Gaussian 09 GINC-KIMIK2026 CBGUSER 000083327 EM64L-G09RevD.01 15-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 152.17199999999997 0 1 AuxInfo=1/0/N:4,5,11,9,10,7,8,3,2,6,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3/rA:25SCCCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1s2;s2;s2;s1;s6;s6;s7;s8;s9s10;s2;s3;s3;s4;s4;s4;s5;s5;s5;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1202.inp" -scrdir="/scratch/" chk=000083327.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000083327 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 32 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 2 2 2 2 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 3 6 3 4 5 12 13 14 15 16 17 18 19 20 7 8 9 21 10 22 11 23 11 24 25 1.82 1.7656 1.5382 1.5301 1.5302 1.0991 1.0962 1.0964 1.0954 1.0956 1.0939 1.095 1.0951 1.095 1.4034 1.4033 1.3948 1.0878 1.3948 1.0878 1.3949 1.086 1.3949 1.086 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 3 4 4 5 1 1 1 2 2 13 2 2 2 15 15 16 2 2 2 18 18 19 1 1 7 6 6 9 6 6 10 7 7 11 8 8 11 9 9 10 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 6 4 5 12 5 12 12 2 13 14 13 14 14 15 16 17 16 17 17 18 19 20 19 20 20 7 8 8 9 21 21 10 22 22 11 23 23 11 24 24 10 25 25 99.7095 112.7496 112.7542 107.3452 110.5677 106.8592 106.1084 115.3411 107.8204 108.2348 108.886 109.1369 107.1173 110.9823 110.6747 111.9963 107.8048 108.2303 106.9667 110.9756 111.0115 110.7099 108.1446 108.0466 107.8273 120.5853 120.6083 118.8064 120.5986 120.6214 118.78 120.5967 120.6246 118.7787 120.0 120.0139 119.986 120.0074 120.0129 119.9797 119.9909 120.0013 120.0077 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 3 3 4 4 4 5 5 5 12 12 12 3 3 3 5 5 5 12 12 12 3 3 3 4 4 4 12 12 12 1 1 8 8 1 1 7 7 6 6 21 21 6 6 22 22 7 7 23 23 8 8 24 24 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 3 3 3 6 6 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 2 13 14 7 8 1 13 14 1 13 14 1 13 14 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 9 21 9 21 10 22 10 22 11 23 11 23 11 24 11 24 10 25 10 25 9 25 9 25 179.9931 58.0935 -57.4639 90.0016 -90.0218 58.5316 179.8569 -63.5287 -175.3841 -54.0588 62.5556 -58.8838 62.4415 179.0559 58.3035 177.9572 -62.7795 -68.9474 50.7063 169.9697 176.0054 -64.341 54.9224 -63.6895 176.0107 56.2866 63.5588 -56.741 -176.4651 179.0765 58.7767 -60.9474 179.9697 -0.059 -0.0073 179.964 -179.9658 0.0468 0.0113 -179.9761 0.0037 179.9924 -179.9681 0.0206 -0.0116 -179.9946 179.9761 -0.007 -0.0038 179.9922 -179.9926 0.0035 0.0078 -179.9883 179.9908 -0.0053 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 134 150 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 25 25 25 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= 4851 NPrTT= 23708 LenC2= 4507 LenP2D= 14966. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 1.03D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00111 0.00214 0.00243 0.00323 0.00350 0.01863 0.01995 0.02088 0.02131 0.02149 0.02152 0.02156 0.02192 0.02274 0.03619 0.04546 0.04752 0.04936 0.05065 0.05403 0.05463 0.05588 0.05612 0.10552 0.13031 0.14362 0.14709 0.15668 0.15883 0.15957 0.15979 0.15999 0.16014 0.16036 0.16066 0.16131 0.16324 0.16501 0.17347 0.19292 0.21262 0.21948 0.22097 0.23201 0.24992 0.25604 0.28583 0.29462 0.30047 0.33665 0.34112 0.34148 0.34195 0.34210 0.34286 0.34365 0.34413 0.34853 0.35069 0.35249 0.35276 0.35299 0.35831 0.41785 0.42043 0.45403 0.45906 0.46415 0.50338 RFO step: Lambda=-4.79850347D-09. 1 2 0.00032506 0.00000009 0.00000005 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 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 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 3.61630 3.49169 2.91560 2.92334 2.92894 2.09691 2.08589 2.08710 2.09232 2.08909 2.08735 2.09192 2.08911 2.08987 2.67397 2.67581 2.67417 2.06894 2.67148 2.07041 2.67224 2.07072 2.67440 2.07084 2.07071 1.73462 1.95612 1.90532 1.88325 1.93450 1.89471 1.88801 1.93099 1.86537 1.87643 1.93951 1.94252 1.90630 1.92819 1.93183 1.94867 1.88413 1.88156 1.88731 1.93442 1.92866 1.94753 1.88045 1.88572 1.88479 2.08517 2.10248 2.09495 2.09227 2.08502 2.10589 2.09278 2.08920 2.10107 2.09786 2.08840 2.09691 2.09763 2.08901 2.09646 2.09076 2.09656 2.09586 3.01785 0.90402 -1.14085 1.92382 -1.25466 1.12571 -3.08817 -0.95939 -3.00744 -0.93813 1.19065 -0.95943 1.10988 -3.04453 1.06079 -3.13641 -1.03294 -1.07271 1.01327 3.11674 3.13919 -1.05801 1.04546 -1.06864 3.13119 1.03381 1.09421 -0.98915 -3.08652 -3.11365 1.08618 -1.01119 3.10723 -0.03592 0.00236 -3.14079 -3.11839 0.00557 -0.01389 3.11008 0.00913 -3.13756 -3.13089 0.00560 0.01400 -3.14104 -3.10985 0.01830 -0.00904 3.13786 3.13768 0.00139 -0.00255 3.13374 -3.13064 0.00565 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 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 0.00001 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 -0.00001 -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 0.00000 0.00000 0.00000 -0.00003 -0.00004 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 0.00001 0.00002 -0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00004 -0.00002 -0.00002 0.00001 -0.00001 0.00003 -0.00001 0.00001 -0.00001 -0.00001 -0.00002 0.00003 -0.00003 0.00001 0.00000 -0.00001 0.00000 -0.00004 0.00004 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00017 -0.00018 -0.00018 0.00085 0.00088 -0.00022 -0.00018 -0.00020 -0.00019 -0.00015 -0.00017 -0.00020 -0.00016 -0.00018 -0.00003 -0.00003 -0.00005 -0.00007 -0.00007 -0.00009 -0.00005 -0.00005 -0.00007 -0.00001 -0.00001 0.00001 0.00002 0.00003 0.00004 0.00000 0.00000 0.00002 -0.00004 -0.00009 -0.00007 -0.00012 0.00000 -0.00004 0.00003 -0.00001 0.00006 0.00002 0.00010 0.00007 0.00003 0.00000 0.00007 0.00004 0.00000 -0.00004 0.00004 0.00000 -0.00004 0.00000 -0.00001 0.00003 0.00001 -0.00010 0.00002 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 0.00002 0.00002 -0.00001 0.00002 0.00000 0.00002 0.00002 0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00002 -0.00002 0.00005 -0.00007 0.00003 0.00005 -0.00002 -0.00003 -0.00001 0.00004 0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00005 0.00000 -0.00005 0.00003 -0.00003 0.00001 0.00004 -0.00003 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 -0.00006 -0.00008 -0.00005 -0.00033 -0.00041 -0.00024 -0.00026 -0.00023 -0.00036 -0.00038 -0.00035 -0.00029 -0.00031 -0.00028 -0.00037 -0.00036 -0.00037 -0.00028 -0.00026 -0.00028 -0.00031 -0.00030 -0.00031 -0.00007 -0.00007 -0.00007 -0.00016 -0.00016 -0.00016 -0.00014 -0.00014 -0.00014 0.00000 -0.00003 0.00007 0.00004 0.00002 -0.00004 -0.00005 -0.00011 -0.00004 -0.00005 -0.00001 -0.00002 0.00000 -0.00002 0.00005 0.00003 -0.00001 0.00003 -0.00001 0.00004 0.00004 -0.00001 0.00006 0.00001 -0.00002 -0.00014 0.00001 0.00000 0.00000 0.00003 0.00002 0.00002 0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 0.00002 0.00003 -0.00001 0.00002 0.00000 0.00002 0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00004 -0.00006 0.00001 0.00004 -0.00002 0.00001 -0.00003 0.00002 0.00003 -0.00002 0.00004 -0.00002 0.00001 0.00000 -0.00001 -0.00002 0.00004 -0.00004 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00004 -0.00005 0.00003 -0.00002 0.00000 0.00004 0.00000 -0.00004 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00023 -0.00026 -0.00022 0.00052 0.00047 -0.00046 -0.00045 -0.00043 -0.00055 -0.00053 -0.00052 -0.00049 -0.00047 -0.00046 -0.00040 -0.00039 -0.00042 -0.00034 -0.00033 -0.00036 -0.00036 -0.00035 -0.00038 -0.00007 -0.00008 -0.00006 -0.00013 -0.00014 -0.00012 -0.00014 -0.00014 -0.00012 -0.00004 -0.00012 0.00000 -0.00008 0.00002 -0.00007 -0.00002 -0.00012 0.00001 -0.00003 0.00010 0.00006 0.00002 -0.00003 0.00012 0.00007 -0.00001 0.00000 0.00003 0.00004 -0.00001 -0.00001 0.00004 0.00004 3.61628 3.49155 2.91561 2.92335 2.92895 2.09694 2.08591 2.08712 2.09233 2.08912 2.08736 2.09193 2.08913 2.08988 2.67399 2.67584 2.67416 2.06896 2.67148 2.07043 2.67227 2.07073 2.67441 2.07086 2.07071 1.73462 1.95610 1.90531 1.88329 1.93444 1.89472 1.88805 1.93097 1.86538 1.87640 1.93954 1.94256 1.90628 1.92823 1.93181 1.94867 1.88413 1.88155 1.88730 1.93446 1.92862 1.94753 1.88045 1.88571 1.88480 2.08518 2.10252 2.09490 2.09230 2.08500 2.10589 2.09282 2.08920 2.10103 2.09786 2.08840 2.09691 2.09762 2.08900 2.09648 2.09075 2.09656 2.09586 3.01762 0.90376 -1.14108 1.92433 -1.25419 1.12525 -3.08862 -0.95982 -3.00799 -0.93867 1.19013 -0.95991 1.10941 -3.04498 1.06039 -3.13680 -1.03336 -1.07306 1.01294 3.11638 3.13883 -1.05835 1.04508 -1.06872 3.13111 1.03375 1.09408 -0.98928 -3.08664 -3.11378 1.08604 -1.01131 3.10719 -0.03604 0.00236 -3.14087 -3.11837 0.00550 -0.01391 3.10996 0.00914 -3.13759 -3.13080 0.00566 0.01402 -3.14106 -3.10973 0.01837 -0.00905 3.13786 3.13771 0.00143 -0.00256 3.13372 -3.13060 0.00568 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000025 0.000004 0.001152 0.000325 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.934320e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 2 2 2 2 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 3 6 3 4 5 12 13 14 15 16 17 18 19 20 7 8 9 21 10 22 11 23 11 24 25 1.9137 1.8477 1.5429 1.547 1.5499 1.1096 1.1038 1.1044 1.1072 1.1055 1.1046 1.107 1.1055 1.1059 1.415 1.416 1.4151 1.0948 1.4137 1.0956 1.4141 1.0958 1.4152 1.0958 1.0958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 3 3 3 3 4 4 5 1 1 1 2 2 13 2 2 2 15 15 16 2 2 2 18 18 19 1 1 7 6 6 9 6 6 10 7 7 11 8 8 11 9 9 10 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 6 4 5 12 5 12 12 2 13 14 13 14 14 15 16 17 16 17 17 18 19 20 19 20 20 7 8 8 9 21 21 10 22 22 11 23 23 11 24 24 10 25 25 99.3862 112.0772 109.1667 107.9023 110.8386 108.5588 108.1748 110.6374 106.8779 107.5117 111.1258 111.2984 109.2231 110.4773 110.6854 111.6504 107.9529 107.8057 108.1351 110.834 110.5043 111.5853 107.7417 108.0437 107.9908 119.4714 120.463 120.0318 119.8785 119.4628 120.6586 119.9073 119.7024 120.3825 120.1985 119.6567 120.1441 120.1854 119.6917 120.1185 119.7917 120.1239 120.0838 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 6 3 3 4 4 4 5 5 5 12 12 12 3 3 3 5 5 5 12 12 12 3 3 3 4 4 4 12 12 12 1 1 8 8 1 1 7 7 6 6 21 21 6 6 22 22 7 7 23 23 8 8 24 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 3 3 3 6 6 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 2 13 14 7 8 1 13 14 1 13 14 1 13 14 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 9 21 9 21 10 22 10 22 11 23 11 23 11 24 11 24 10 25 10 25 9 25 9 172.91 51.7966 -65.3662 110.2265 -71.8866 64.4984 -176.9393 -54.9691 -172.3134 -53.7511 68.2191 -54.9711 63.5913 -174.4385 60.7789 -179.703 -59.183 -61.4618 58.0563 178.5763 179.8626 -60.6193 59.9007 -61.2287 179.4038 59.233 62.6936 -56.6739 -176.8447 -178.3988 62.2337 -57.9371 178.0311 -2.0578 0.135 -179.954 -178.6708 0.3193 -0.7958 178.1943 0.5231 -179.769 -179.3869 0.321 0.802 -179.9682 -178.1811 1.0487 -0.5177 179.7862 179.7759 0.0798 -0.1462 179.55 -179.3727 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 152.17199999999997 AuxInfo=1/0/N:4,5,11,9,10,7,8,3,2,6,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3/rA:25SCCCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1s2;s2;s2;s1;s6;s6;s7;s8;s9s10;s2;s3;s3;s4;s4;s4;s5;s5;s5;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.841595 0.000000 1.819956 1.538199 0.000000 3.276416 1.530146 2.554947 0.000000 4.217367 1.530224 2.555080 2.515573 0.000000 1.765572 4.184074 2.741047 4.783330 5.281316 0.000000 2.758295 4.954980 3.527429 5.302371 5.956916 1.403378 0.000000 2.758523 4.955373 3.527863 5.825301 5.911136 1.403280 2.415887 0.000000 4.058572 6.197347 4.707985 6.641740 7.062212 2.430613 1.394847 2.789705 0.000000 4.058659 6.197636 4.708280 7.066210 7.023634 2.430471 2.789596 1.394808 2.415927 0.000000 4.572231 6.733337 5.198908 7.417716 7.536533 2.806659 2.416015 2.416025 1.394926 1.394874 0.000000 3.002940 1.099080 2.140576 2.127160 2.117269 4.480979 5.473020 5.061411 6.715413 6.384372 7.106419 0.000000 2.394791 2.158547 1.096210 3.488282 2.742912 2.866371 3.819755 3.211367 4.791151 4.321717 4.999914 2.470024 0.000000 2.400663 2.161938 1.096424 2.820986 2.813266 2.866918 3.212725 3.816613 4.320336 4.786453 4.996049 3.049364 1.763898 0.000000 3.606246 2.177506 2.805354 1.095374 2.845574 4.853663 5.086990 6.019853 6.373138 7.139876 7.291692 3.053088 3.801610 2.629324 0.000000 4.284939 2.173834 3.504070 1.095633 2.695941 5.846202 6.397931 6.832487 7.735149 8.098240 8.494612 2.494366 4.314380 3.803160 1.770366 0.000000 2.906742 2.189017 2.854713 1.093894 3.475759 4.548306 5.093981 5.638097 6.482128 6.917869 7.278317 2.451582 3.840551 3.247145 1.773738 1.759688 0.000000 4.577504 2.177245 2.847447 2.800689 1.095047 5.438305 5.870616 6.174682 6.905174 7.165478 7.491501 3.046271 3.130472 2.665505 2.692916 3.054345 3.838786 0.000000 5.012414 2.177731 3.505671 2.746783 1.095097 6.243472 6.946629 6.883528 8.099940 8.045881 8.593644 2.450328 3.738979 3.823955 3.198033 2.469027 3.715680 1.773486 0.000000 4.483453 2.173902 2.785787 3.472452 1.095041 5.334009 6.123574 5.712029 7.106482 6.755082 7.387115 2.460249 2.521210 3.145309 3.847434 3.706623 4.323311 1.772342 1.769916 0.000000 2.914898 4.854125 3.606409 4.901733 5.874445 2.169806 1.087827 3.409783 2.142433 3.877247 3.393484 5.494946 4.165668 3.119002 4.524245 5.981887 4.671897 5.680521 6.804179 6.224984 0.000000 2.915370 4.855026 3.607345 5.868616 5.791319 2.169716 3.409780 1.087786 3.877313 2.142351 3.393421 4.736834 3.114501 4.162329 6.245784 6.787665 5.681244 6.230914 6.688655 5.480638 4.322754 0.000000 4.912486 6.928897 5.491686 7.230914 7.739380 3.413340 2.154192 3.875736 1.086031 3.400031 2.153967 7.542559 5.664450 4.946773 6.821447 8.316419 7.086026 7.457249 8.770083 7.853016 2.461857 4.963328 0.000000 4.912653 6.929393 5.492165 7.914241 7.676719 3.413177 3.875608 2.154131 3.399979 1.086012 2.153837 7.012717 4.947523 5.658643 8.059758 8.910003 7.784410 7.881939 8.681164 7.280607 4.963242 2.461752 4.296732 0.000000 5.658355 7.767603 6.229640 8.466916 8.497831 3.892783 3.400276 3.400306 2.154208 2.154229 1.086125 8.154855 5.976747 5.972158 8.297905 9.543782 8.348427 8.403758 9.569324 8.300834 4.286981 4.286934 2.480797 2.480735 0.000000 2.3163935 0.4222457 0.4123285 -9.90697 -9.90642 -9.90631 -9.90396 -9.88093 -9.87306 -7.67106 -5.69441 -5.68913 -5.67925 -0.79471 -0.75056 -0.71487 -0.68421 -0.65816 -0.61514 -0.58893 -0.55185 -0.52925 -0.50041 -0.46561 -0.41997 -0.41188 -0.40842 -0.39304 -0.38709 -0.37971 -0.35989 -0.34328 -0.34158 -0.33427 -0.31443 -0.30738 -0.29968 -0.29272 -0.28191 -0.26872 -0.23317 -0.22537 -0.18428 -0.04652 -0.03875 0.03916 0.05716 0.08998 0.10820 0.11487 0.12164 0.12689 0.13005 0.13469 0.13781 0.14705 0.15884 0.16266 0.16644 0.17411 0.18502 0.19455 0.19880 0.20831 0.22157 0.22934 0.23925 0.26268 0.26804 0.27168 0.28163 0.28532 0.29551 0.31024 0.32447 0.33040 0.33474 0.34207 0.35767 0.35973 0.36416 0.36802 0.37194 0.38173 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2.449415 2.829070 1.413685 2.447691 0.000000 4.678627 6.879511 5.363196 7.608836 7.695408 2.831322 2.452608 2.452201 1.414091 1.415234 0.000000 2.949059 1.109640 2.159696 2.171889 2.169445 4.481679 5.625346 4.899899 6.863531 6.280137 7.143732 0.000000 2.471241 2.196914 1.103804 3.524785 2.724195 2.913050 4.069146 3.010339 5.018116 4.199861 5.072566 2.532699 0.000000 2.480692 2.199575 1.104446 2.792560 2.846216 3.053013 3.679382 3.790512 4.772836 4.850950 5.270178 3.091684 1.800264 0.000000 3.735408 2.194861 2.827247 1.107206 2.813736 5.099690 5.582368 6.075532 6.870687 7.270301 7.619451 3.097940 3.823887 2.605752 0.000000 4.270860 2.196231 3.522539 1.105501 2.788717 5.952550 6.695672 6.781910 8.048367 8.115586 8.678127 2.521060 4.369141 3.816596 1.789583 0.000000 2.854134 2.207727 2.831495 1.104580 3.522076 4.580505 5.192089 5.613390 6.592068 6.925383 7.347134 2.530355 3.858474 3.128269 1.787166 1.789524 0.000000 4.609491 2.201862 2.783221 2.829861 1.106997 5.546070 6.329884 5.979176 7.371118 7.063616 7.696553 3.099297 3.065508 2.660564 2.642232 3.173779 3.848799 0.000000 5.038792 2.196547 3.490808 2.775795 1.105512 6.338210 7.319780 6.712958 8.476074 7.951677 8.756414 2.525852 3.752865 3.849841 3.135797 2.556730 3.794977 1.787022 0.000000 4.517321 2.210543 2.777786 3.521691 1.105910 5.403057 6.493590 5.471157 7.472963 6.597447 7.518502 2.514215 2.519851 3.230463 3.842133 3.797993 4.385658 1.790776 1.788974 0.000000 2.936971 5.273355 4.029191 5.318789 6.433889 2.173678 1.094838 3.440317 2.186611 3.923859 3.448215 5.726442 4.510049 3.725452 5.190426 6.390493 4.797705 6.356812 7.345867 6.766119 0.000000 2.965718 4.531802 3.339336 5.684415 5.320860 2.177784 3.442367 1.095612 3.923956 2.183025 3.446780 4.402565 2.684293 3.939036 6.108184 6.562012 5.582721 5.748558 6.255968 4.935513 4.340603 0.000000 5.002797 7.328509 5.876012 7.637909 8.277747 3.440360 2.176649 3.924392 1.095780 3.442339 2.180978 7.767263 5.977204 5.507776 7.447707 8.735726 7.234588 8.113950 9.300963 8.377876 2.515614 5.019661 0.000000 5.016813 6.795857 5.406495 7.882660 7.418823 3.440724 3.924896 2.175798 3.442027 1.095844 2.181785 6.835743 4.727820 5.631171 8.096676 8.847737 7.769701 7.616528 8.441268 6.953320 5.019677 2.510690 4.350153 0.000000 5.774340 7.930289 6.404410 8.676005 8.677300 3.927092 3.445659 3.444818 2.180753 2.181352 1.095770 8.204500 6.058878 6.262901 8.646839 9.749330 8.429526 8.635244 9.752379 8.450648 4.355250 4.352477 2.514301 2.514395 0.000000 2.3069677 0.4141067 0.3853922 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= 142 142 142 142 142 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 4851 NPrTT= 23708 LenC2= 4488 LenP2D= 14814. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 1.16D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 143 143 143 143 143 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -786.629234663173 -786.707413442420 -0.078178779246 -786.876409606736 -0.168996164316 -786.874344878305 0.002064728431 -786.882086435906 -0.007741557601 -786.883501094326 -0.001414658420 -786.883516911050 -0.000015816724 -786.883519991588 -0.000003080538 -786.883465482338 0.000054509250 -786.883465637692 -0.000000155354 -786.883465597197 0.000000040495 -786.883465696066 -0.000000098869 -786.883465699753 -0.000000003687 -786.883465699825 -0.000000000072 -786.883465699835 -0.000000000010 -786.883465700 15 7.843144939763e+02 -3.171088840384e+03 9.384025413871e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255034. IVT= 84300 IEndB= 84300 NGot= 939524096 MDV= 881857251 LenX= 881857251 LenY= 881835494 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.92615103e-02 3.13858039e-01 6.64970056e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.020112311 -0.016013127 -0.039359164 -0.001381907 -0.001637996 -0.014503851 -0.015027080 0.012573005 0.028163730 -0.000943483 -0.003167196 -0.001074344 0.006586967 0.001995340 0.004198247 0.017969715 0.003348088 0.009912966 -0.006195749 -0.009531393 0.001517264 -0.005133019 0.008146700 -0.006308564 0.005067611 -0.006446614 0.005258616 0.005952715 0.007685403 -0.000933062 0.012243335 0.001514616 0.005283117 0.000168692 0.004361110 -0.007479680 0.002104558 0.006237074 0.001440663 0.001577448 -0.004014413 0.005902366 0.001687608 -0.005096935 0.005432515 -0.006772982 0.000619710 0.000026617 0.004388727 -0.003390859 -0.004920900 0.000155775 -0.003491238 0.007184898 -0.005686373 -0.000656452 -0.001998170 0.001657552 0.007107432 0.002522348 -0.005115459 -0.003623078 -0.001183137 -0.004782193 0.002145374 -0.003690020 0.002301758 -0.005132631 0.003372154 0.002992987 0.005714975 -0.001345454 0.006295109 0.000753105 0.002580849 0.039359164 0.008528152 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -786.893294361954 -786.893335834633 -0.000041472680 -786.893335966720 -0.000000132087 -786.893336025694 -0.000000058974 -786.893336044126 -0.000000018432 -786.893336044616 -0.000000000490 -786.893336044673 -0.000000000057 -786.893336044687 -0.000000000013 -786.893336044689 -0.000000000002 -786.893336045 9 7.836128279752e+02 -3.147813262341e+03 9.272149183343e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255034. IVT= 84300 IEndB= 84300 NGot= 939524096 MDV= 881857251 LenX= 881857251 LenY= 881835494 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.071150 -9.934427 -9.919082 -9.911845 -9.911516 -9.911337 -9.910896 -9.910501 -9.909693 -9.886274 -9.879616 -7.672190 -5.695650 -5.691004 -5.680796 -0.782925 -0.740117 -0.702099 -0.678774 -0.648884 -0.613608 -0.583474 -0.548942 -0.525472 -0.500884 -0.460974 -0.417270 -0.407569 -0.403455 -0.390404 -0.382970 -0.377732 -0.355902 -0.342148 -0.335746 -0.332937 -0.313140 -0.307094 -0.297384 -0.288535 -0.285687 -0.271133 -0.230277 -0.226328 -0.185153 -0.047771 -0.041938 0.017215 0.032268 0.086514 0.102265 0.106542 0.115581 0.122479 0.124076 0.130644 0.133469 0.142865 0.153692 0.158204 0.162197 0.174028 0.180123 0.193185 0.194264 0.204875 0.215961 0.224982 0.232496 0.257082 0.262503 0.271661 0.278454 0.282966 0.294999 0.308777 0.319133 0.329432 0.333774 0.346465 0.352826 0.358078 0.358736 0.371217 0.372178 0.380070 0.397150 0.403510 0.412450 0.420821 0.435712 0.436231 0.450292 0.457252 0.478944 0.491279 0.499941 0.555026 0.584102 0.598342 0.611544 0.617845 0.622326 0.672901 0.715640 0.757851 0.778353 0.804362 0.856901 0.907504 0.914589 0.921843 0.947183 0.962118 0.986314 1.017476 1.027988 1.039499 1.051180 1.071591 1.112854 1.127248 1.140531 1.152367 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1.773055 1.789224 1.709859 2.243248 2.244384 1.786536 1.723362 2.370766 2.310787 1.909637 1.988301 2.499340 2.364382 2.200168 2.327353 3.357558 1.722447 2.513233 2.502054 2.724350 2.647046 2.565221 2.710215 2.985685 2.887432 2.950422 3.006080 3.109353 3.163052 3.064011 3.061744 2.901471 2.671146 2.684741 2.685106 2.582992 2.615091 2.572792 2.636671 2.589368 2.615495 2.623193 2.652433 2.775945 2.904289 13.880355 13.840309 13.880678 29.752622 57.407529 57.412609 57.406422 57.406650 57.397130 57.397434 57.393564 57.388650 57.378061 57.381073 495.234840 7.836128279752D+02 PT1894.900S 2017-06-15T08:07:30.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 S C C C C C C C C C C H H H H H H H H H H H H H H 0.233510 -0.031965 -0.705150 -0.687221 -0.692742 -0.217211 -0.241528 -0.241465 -0.215459 -0.215253 -0.235478 0.210538 0.267089 0.256159 0.206281 0.211140 0.236294 0.209392 0.220433 0.215626 0.256262 0.255767 0.234794 0.234829 0.235358 0.00000 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 C 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 0.74104 1.22735 0.97779 1.00821 1.06886 0.88724 1.78822 1.80826 1.79878 0.21243 0.20962 0.21148 0.56991 0.82258 0.69625 0.30326 0.85060 0.65800 1.17435 0.81421 0.72555 0.53537 0.83473 0.86857 0.89922 0.01427 0.04267 0.12917 1.17442 0.81413 0.72097 0.77714 0.85556 0.90838 0.84837 0.10443 0.25622 0.18930 1.17426 0.81435 0.72528 0.68890 0.91044 0.87089 0.92039 0.20497 0.13985 0.22583 1.17428 0.81432 0.72571 0.69275 0.90370 0.90109 0.89225 0.20813 0.19499 0.17920 1.17446 0.81403 0.74349 0.60594 0.83657 0.92287 0.79842 0.04357 0.01432 0.20666 1.17443 0.81407 0.75715 0.53031 0.89438 0.93257 0.77336 0.00327 0.19687 0.19190 1.17442 0.81408 0.75663 0.51844 0.89643 0.91759 0.78854 0.03537 0.11044 0.21781 1.17443 0.81417 0.75761 0.51152 0.89556 0.92344 0.78144 0.05791 0.06557 0.22717 1.17443 0.81416 0.75719 0.51425 0.89143 0.93049 0.77906 0.02808 0.12858 0.19976 1.17443 0.81419 0.75654 0.52744 0.91413 0.90504 0.78127 0.15760 -0.01830 0.22071 0.51417 0.27131 0.51241 0.22901 0.51023 0.23484 0.50950 0.28807 0.51117 0.27788 0.51024 0.25488 0.50951 0.28313 0.51037 0.27145 0.51125 0.27505 0.51376 0.23074 0.51426 0.23798 0.51553 0.25534 0.51560 0.25595 0.51560 0.25455 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 S C C C C C C C C C C H H H H H H H H H H H H H H 0.160094 -0.038119 -0.648908 -0.675169 -0.686422 -0.160325 -0.268308 -0.229744 -0.208825 -0.217429 -0.233056 0.214519 0.258581 0.254929 0.202426 0.210954 0.234882 0.207358 0.218182 0.213699 0.255495 0.247755 0.229128 0.228448 0.229854 0.00000 6.45832605e-03 3.77490194e-01 6.10275091e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0164 0.9595 1.5512 1.8240 -65.5432 -70.4807 -79.1110 -0.9300 1.5547 -2.3881 6.1684 1.2309 -7.3994 -0.9300 1.5547 -2.3881 61.4260 19.7110 15.0532 29.7581 9.5071 16.2636 11.8142 4.2398 5.1857 -2.0199 -3136.5298 -487.1197 -299.4598 22.2827 68.5251 13.0977 -44.4711 -26.7819 -35.6309 -618.4849 -621.0393 -137.5087 -25.9144 0.2907 6.5951 0 -786.893336 3.213E-9 8.722E-6 4.5860715,0.9151708,-5.5012423,-0.6914149,1.1558895,-1.7754746 C01 [X(C10H14S1)] 0.0064583 0.3774902 0.6102751 @ 0.000022320 0.000001589 0.000004091 0.000000431 0.000007583 -0.000012968 -0.000012684 0.000004909 0.000006826 0.000005302 0.000007144 0.000007778 0.000002101 -0.000006149 0.000006404 -0.000046511 -0.000012319 -0.000015968 0.000022039 0.000005364 0.000000493 0.000015371 -0.000001557 0.000014035 -0.000010767 -0.000012050 -0.000006442 -0.000000426 0.000002156 0.000001048 0.000002363 0.000002468 -0.000001455 0.000000083 0.000005197 -0.000006378 0.000006904 0.000003693 0.000001619 0.000005552 -0.000005003 0.000004949 0.000000060 -0.000003640 0.000000499 -0.000007754 0.000004259 -0.000002245 0.000000576 0.000001014 -0.000006368 -0.000000463 -0.000000126 0.000006556 -0.000002489 0.000000705 -0.000000348 0.000003385 0.000003381 0.000004200 -0.000007161 -0.000006896 -0.000002144 -0.000001297 0.000005713 -0.000004012 -0.000000849 -0.000006228 -0.000001714 0.000000846 0.000002125 0.000000611 0.000003067 -0.000003331 0.000000931 152.17199999999997 AuxInfo=1/0/N:4,5,11,9,10,7,8,3,2,6,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3/rA:25SCCCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1s2;s2;s2;s1;s6;s6;s7;s8;s9s10;s2;s3;s3;s4;s4;s4;s5;s5;s5;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000083327 EM64L-G09RevD.01 15-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C10H14S)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 152.17199999999997 0 1 AuxInfo=1/0/N:4,5,11,9,10,7,8,3,2,6,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3/rA:25SCCCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1s2;s2;s2;s1;s6;s6;s7;s8;s9s10;s2;s3;s3;s4;s4;s4;s5;s5;s5;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15162.inp" -scrdir="/scratch/" chk=000083327-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 000083327 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 32 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000158 0.000048 0.079717 0.034023 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.323467e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 650.0922013439 146 332 146 45 45 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 25 25 25 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 152.17199999999997 AuxInfo=1/0/N:4,5,11,9,10,7,8,3,2,6,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3/rA:25SCCCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1s2;s2;s2;s1;s6;s6;s7;s8;s9s10;s2;s3;s3;s4;s4;s4;s5;s5;s5;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.850230 0.000000 1.913662 1.542870 0.000000 3.299212 1.546966 2.562755 0.000000 4.240207 1.549931 2.520511 2.549761 0.000000 1.847722 4.271181 2.868714 4.910945 5.367462 0.000000 2.826473 5.255698 3.853206 5.610559 6.340046 1.415003 0.000000 2.841116 4.840430 3.450017 5.802320 5.716093 1.415977 2.452093 0.000000 4.148917 6.493621 5.011747 6.955089 7.444138 2.449448 1.415110 2.828628 0.000000 4.158062 6.157463 4.703219 7.105707 6.913689 2.449415 2.829071 1.413685 2.447692 0.000000 4.678626 6.879511 5.363196 7.608836 7.695407 2.831322 2.452607 2.452201 1.414091 1.415234 0.000000 2.949060 1.109640 2.159697 2.171888 2.169445 4.481679 5.625346 4.899900 6.863531 6.280138 7.143732 0.000000 2.471241 2.196914 1.103804 3.524785 2.724195 2.913051 4.069146 3.010339 5.018116 4.199861 5.072566 2.532700 0.000000 2.480691 2.199575 1.104445 2.792560 2.846216 3.053014 3.679381 3.790512 4.772835 4.850950 5.270178 3.091684 1.800264 0.000000 3.735409 2.194861 2.827247 1.107206 2.813736 5.099691 5.582369 6.075533 6.870687 7.270302 7.619451 3.097940 3.823888 2.605752 0.000000 4.270860 2.196230 3.522539 1.105501 2.788717 5.952550 6.695672 6.781910 8.048366 8.115586 8.678127 2.521059 4.369141 3.816596 1.789583 0.000000 2.854134 2.207727 2.831495 1.104580 3.522075 4.580506 5.192090 5.613391 6.592068 6.925383 7.347134 2.530355 3.858475 3.128269 1.787166 1.789523 0.000000 4.609490 2.201862 2.783221 2.829861 1.106997 5.546070 6.329884 5.979176 7.371117 7.063616 7.696552 3.099297 3.065508 2.660564 2.642232 3.173780 3.848799 0.000000 5.038793 2.196548 3.490809 2.775796 1.105513 6.338211 7.319781 6.712959 8.476074 7.951678 8.756414 2.525853 3.752866 3.849842 3.135798 2.556731 3.794977 1.787022 0.000000 4.517321 2.210543 2.777786 3.521691 1.105911 5.403058 6.493590 5.471157 7.472962 6.597447 7.518501 2.514216 2.519851 3.230463 3.842133 3.797994 4.385658 1.790776 1.788974 0.000000 2.936970 5.273355 4.029191 5.318788 6.433888 2.173678 1.094838 3.440317 2.186611 3.923859 3.448214 5.726442 4.510049 3.725451 5.190426 6.390492 4.797705 6.356812 7.345867 6.766118 0.000000 2.965718 4.531803 3.339337 5.684416 5.320860 2.177784 3.442367 1.095612 3.923956 2.183025 3.446780 4.402566 2.684293 3.939036 6.108185 6.562012 5.582722 5.748558 6.255969 4.935513 4.340603 0.000000 5.002797 7.328509 5.876012 7.637909 8.277747 3.440360 2.176649 3.924392 1.095780 3.442339 2.180978 7.767263 5.977204 5.507775 7.447707 8.735726 7.234588 8.113949 9.300963 8.377876 2.515614 5.019661 0.000000 5.016812 6.795857 5.406494 7.882660 7.418823 3.440723 3.924896 2.175798 3.442027 1.095843 2.181785 6.835743 4.727819 5.631171 8.096676 8.847736 7.769701 7.616527 8.441268 6.953320 5.019677 2.510690 4.350153 0.000000 5.774339 7.930289 6.404410 8.676005 8.677300 3.927092 3.445659 3.444818 2.180753 2.181352 1.095770 8.204500 6.058878 6.262901 8.646840 9.749329 8.429526 8.635243 9.752379 8.450648 4.355249 4.352476 2.514301 2.514395 0.000000 C10H14S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 152.17199999999997 AuxInfo=1/0/N:4,5,11,9,10,7,8,3,2,6,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3/rA:25SCCCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1s2;s2;s2;s1;s6;s6;s7;s8;s9s10;s2;s3;s3;s4;s4;s4;s5;s5;s5;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 2.3069679 0.4141068 0.3853922 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= 4851 NPrTT= 23708 LenC2= 4488 LenP2D= 14814. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 1.16D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 143 143 143 143 143 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -786.650080499490 -786.716229047252 -0.066148547762 -786.884406177053 -0.168177129800 -786.884095691946 0.000310485106 -786.891442506424 -0.007346814478 -786.893290503263 -0.001847996839 -786.893318958328 -0.000028455065 -786.893322879229 -0.000003920901 -786.893321342193 0.000001537036 -786.893321354906 -0.000000012712 -786.893321414699 -0.000000059793 -786.893321546540 -0.000000131841 -786.893321549474 -0.000000002934 -786.893321549506 -0.000000000032 -786.893321549514 -0.000000000008 -786.893321549532 -0.000000000019 -786.893321550 16 7.836129211182e+02 -3.147813578830e+03 9.272151348180e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=59255278. IVT= 84544 IEndB= 84544 NGot= 939524096 MDV= 881857007 LenX= 881857007 LenY= 881835250 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= 10731 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 939523696 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=59178135. 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 5.83D-15 1.28D-09 XBig12= 2.51D+02 8.62D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 5.83D-15 1.28D-09 XBig12= 3.70D+01 1.57D+00. 75 vectors produced by pass 2 Test12= 5.83D-15 1.28D-09 XBig12= 1.81D-01 7.38D-02. 75 vectors produced by pass 3 Test12= 5.83D-15 1.28D-09 XBig12= 2.53D-05 7.21D-04. 40 vectors produced by pass 4 Test12= 5.83D-15 1.28D-09 XBig12= 8.74D-09 1.12D-05. 4 vectors produced by pass 5 Test12= 5.83D-15 1.28D-09 XBig12= 3.87D-13 5.13D-08. 1 vectors produced by pass 6 Test12= 5.83D-15 1.28D-09 XBig12= 2.17D-16 1.61D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 345 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 123.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 173.631 3.541 113.397 10.681 -8.368 84.778 270.658 10.688 216.141 31.694 -23.891 152.430 (Enter /mnt/data/applications/G09/g09/l716.exe) PT799.500S 2017-06-15T08:11:12.000+02:00 -88.07114 -9.93442 -9.91908 -9.91184 -9.91152 -9.91134 -9.91089 -9.91050 -9.90969 -9.88627 -9.87962 -7.67218 -5.69564 -5.69099 -5.68078 -0.78292 -0.74012 -0.70210 -0.67878 -0.64888 -0.61361 -0.58347 -0.54894 -0.52547 -0.50088 -0.46097 -0.41727 -0.40757 -0.40345 -0.39041 -0.38297 -0.37773 -0.35590 -0.34215 -0.33575 -0.33294 -0.31314 -0.30709 -0.29738 -0.28853 -0.28569 -0.27113 -0.23028 -0.22633 -0.18514 -0.04777 -0.04194 0.01722 0.03227 0.08651 0.10227 0.10654 0.11559 0.12248 0.12408 0.13064 0.13347 0.14287 0.15369 0.15820 0.16220 0.17402 0.18012 0.19319 0.19425 0.20488 0.21596 0.22498 0.23250 0.25708 0.26250 0.27166 0.27845 0.28296 0.29499 0.30880 0.31914 0.32945 0.33378 0.34647 0.35283 0.35808 0.35873 0.37121 0.37217 0.38010 0.39716 0.40353 0.41248 0.42084 0.43572 0.43624 0.45029 0.45726 0.47894 0.49128 0.49995 0.55504 0.58410 0.59838 0.61159 0.61785 0.62234 0.67296 0.71564 0.75787 0.77834 0.80437 0.85689 0.90751 0.91457 0.92184 0.94717 0.96212 0.98630 1.01754 1.02798 1.03950 1.05118 1.07159 1.11284 1.12725 1.14053 1.15237 1.16817 1.22937 1.23951 1.25763 1.30247 1.34039 1.47590 5.15872 5.19354 5.29049 7.45495 22.29140 22.48470 22.52812 22.54761 22.61483 22.63353 22.63932 22.65384 22.66471 22.76754 191.70388 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 S C C C C C C C C C C H H H H H H H H H H H H H H 0.160024 -0.038078 -0.648840 -0.675301 -0.686412 -0.160252 -0.268299 -0.229759 -0.208855 -0.217457 -0.233024 0.214507 0.258557 0.254930 0.202452 0.210981 0.234915 0.207354 0.218175 0.213695 0.255498 0.247770 0.229139 0.228451 0.229829 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 S C C C C C C C C C C 0.160024 0.176428 -0.135353 -0.026953 -0.047188 -0.160252 -0.012801 0.018011 0.020284 0.010995 -0.003195 0.00000 6.97071300e-03 5.16464841e-01 4.98200172e-01 1.73630973e+02 3.54131414e+00 1.13396981e+02 1.06810248e+01 -8.36802822e+00 8.47783499e+01 -4.7811 0.0014 0.0017 0.0028 5.7922 9.8497 14.8653 21.6482 62.7770 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.3674 20.8762 62.7046 95.8474 176.7481 193.7299 210.4488 229.8868 264.3656 324.2014 374.6032 404.7139 410.6957 423.2923 488.2701 610.7841 677.2752 692.7737 699.1852 756.3007 812.9651 849.5051 862.4809 920.0496 922.6721 952.2022 958.9062 976.0814 986.0534 995.7144 1015.5841 1059.6003 1069.4723 1073.8877 1122.8285 1170.5738 1179.1971 1180.3562 1208.2915 1246.6921 1296.4591 1316.5923 1339.1664 1371.6855 1377.3301 1394.3669 1424.1293 1444.8416 1458.0371 1465.6981 1470.4519 1481.0432 1485.4670 1585.3131 1587.8602 2970.3752 2974.2925 2980.0404 3008.5581 3063.8372 3069.5006 3073.9309 3081.4754 3086.4215 3124.9852 3133.5118 3146.4440 3155.4398 3167.5076 4.4667 2.6902 4.4571 2.4115 3.0951 1.0901 4.1185 1.1395 4.6808 3.3491 2.6279 2.8470 2.1576 5.1987 3.3413 6.4596 6.7230 4.0267 2.2507 1.6115 2.6866 1.2453 1.3374 1.1832 1.3828 1.7794 1.4953 1.4027 6.0372 1.3145 3.2481 1.2395 1.6215 2.3088 2.1953 1.0535 1.3565 1.4020 1.5450 1.1969 1.3307 1.4135 1.4403 9.1965 1.2069 1.2058 2.0951 1.0965 2.0821 1.0466 1.0558 1.0501 1.0534 6.2937 6.0348 1.0351 1.0377 1.0818 1.0565 1.0996 1.1004 1.0994 1.0995 1.1073 1.0846 1.0881 1.0930 1.0965 1.1014 0.0005 0.0007 0.0103 0.0131 0.0570 0.0241 0.1075 0.0355 0.1927 0.2074 0.2173 0.2747 0.2144 0.5488 0.4693 1.4198 1.8169 1.1386 0.6483 0.5431 1.0462 0.5295 0.5862 0.5901 0.6936 0.9506 0.8101 0.7874 3.4585 0.7679 1.9738 0.8199 1.0927 1.5688 1.6307 0.8505 1.1113 1.1509 1.3290 1.0960 1.3178 1.4436 1.5218 10.1949 1.3489 1.3813 2.5036 1.3487 2.6079 1.3248 1.3451 1.3571 1.3695 9.3194 8.9647 5.3809 5.4088 5.6605 5.6345 6.0815 6.1086 6.1207 6.1515 6.2150 6.2403 6.2949 6.3752 6.4326 6.5109 0.5428 0.0966 0.3583 1.0339 0.4105 0.0524 1.5854 0.0316 0.3815 0.0350 0.1604 0.1464 0.3971 0.3190 16.2659 0.1623 12.1694 14.0420 28.7434 68.2696 2.9303 0.5242 8.8946 5.1540 2.8580 13.4551 0.2238 0.0884 3.4385 0.0925 15.2269 2.3966 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