 0.75231 2.84472 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000084 0.000010 0.001093 0.000207 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.900733e-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 1 1 1 1 2 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 2 3 4 6 21 7 19 20 7 8 11 9 12 10 13 14 10 15 16 17 18 1.8736 1.6229 1.6214 1.9564 1.0002 1.4518 1.0237 1.0234 1.5731 1.54 1.1028 1.5543 1.107 1.5633 1.1037 1.105 1.5484 1.102 1.1089 1.1029 1.1058 -DE/DX = -0.0001|-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 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 2 2 2 3 3 4 1 7 7 19 1 1 1 7 7 8 5 5 5 6 6 9 6 6 6 10 10 13 7 7 7 10 10 15 8 8 8 9 9 17 1 1 1 1 1 1 2 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 3 4 6 4 6 6 21 19 20 20 7 8 11 8 11 11 6 9 12 9 12 12 10 13 14 13 14 14 10 15 16 15 16 16 9 17 18 17 18 18 109.1319 109.3175 94.3944 118.1629 110.3834 112.804 107.8903 114.7768 115.7787 113.9981 108.2117 111.6167 99.2964 109.0692 112.5564 115.5949 117.1005 114.7215 107.7398 100.546 108.5575 107.6629 104.4538 109.4029 112.1895 111.5885 112.0384 107.2102 104.1179 110.6824 109.6775 113.8251 110.763 107.7367 104.7955 111.8193 110.0644 112.8864 109.8205 107.4585 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 4 6 2 2 2 3 3 3 4 4 4 19 19 19 20 20 20 1 1 1 8 8 8 11 11 11 1 1 1 7 7 7 11 11 11 5 5 5 6 6 6 12 12 12 6 6 6 13 13 13 14 14 14 7 7 7 15 15 15 16 16 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 2 2 2 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 21 21 21 7 8 11 7 8 11 7 8 11 6 9 12 6 9 12 5 9 12 5 9 12 5 9 12 10 13 14 10 13 14 10 13 14 10 15 16 10 15 16 10 15 16 9 17 18 9 17 18 9 17 18 8 17 18 8 17 18 8 17 -71.4133 59.2022 175.2328 143.807 -96.171 26.2229 31.5215 151.5435 -86.0627 -103.1003 16.9217 139.3156 75.684 -166.8031 -46.9358 -60.4007 57.1122 176.9794 -86.0153 149.016 36.1824 152.379 27.4103 -85.4233 22.6964 -102.2723 144.8941 -123.8429 116.5777 -2.2676 -4.3266 -123.906 117.2487 123.6695 4.0901 -114.7551 -166.5856 70.719 -48.0204 -40.0126 -162.7079 78.5526 73.5045 -49.1909 -167.9303 -20.9618 -143.5794 97.0618 97.1337 -25.4839 -144.8427 -142.6369 94.7455 -24.6133 39.0025 160.9251 -79.1868 159.6115 -78.4658 41.4222 -78.8168 43.1058 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 154.12339999999995 AuxInfo=1/0/N:10,9,8,7,6,5,2,3,4,1/E:(8,9)/CRV:8.1,9.1/rA:21SOO1O1NCCCCCHHHHHHHHHHH/rB:s1;s1;s1;;s1;s5s6;s6;s7;s8s9;s6;s7;s8;s8;s9;s9;s10;s10;s5;s5;s2;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 1.690315 0.000000 1.440670 2.504392 0.000000 1.437618 2.483758 2.495113 0.000000 3.408863 4.505002 3.064801 4.499126 0.000000 1.737404 2.599534 2.609360 2.672277 2.566447 0.000000 2.745602 3.998026 3.018986 3.554938 1.471056 1.568646 0.000000 2.746999 3.363431 3.947806 3.008495 3.780070 1.536181 2.453053 0.000000 4.008835 5.042787 4.523257 4.627862 2.502756 2.450110 1.546570 2.485227 0.000000 3.997207 4.781343 4.944098 4.317025 3.746330 2.463096 2.467981 1.543944 1.538037 0.000000 2.366804 2.575088 3.012633 3.528105 2.706393 1.121929 2.197110 2.161441 2.838207 2.915095 0.000000 2.821335 4.365855 3.016795 3.258082 2.101743 2.211964 1.123014 2.871494 2.185810 2.946066 3.113556 0.000000 3.228812 3.278009 4.516047 3.501976 4.565161 2.193243 3.388131 1.104377 3.321816 2.202039 2.363710 3.931510 0.000000 2.791200 3.583762 4.082935 2.492925 4.399455 2.200866 2.987282 1.109650 3.163471 2.191256 3.066018 2.994474 1.770703 0.000000 4.761780 5.974965 5.163836 5.214534 2.974618 3.382913 2.192288 3.329575 1.103478 2.205583 3.896793 2.377454 4.241621 3.765375 0.000000 4.635003 5.442504 5.029647 5.459698 2.605771 2.983865 2.202516 3.164993 1.104579 2.192978 2.959099 3.072557 3.760035 4.035797 1.758631 0.000000 4.766696 5.257122 5.736519 5.179172 4.386833 3.147458 3.306045 2.195473 2.187790 1.103513 3.249373 3.960177 2.349967 2.979369 2.864577 2.336152 0.000000 4.601313 5.520790 5.586463 4.610380 4.496346 3.295016 3.146751 2.190451 2.192015 1.104141 3.928688 3.275738 2.860680 2.323891 2.359913 2.984308 1.764368 0.000000 3.136604 4.253204 2.390350 4.268861 1.023163 2.849231 2.079923 4.248677 3.403825 4.505400 3.028316 2.393523 5.011308 4.736743 3.853395 3.605490 5.214452 5.224840 0.000000 3.823464 4.579602 3.536217 5.060465 1.013647 2.804732 2.086630 4.005313 2.759922 3.934947 2.523351 2.978849 4.597334 4.812064 3.401875 2.469232 4.340380 4.834571 1.649873 0.000000 2.296268 0.966273 2.935133 2.704368 5.343298 3.503768 4.860155 4.161968 5.952544 5.637552 3.541171 5.103973 4.024756 4.205698 6.848515 6.395485 6.129915 6.300890 4.980397 5.460408 0.000000 1.8590065 0.9267302 0.7339744 -9.95940 -9.95377 -9.91850 -9.90867 -9.90777 -7.95103 -5.97053 -5.96862 -5.96603 -1.12308 -0.99016 -0.96171 -0.83690 -0.77970 -0.72440 -0.65028 -0.62369 -0.55730 -0.53506 -0.51983 -0.47775 -0.45851 -0.43952 -0.42447 -0.41179 -0.39076 -0.37992 -0.36937 -0.36451 -0.32624 -0.32200 -0.31614 -0.31245 -0.29501 -0.29035 -0.28189 -0.27384 -0.25723 -0.19159 -0.03656 -0.00452 0.04722 0.05386 0.06725 0.07270 0.07910 0.09478 0.11328 0.12251 0.13205 0.14040 0.14868 0.15018 0.17090 0.18891 0.19928 0.20598 0.24344 0.25979 0.26245 0.27384 0.28503 0.29207 0.31323 0.32873 0.34635 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -88.34898 -18.79247 -18.76881 -18.76644 -13.98000 -9.95940 -9.95377 -9.91850 -9.90867 -9.90777 -7.95103 -5.97053 -5.96862 -5.96603 -1.12308 -0.99016 -0.96171 -0.83690 -0.77970 -0.72440 -0.65028 -0.62369 -0.55730 -0.53506 -0.51983 -0.47775 -0.45851 -0.43952 -0.42447 -0.41179 -0.39076 -0.37992 -0.36937 -0.36451 -0.32624 -0.32200 -0.31614 -0.31245 -0.29501 -0.29035 -0.28189 -0.27384 -0.25723 -0.19159 -0.03656 -0.00452 0.04722 0.05386 0.06725 0.07270 0.07910 0.09478 0.11328 0.12251 0.13205 0.14040 0.14868 0.15018 0.17090 0.18891 0.19928 0.20598 0.24344 0.25979 0.26245 0.27384 0.28503 0.29207 0.31323 0.32873 0.34635 0.35962 0.38522 0.39752 0.41725 0.42123 0.43755 0.46714 0.47776 0.48866 0.51289 0.53799 0.54519 0.57978 0.59779 0.61580 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3.096167 1.780729 0.000000 3.417291 4.385254 2.679117 4.801362 1.023708 2.987966 2.097924 4.397990 3.437636 4.542770 3.064570 2.357376 5.024413 5.043543 3.765020 3.725701 5.491329 4.869812 0.000000 4.142365 4.742483 3.984630 5.538721 1.023357 2.892343 2.108820 4.073124 2.813524 4.104706 2.666191 2.982076 4.395442 4.997246 3.285509 2.580515 4.809960 4.765988 1.716795 0.000000 2.379527 1.000195 3.112173 3.023103 5.360143 3.720745 4.954339 4.485483 6.116169 5.894924 3.482214 5.115104 4.700783 4.257978 7.033760 6.421347 6.706116 6.181931 5.052934 5.605123 0.000000 1.6255883 0.8562399 0.6956873 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= 130 130 130 130 130 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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= 3741 NPrTT= 18387 LenC2= 3575 LenP2D= 12193. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 2.09D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 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= 129 129 129 129 129 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -874.175908602359 -874.366837047168 -0.190928444809 -874.596010200778 -0.229173153610 -873.949334135998 0.646676064780 -874.638570585920 -0.689236449921 -874.705320270239 -0.066749684320 -874.706506118106 -0.001185847867 -874.706684011155 -0.000177893050 -874.706743214099 -0.000059202943 -874.706746438303 -0.000003224204 -874.706770418306 -0.000023980003 -874.706770440851 -0.000000022545 -874.706770472886 -0.000000032036 -874.706770522077 -0.000000049190 -874.706770528723 -0.000000006646 -874.706770529034 -0.000000000311 -874.706770529118 -0.000000000084 -874.706770529128 -0.000000000009 -874.706770529 18 8.730540667434e+02 -3.513842281225e+03 1.039631111784e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=37451702. IVT= 70852 IEndB= 70852 NGot= 402653184 MDV= 366325463 LenX= 366325463 LenY= 366308122 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= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.33822226e-01 8.10044222e-01 -8.62135151e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 8 8 8 7 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.051440008 0.039888071 -0.098313883 -0.008559262 0.017956366 -0.060936666 0.032446118 -0.191172076 0.015069585 0.061741453 0.116863130 0.149922926 0.005311987 0.001231489 0.011108347 -0.071163942 0.020383616 -0.023162103 -0.000043114 -0.017310759 0.005598605 0.010143554 0.015896970 0.000677101 -0.003427457 -0.003307298 0.002904854 -0.009445153 0.008834982 0.001093835 0.009100054 -0.003549353 0.010963773 -0.001180858 0.001414069 -0.008844448 0.001265813 -0.000707961 0.000624758 0.000627866 -0.003588233 -0.002006747 0.001375032 -0.001356685 -0.000034020 0.003155935 -0.002327410 -0.002484098 -0.000112237 0.000307315 -0.000526151 0.001056156 0.000330984 0.000023001 0.004297488 -0.003976279 0.004972961 -0.008786451 0.001394403 -0.011913556 0.023637027 0.002794661 0.005261927 0.191172076 0.040641383 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -874.790532204432 -874.790542853571 -0.000010649138 -874.790542314469 0.000000539102 -874.790542922996 -0.000000608527 -874.790543032232 -0.000000109236 -874.790543037852 -0.000000005620 -874.790543042459 -0.000000004607 -874.790543043207 -0.000000000748 -874.790543043227 -0.000000000020 -874.790543043237 -0.000000000010 -874.790543043 10 8.715243441281e+02 -3.442682743424e+03 1.005569845180e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=37451702. IVT= 70852 IEndB= 70852 NGot= 402653184 MDV= 366325463 LenX= 366325463 LenY= 366308122 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= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 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 -88.307844 -18.802188 -18.784028 -18.782717 -13.986944 -9.969480 -9.959870 -9.923167 -9.913730 -9.913016 -7.898823 -5.918585 -5.917949 -5.915209 -0.996831 -0.917143 -0.895598 -0.832682 -0.770309 -0.697857 -0.651797 -0.616246 -0.542956 -0.531471 -0.484378 -0.476063 -0.458472 -0.447000 -0.417531 -0.414040 -0.390247 -0.374477 -0.367540 -0.350698 -0.331703 -0.321168 -0.317916 -0.304794 -0.285292 -0.275232 -0.259277 -0.256535 -0.245644 -0.193460 -0.122372 -0.068392 -0.013573 0.005342 0.044981 0.060744 0.072537 0.088667 0.103705 0.110222 0.124115 0.131064 0.137810 0.152446 0.165478 0.182802 0.189898 0.196544 0.224049 0.229800 0.244685 0.271903 0.284461 0.294492 0.316361 0.324461 0.353004 0.372361 0.382944 0.392773 0.404599 0.417438 0.439667 0.442827 0.465178 0.474202 0.483372 0.506705 0.530136 0.567939 0.596303 0.613342 0.628438 0.649128 0.679216 0.717403 0.726420 0.756126 0.776398 0.806786 0.826179 0.860401 0.876700 0.913043 0.940889 0.965745 0.973619 0.987109 0.991689 1.025495 1.040432 1.057874 1.094925 1.147293 1.185237 1.210891 1.285510 1.326944 1.373947 1.406851 1.467947 1.614361 5.056895 5.064683 5.074218 7.234911 22.435582 22.571388 22.579496 22.637258 22.653219 31.484352 41.354443 41.400518 41.447529 191.450276 121.098252 29.119532 29.118639 29.118641 22.048714 15.955313 15.960090 15.957415 15.958464 15.957218 18.407038 17.469888 17.474845 17.477238 2.584229 2.770959 2.873828 1.646494 1.580899 1.835383 1.581652 2.376523 1.276084 1.594463 1.714584 1.637521 1.412578 1.377096 1.746006 2.027298 1.239864 1.752337 1.788933 1.594366 1.278924 1.293944 1.328106 1.140164 2.203759 2.301732 2.150966 2.325377 2.456854 1.749961 3.325344 2.854991 2.789596 2.778924 1.448146 1.384174 1.202032 1.274687 1.285894 1.234529 1.306634 1.342782 1.367722 1.521361 1.505835 1.488917 1.292936 1.232421 1.400482 1.546239 1.401264 1.655268 1.506437 1.408782 1.658058 1.387982 1.911400 1.634844 1.603741 1.929189 2.260700 2.817261 2.545690 1.723430 2.483245 2.293733 2.267085 2.536556 2.372076 2.145539 2.482084 2.524055 2.348983 2.447238 2.329460 2.348713 2.725104 2.681671 2.640849 2.863295 2.643582 3.065862 2.928815 2.958368 2.893231 2.798413 3.036284 3.078336 2.969677 2.875697 2.840273 2.630903 2.770486 2.760929 2.864584 2.877464 3.769918 3.861290 4.723632 3.081558 3.366015 4.649114 13.811632 13.871900 13.873494 29.652792 57.421161 57.411435 57.410861 57.373827 57.372187 80.072387 105.861070 105.856066 105.853242 495.210313 8.715243441281D+02 PT1984.300S Thu Nov 2 09:42:21 2017 Mulliken charges: 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 N C C C C C H H H H H H H H H H H 1.203581 -0.618293 -0.548641 -0.535191 -0.526027 -0.505749 -0.133655 -0.425855 -0.451101 -0.420850 0.321639 0.258047 0.244000 0.272977 0.234823 0.228686 0.225821 0.228122 0.303210 0.248159 0.396297 0.00000 -9.96948 -9.95987 -9.92317 -9.91373 -9.91302 -7.89882 -5.91858 -5.91795 -5.91521 -0.99683 -0.91714 -0.89560 -0.83268 -0.77031 -0.69786 -0.65180 -0.61625 -0.54296 -0.53147 -0.48438 -0.47606 -0.45847 -0.44700 -0.41753 -0.41404 -0.39025 -0.37448 -0.36754 -0.35070 -0.33170 -0.32117 -0.31792 -0.30479 -0.28529 -0.27523 -0.25928 -0.25653 -0.24564 -0.19346 -0.12237 -0.06839 -0.01357 0.00534 0.04498 0.06074 0.07254 0.08867 0.10371 0.11022 0.12412 0.13106 0.13781 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-0.20947 0.03559 -0.37895 0.26183 0.18181 0.20417 -0.21169 0.05006 0.00329 -0.00659 0.06174 0.11546 -0.06327 -0.05428 -0.09972 -0.00805 0.00049 -0.01591 0.00310 -0.00428 -0.00644 -0.07000 0.00002 -0.02313 -0.02062 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 N 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 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 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 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 N 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 0.74113 1.22724 0.97885 1.00472 1.17578 0.53356 1.79859 1.79577 1.79444 0.20986 0.20816 0.21006 0.70839 0.69507 0.65619 0.54667 0.26021 0.43484 1.13264 0.85923 0.96236 0.95932 1.02190 1.32172 0.99755 0.31171 0.57841 0.43199 1.13287 0.85889 0.98120 1.01715 1.21385 0.86239 1.18267 0.49777 0.30579 0.46775 1.13288 0.85887 0.98285 1.01517 1.19161 1.00929 1.05417 0.49180 0.37660 0.40136 1.15922 0.83124 0.82737 0.75264 1.11046 0.95891 1.03365 0.38057 0.24355 0.26464 1.17461 0.81374 0.73557 0.75259 0.70254 0.91768 0.91131 0.06829 0.10236 0.23385 1.17440 0.81417 0.73204 0.54646 0.85855 0.80693 0.91155 0.09268 0.01774 0.16569 1.17427 0.81427 0.72337 0.62963 0.88410 0.85950 0.92640 0.12937 0.09335 0.18143 1.17431 0.81421 0.72603 0.62073 0.87238 0.85531 0.92602 0.12936 0.08212 0.24143 1.17430 0.81430 0.72395 0.62289 0.86697 0.87592 0.91158 0.13560 0.12141 0.17590 0.50686 0.16142 0.51370 0.21705 0.51228 0.25020 0.50495 0.21845 0.51285 0.23357 0.51235 0.28916 0.51443 0.25720 0.51336 0.26292 0.49364 0.19876 0.50105 0.23622 0.47502 0.14790 Mulliken charges: 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 N C C C C C H H H H H H H H H H H 1.020443 -0.576838 -0.520325 -0.514598 -0.562241 -0.412530 -0.120200 -0.415693 -0.441900 -0.422808 0.331715 0.269255 0.237523 0.276606 0.253586 0.198494 0.228375 0.223726 0.307604 0.262730 0.377077 0.00000 -1.08668438e+00 3.88499810e-01 -1.06457384e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.7621 0.9875 -2.7059 3.9907 -65.9543 -72.5814 -69.5353 -2.4708 -3.6526 1.6388 3.4027 -3.2244 -0.1783 -2.4708 -3.6526 1.6388 6.5184 1.2104 17.1449 -15.2051 11.1262 -17.6590 -21.7157 -6.9001 -6.5371 -5.4095 -1163.7203 -629.1636 -290.6799 4.8673 -54.4391 -16.1397 7.4574 31.1609 -4.7188 -374.1628 -265.8819 -147.7087 -5.4922 11.4029 4.7380 0 -874.790543 3.944E-9 2.294E-5 2.5298407,-2.3972715,-0.1325693,-1.8369797,-2.7156461,1.2183988 C01 [X(C5H11N1O3S1)] -1.0866844 0.3884998 -1.0645738 @ 0.000085934 0.000059009 -0.000047897 -0.000033306 -0.000018349 0.000075901 0.000006267 -0.000022829 0.000017278 -0.000009422 -0.000024232 -0.000037987 0.000010125 -0.000007979 0.000002392 -0.000069607 0.000005432 -0.000027480 0.000012044 0.000013022 0.000007248 0.000007143 0.000000464 -0.000019578 -0.000013531 -0.000010573 0.000006037 0.000008289 0.000007897 -0.000009754 0.000003970 -0.000011812 0.000004150 -0.000002170 0.000008282 0.000009372 0.000001253 -0.000010577 -0.000007779 0.000000740 0.000001934 -0.000009011 0.000002591 0.000011067 0.000008813 0.000001214 -0.000002306 0.000006218 0.000000978 0.000002358 -0.000008209 0.000004725 0.000010986 -0.000005738 -0.000006643 0.000002351 0.000022087 -0.000007720 -0.000003220 0.000025804 -0.000002873 -0.000010924 -0.000011866 154.12339999999995 AuxInfo=1/0/N:10,9,8,7,6,5,2,3,4,1/E:(8,9)/CRV:8.1,9.1/rA:21SOO1O1NCCCCCHHHHHHHHHHH/rB:s1;s1;s1;;s1;s5s6;s6;s7;s8s9;s6;s7;s8;s8;s9;s9;s10;s10;s5;s5;s2;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000194867 EM64L-G09RevD.01 2-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C5H11NO3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 154.12339999999995 0 1 AuxInfo=1/0/N:10,9,8,7,6,5,2,3,4,1/E:(8,9)/CRV:8.1,9.1/rA:21SOO1O1NCCCCCHHHHHHHHHHH/rB:s1;s1;s1;;s1;s5s6;s6;s7;s8s9;s6;s7;s8;s8;s9;s9;s10;s10;s5;s5;s2;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14308.inp" -scrdir="/scratch/" chk=000194867-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 000194867 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 32 16 16 16 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000173 0.000054 0.091424 0.026703 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.534976e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 690.7980198265 130 296 130 44 44 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 21 21 21 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 0 154.12339999999995 AuxInfo=1/0/N:10,9,8,7,6,5,2,3,4,1/E:(8,9)/CRV:8.1,9.1/rA:21SOO1O1NCCCCCHHHHHHHHHHH/rB:s1;s1;s1;;s1;s5s6;s6;s7;s8s9;s6;s7;s8;s8;s9;s9;s10;s10;s5;s5;s2;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 1.873607 0.000000 1.622906 2.852606 0.000000 1.621398 2.854680 2.783284 0.000000 3.590151 4.558233 3.286197 4.894722 0.000000 1.956388 2.810618 2.944997 2.985842 2.581297 0.000000 2.868071 4.116407 3.122742 3.865749 1.451768 1.573113 0.000000 2.901496 3.637124 4.211317 3.182000 3.823114 1.539954 2.535561 0.000000 4.093096 5.212584 4.625874 4.771033 2.531944 2.405301 1.554277 2.465268 0.000000 3.961504 5.045905 4.937140 4.162034 3.780614 2.452979 2.446874 1.563292 1.548353 0.000000 2.395941 2.493246 3.249634 3.676841 2.709445 1.102753 2.240898 2.248283 3.038851 3.277431 0.000000 2.800406 4.419963 2.830850 3.505684 2.076655 2.192862 1.107021 2.978890 2.164579 2.758812 3.066324 0.000000 3.604024 3.817294 4.974973 3.966782 4.390401 2.172317 3.298530 1.103722 3.044372 2.220765 2.384576 3.946849 0.000000 2.794219 3.584182 4.267328 2.508150 4.620971 2.208581 3.279850 1.105004 3.370498 2.227395 2.968329 3.415643 1.777907 0.000000 4.876091 6.169448 5.180960 5.459811 2.899984 3.388054 2.200047 3.447112 1.102040 2.233928 4.062595 2.439218 4.083032 4.229474 0.000000 4.669179 5.455077 5.226418 5.520520 2.722621 2.783887 2.192330 2.868911 1.108946 2.201034 3.036961 3.079119 3.063182 3.924596 1.785739 0.000000 4.948315 5.838680 6.006801 5.064906 4.645318 3.359713 3.428141 2.223066 2.223088 1.102925 4.009292 3.825541 2.421920 2.823633 2.739964 2.487576 0.000000 4.081049 5.441971 4.968964 3.946569 4.234886 3.016367 2.840245 2.202901 2.186608 1.105785 4.013390 2.704044 3.064613 2.397989 2.476958 3.096167 1.780730 0.000000 3.417291 4.385254 2.679117 4.801362 1.023708 2.987966 2.097923 4.397990 3.437635 4.542769 3.064570 2.357376 5.024414 5.043543 3.765020 3.725700 5.491329 4.869813 0.000000 4.142365 4.742483 3.984630 5.538721 1.023357 2.892343 2.108820 4.073124 2.813524 4.104706 2.666192 2.982076 4.395443 4.997246 3.285509 2.580516 4.809961 4.765989 1.716794 0.000000 2.379526 1.000195 3.112172 3.023103 5.360143 3.720745 4.954339 4.485483 6.116169 5.894924 3.482213 5.115105 4.700783 4.257979 7.033760 6.421346 6.706116 6.181932 5.052934 5.605123 0.000000 C5H11NO3S 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 0 154.12339999999995 AuxInfo=1/0/N:10,9,8,7,6,5,2,3,4,1/E:(8,9)/CRV:8.1,9.1/rA:21SOO1O1NCCCCCHHHHHHHHHHH/rB:s1;s1;s1;;s1;s5s6;s6;s7;s8s9;s6;s7;s8;s8;s9;s9;s10;s10;s5;s5;s2;/rC:;;;;;;;;;;;;;;;;;;;;; 1.6255884 0.8562399 0.6956872 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= 3741 NPrTT= 18387 LenC2= 3575 LenP2D= 12193. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 2.09D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 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= 129 129 129 129 129 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -874.208417275634 -874.351928843116 -0.143511567481 -874.158045724022 0.193883119094 -873.798173917306 0.359871806715 -873.798309045774 -0.000135128467 -872.294712933937 1.503596111837 -873.648632294816 -1.353919360879 -873.712390573042 -0.063758278226 -874.760932124480 -1.048541551438 -874.664735376875 0.096196747605 -874.728494681059 -0.063759304183 -874.783572072184 -0.055077391125 -874.790256378325 -0.006684306141 -874.790523508036 -0.000267129711 -874.790535939863 -0.000012431827 -874.790536174014 -0.000000234151 -874.790536237636 -0.000000063622 -874.790536242148 -0.000000004512 -874.790536242421 -0.000000000274 -874.790536242487 -0.000000000066 -874.790536242487 0.000000000000 -874.790536242 21 8.715242974813e+02 -3.442682728377e+03 1.005569874826e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=37451918. IVT= 71068 IEndB= 71068 NGot= 402653184 MDV= 366325247 LenX= 366325247 LenY= 366307906 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= 8515 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 402652840 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=37387104. 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= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 5.73D-15 1.52D-09 XBig12= 2.21D+02 9.40D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 5.73D-15 1.52D-09 XBig12= 2.67D+02 4.03D+00. 63 vectors produced by pass 2 Test12= 5.73D-15 1.52D-09 XBig12= 6.55D-01 1.40D-01. 63 vectors produced by pass 3 Test12= 5.73D-15 1.52D-09 XBig12= 5.17D-04 2.50D-03. 39 vectors produced by pass 4 Test12= 5.73D-15 1.52D-09 XBig12= 5.90D-08 3.24D-05. 5 vectors produced by pass 5 Test12= 5.73D-15 1.52D-09 XBig12= 3.08D-12 2.58D-07. 1 vectors produced by pass 6 Test12= 5.73D-15 1.52D-09 XBig12= 5.53D-16 4.20D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 297 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 97.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 113.958 -2.885 96.700 0.628 0.249 80.955 188.461 -13.752 224.663 -2.679 2.829 193.295 (Enter /mnt/data/applications/G09/g09/l716.exe) PT616.300S Thu Nov 2 09:45:01 2017 -88.30785 -18.80219 -18.78403 -18.78272 -13.98695 -9.96949 -9.95987 -9.92317 -9.91372 -9.91301 -7.89882 -5.91859 -5.91795 -5.91521 -0.99683 -0.91714 -0.89560 -0.83268 -0.77031 -0.69785 -0.65180 -0.61625 -0.54295 -0.53147 -0.48438 -0.47606 -0.45847 -0.44700 -0.41753 -0.41404 -0.39025 -0.37448 -0.36754 -0.35070 -0.33170 -0.32117 -0.31791 -0.30479 -0.28529 -0.27523 -0.25928 -0.25653 -0.24565 -0.19346 -0.12237 -0.06839 -0.01357 0.00533 0.04498 0.06074 0.07253 0.08867 0.10371 0.11022 0.12411 0.13106 0.13781 0.15245 0.16548 0.18280 0.18990 0.19655 0.22405 0.22980 0.24468 0.27191 0.28447 0.29449 0.31635 0.32443 0.35300 0.37236 0.38297 0.39277 0.40460 0.41743 0.43968 0.44283 0.46518 0.47420 0.48338 0.50671 0.53014 0.56794 0.59630 0.61334 0.62843 0.64913 0.67923 0.71739 0.72641 0.75614 0.77639 0.80678 0.82616 0.86039 0.87671 0.91305 0.94089 0.96575 0.97362 0.98711 0.99169 1.02549 1.04044 1.05787 1.09492 1.14729 1.18524 1.21089 1.28552 1.32694 1.37394 1.40685 1.46794 1.61435 5.05691 5.06470 5.07420 7.23490 22.43558 22.57139 22.57950 22.63726 22.65322 31.48435 41.35444 41.40052 41.44753 191.45027 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 S O O O N C C C C C H H H H H H H H H H H 1.020408 -0.576811 -0.520332 -0.514579 -0.562224 -0.412589 -0.120308 -0.415817 -0.441813 -0.422613 0.331750 0.269275 0.237561 0.276634 0.253562 0.198447 0.228341 0.223673 0.307619 0.262739 0.377078 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 S O O O N C C C C C 1.020408 -0.199732 -0.520332 -0.514579 0.008133 -0.080840 0.148967 0.098377 0.010197 0.029401 0.00000 -1.04259145e+00 -3.09023864e-01 1.13243680e+00 1.13958151e+02 -2.88470555e+00 9.66999927e+01 6.28050079e-01 2.49223079e-01 8.09551437e+01 -0.0027 -0.0015 0.0015 4.8051 11.3219 15.6416 25.6682 51.1975 126.5120 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 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