Gaussian 09 GINC-KIMIK2029 CBGUSER 000275719 EM64L-G09RevD.01 20-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 244.22429999999986 0 1 AuxInfo=1/0/N:14,17,10,11,15,16,8,9,12,13,5,4,6,7,18,2,3,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:30SOO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;s1;s1s5;s4;s4;s8;s9;s6;s6;s10s11;s12;s13;s15s16;s2s3s7;s5;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29205.inp" -scrdir="/scratch/" chk=000275719.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000275719 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 32 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 2 2 3 4 4 4 5 5 6 6 7 8 8 9 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17 6 7 18 30 18 5 8 9 7 19 12 13 18 10 20 11 21 14 22 14 23 15 24 16 25 26 17 27 17 28 29 1.7657 1.7614 1.3776 0.9971 1.2108 1.4716 1.4026 1.408 1.3395 1.1031 1.3957 1.3963 1.4705 1.3984 1.0952 1.3951 1.0891 1.3971 1.0895 1.4003 1.0889 1.3994 1.0904 1.3987 1.0928 1.0889 1.3994 1.0888 1.3996 1.0887 1.0896 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 6 18 5 5 8 4 4 7 1 1 12 1 1 5 4 4 10 4 4 11 8 8 14 9 9 14 6 6 15 6 6 16 10 10 11 12 12 17 13 13 17 15 15 16 2 2 3 1 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 7 30 8 9 9 7 19 19 12 13 13 5 18 18 10 20 20 11 21 21 14 22 22 14 23 23 15 24 24 16 25 25 11 26 26 17 27 27 17 28 28 16 29 29 3 7 7 103.8823 111.8403 121.9701 118.3644 119.6434 126.9302 113.5963 119.4501 119.4467 118.8016 121.6373 118.4833 114.4419 126.8871 119.9797 120.1441 119.8735 120.0506 120.0834 119.863 120.2561 119.6059 120.1371 120.1334 119.9296 119.9369 118.9448 120.8601 120.1951 119.0231 120.3797 120.5964 119.9329 120.1073 119.9598 120.0681 119.901 120.0308 120.0042 119.9521 120.0437 120.322 119.834 119.8439 119.2631 110.1028 130.6104 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 7 7 6 6 30 30 8 8 9 9 5 5 9 9 5 5 8 8 4 4 19 19 1 1 13 13 1 1 12 12 1 1 5 5 4 4 20 20 4 4 21 21 8 8 22 22 9 9 23 23 6 6 24 24 6 6 25 25 12 12 27 27 13 13 28 28 1 1 1 1 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 6 6 7 7 18 18 5 5 5 5 8 8 8 8 9 9 9 9 7 7 7 7 12 12 12 12 13 13 13 13 18 18 18 18 10 10 10 10 11 11 11 11 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 12 13 5 18 3 7 7 19 7 19 10 20 10 20 11 21 11 21 1 18 1 18 15 24 15 24 16 25 16 25 2 3 2 3 14 22 14 22 14 23 14 23 11 26 11 26 10 26 10 26 17 27 17 27 17 28 17 28 16 29 16 29 15 29 15 29 89.6507 -94.1731 -129.8866 54.7482 -2.6387 178.9493 -48.0078 133.7765 133.7065 -44.5092 -178.434 2.1659 -0.1696 -179.5697 178.9772 -1.6596 0.6504 -179.9864 -172.0213 2.7015 6.1009 -179.1762 175.8675 -4.0999 -0.1966 179.836 -175.8184 4.4967 0.2704 -179.4145 39.7758 -138.3994 -135.1297 46.6952 -0.2599 -179.9298 179.1419 -0.528 -0.7026 179.3957 179.9328 0.031 0.2108 -179.7469 179.8789 -0.0788 0.2721 -179.7702 -179.8262 0.1316 0.0164 179.9576 179.9841 -0.0748 -0.1637 179.9028 179.5205 -0.4129 0.0851 -179.9995 -179.856 0.0594 -0.0104 -179.9257 179.9229 0.0076 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 154 180 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 30 30 30 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= 9316 NPrTT= 47384 LenC2= 8163 LenP2D= 26324. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 1.01D-03 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 154 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00195 0.00370 0.00780 0.01697 0.01794 0.01953 0.01966 0.01990 0.02044 0.02080 0.02081 0.02096 0.02097 0.02100 0.02103 0.02104 0.02106 0.02113 0.02118 0.02124 0.02135 0.02145 0.02187 0.02287 0.02645 0.03204 0.06482 0.15429 0.15890 0.15896 0.15995 0.15999 0.15999 0.16000 0.16001 0.16003 0.16013 0.16104 0.16418 0.21127 0.21603 0.21997 0.22004 0.22042 0.22263 0.23492 0.23762 0.24369 0.24824 0.25175 0.25873 0.28073 0.28926 0.31632 0.33350 0.34113 0.34624 0.34675 0.34827 0.34865 0.34881 0.34938 0.34943 0.34953 0.34965 0.35152 0.36430 0.41269 0.41625 0.41734 0.41960 0.45078 0.45372 0.45576 0.45818 0.46041 0.46116 0.46672 0.47207 0.48439 0.49637 0.54989 0.87789 0.98177 RFO step: Lambda=-1.84849896D-08. 1 2 0.00056680 0.00000020 0.00000007 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 3.49031 3.49889 2.64243 1.88136 2.38297 2.77947 2.70025 2.70785 2.61644 2.08088 2.67170 2.67197 2.80259 2.66353 2.06298 2.65872 2.07372 2.67419 2.07059 2.67442 2.06989 2.67102 2.07035 2.67168 2.06939 2.07070 2.67339 2.07067 2.67312 2.07064 2.07013 1.77780 1.88677 2.21643 2.00854 2.05815 2.38141 1.94840 1.95188 2.12166 2.05688 2.10377 2.00681 2.04863 2.22458 2.09935 2.08145 2.10213 2.12052 2.07785 2.08476 2.11169 2.08113 2.09033 2.09079 2.09356 2.09884 2.08607 2.09780 2.09931 2.08650 2.09401 2.10255 2.08571 2.09947 2.09797 2.10103 2.08481 2.09729 2.10034 2.08546 2.09730 2.08844 2.09745 2.09729 2.09952 1.96809 2.21551 0.68130 -2.50507 -2.20633 1.01431 0.03253 -3.09768 -0.19963 3.00792 2.95438 -0.12126 3.13623 -0.02953 -0.01810 3.09933 -3.13354 -0.00344 0.01929 -3.13381 -2.96635 0.08680 0.10920 -3.12084 3.10488 -0.03308 0.00925 -3.12871 -3.08838 0.06996 0.00892 -3.11592 0.26425 -2.86505 -2.78706 0.36683 0.00601 3.13843 -3.11113 0.02129 -0.00805 3.13533 -3.13810 0.00528 0.00568 3.13858 -3.12669 0.00621 -0.00467 -3.13757 3.13513 0.00223 -0.01877 3.13459 3.11918 -0.01065 -0.01777 3.13867 3.10700 -0.01975 0.01003 -3.13312 3.13978 -0.00338 0.00836 -3.13167 3.13501 -0.00502 -0.00001 0.00002 0.00000 0.00001 -0.00006 0.00003 -0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00001 0.00001 0.00003 0.00002 0.00003 0.00002 0.00001 0.00002 0.00009 0.00010 -0.00006 -0.00003 -0.00005 -0.00002 0.00003 0.00000 0.00002 0.00000 -0.00001 0.00004 0.00002 -0.00001 -0.00004 0.00004 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00003 0.00000 0.00000 0.00004 0.00003 0.00002 -0.00003 0.00001 0.00011 -0.00011 0.00001 0.00004 0.00000 -0.00004 0.00000 -0.00005 0.00006 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00002 0.00000 0.00001 -0.00005 0.00004 0.00004 0.00011 0.00009 -0.00004 0.00006 -0.00012 0.00053 0.00032 0.00040 0.00019 -0.00007 0.00001 0.00006 0.00014 0.00004 0.00001 -0.00007 -0.00010 -0.00022 -0.00007 -0.00002 0.00013 0.00004 0.00003 -0.00004 -0.00005 -0.00007 -0.00009 0.00000 -0.00002 -0.00032 -0.00052 -0.00047 -0.00067 0.00002 0.00000 -0.00006 -0.00008 0.00001 -0.00004 0.00004 -0.00001 -0.00008 -0.00003 -0.00007 -0.00002 0.00007 0.00002 0.00011 0.00006 0.00004 0.00001 0.00005 0.00002 0.00003 0.00001 0.00005 0.00003 -0.00001 -0.00002 0.00002 0.00001 -0.00003 -0.00002 -0.00001 0.00000 -0.00008 0.00006 -0.00001 0.00001 -0.00008 0.00009 -0.00005 -0.00002 -0.00005 0.00001 0.00001 0.00002 0.00006 0.00002 -0.00002 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00008 0.00007 0.00002 -0.00003 0.00001 0.00012 -0.00012 0.00002 0.00005 0.00004 -0.00009 0.00007 0.00000 -0.00003 0.00000 0.00005 -0.00004 0.00000 0.00003 -0.00002 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00002 0.00004 -0.00003 -0.00001 0.00005 -0.00001 -0.00003 0.00000 -0.00001 0.00001 0.00002 -0.00004 0.00001 0.00002 -0.00004 0.00002 -0.00005 0.00002 0.00003 0.00005 -0.00007 0.00003 -0.00021 -0.00020 0.00029 -0.00003 0.00010 -0.00012 0.00085 0.00038 0.00065 0.00018 -0.00012 -0.00010 0.00008 0.00011 0.00000 -0.00001 -0.00018 -0.00020 -0.00064 -0.00028 -0.00017 0.00019 -0.00001 -0.00002 -0.00002 -0.00003 -0.00005 -0.00015 -0.00004 -0.00013 0.00009 -0.00015 -0.00029 -0.00053 0.00007 0.00007 0.00005 0.00004 0.00012 0.00005 0.00014 0.00007 -0.00013 -0.00010 -0.00013 -0.00009 0.00004 0.00000 0.00011 0.00007 0.00007 0.00003 0.00008 0.00005 0.00005 0.00003 0.00014 0.00013 -0.00006 -0.00005 -0.00003 -0.00001 0.00000 -0.00001 0.00002 0.00000 3.49023 3.49895 2.64242 1.88137 2.38289 2.77956 2.70020 2.70782 2.61639 2.08089 2.67171 2.67199 2.80266 2.66355 2.06296 2.65873 2.07371 2.67418 2.07059 2.67441 2.06989 2.67102 2.07035 2.67167 2.06939 2.07070 2.67338 2.07067 2.67311 2.07064 2.07013 1.77788 1.88684 2.21645 2.00851 2.05816 2.38153 1.94828 1.95190 2.12171 2.05691 2.10368 2.00687 2.04862 2.22454 2.09935 2.08150 2.10209 2.12051 2.07788 2.08474 2.11169 2.08113 2.09033 2.09079 2.09354 2.09886 2.08612 2.09777 2.09929 2.08654 2.09400 2.10252 2.08571 2.09946 2.09799 2.10106 2.08477 2.09730 2.10036 2.08541 2.09732 2.08839 2.09747 2.09732 2.09957 1.96801 2.21554 0.68108 -2.50527 -2.20604 1.01428 0.03263 -3.09780 -0.19878 3.00830 2.95503 -0.12108 3.13611 -0.02963 -0.01801 3.09944 -3.13353 -0.00345 0.01911 -3.13400 -2.96699 0.08652 0.10903 -3.12065 3.10487 -0.03309 0.00923 -3.12874 -3.08843 0.06982 0.00889 -3.11605 0.26433 -2.86520 -2.78735 0.36630 0.00608 3.13849 -3.11108 0.02133 -0.00793 3.13538 -3.13796 0.00535 0.00555 3.13848 -3.12681 0.00612 -0.00463 -3.13757 3.13524 0.00230 -0.01870 3.13462 3.11927 -0.01060 -0.01772 3.13870 3.10714 -0.01962 0.00997 -3.13317 3.13975 -0.00339 0.00837 -3.13168 3.13503 -0.00502 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000064 0.000008 0.001918 0.000567 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.835680e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 2 2 3 4 4 4 5 5 6 6 7 8 8 9 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17 6 7 18 30 18 5 8 9 7 19 12 13 18 10 20 11 21 14 22 14 23 15 24 16 25 26 17 27 17 28 29 1.847 1.8515 1.3983 0.9956 1.261 1.4708 1.4289 1.4329 1.3846 1.1012 1.4138 1.4139 1.4831 1.4095 1.0917 1.4069 1.0974 1.4151 1.0957 1.4152 1.0953 1.4134 1.0956 1.4138 1.0951 1.0958 1.4147 1.0958 1.4146 1.0957 1.0955 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 6 18 5 5 8 4 4 7 1 1 12 1 1 5 4 4 10 4 4 11 8 8 14 9 9 14 6 6 15 6 6 16 10 10 11 12 12 17 13 13 17 15 15 16 2 2 3 1 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 7 30 8 9 9 7 19 19 12 13 13 5 18 18 10 20 20 11 21 21 14 22 22 14 23 23 15 24 24 16 25 25 11 26 26 17 27 27 17 28 28 16 29 29 3 7 7 101.8605 108.1037 126.9921 115.0811 117.9232 136.4448 111.6349 111.8344 121.5623 117.8503 120.5372 114.9817 117.3777 127.4589 120.2839 119.2583 120.4432 121.4966 119.0522 119.4479 120.9908 119.2401 119.7671 119.7936 119.9519 120.2544 119.5233 120.195 120.2814 119.5474 119.9782 120.4674 119.5024 120.2908 120.205 120.3803 119.4506 120.1656 120.3404 119.4879 120.1662 119.6589 120.1749 120.1662 120.2937 112.7632 126.9394 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 7 7 6 6 30 30 8 8 9 9 5 5 9 9 5 5 8 8 4 4 19 19 1 1 13 13 1 1 12 12 1 1 5 5 4 4 20 20 4 4 21 21 8 8 22 22 9 9 23 23 6 6 24 24 6 6 25 25 12 12 27 27 13 13 28 1 1 1 1 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 6 6 7 7 18 18 5 5 5 5 8 8 8 8 9 9 9 9 7 7 7 7 12 12 12 12 13 13 13 13 18 18 18 18 10 10 10 10 11 11 11 11 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 12 13 5 18 3 7 7 19 7 19 10 20 10 20 11 21 11 21 1 18 1 18 15 24 15 24 16 25 16 25 2 3 2 3 14 22 14 22 14 23 14 23 11 26 11 26 10 26 10 26 17 27 17 27 17 28 17 28 16 29 16 29 15 29 15 39.0354 -143.5299 -126.4132 58.1156 1.864 -177.4837 -11.4381 172.3408 169.2736 -6.9474 179.6927 -1.6917 -1.0368 177.5788 -179.5383 -0.1972 1.105 -179.5538 -169.9591 4.9733 6.2567 -178.8109 177.8965 -1.8951 0.5299 -179.2617 -176.9509 4.0085 0.5113 -178.5293 15.1401 -164.1552 -159.6867 21.0179 0.3444 179.8186 -178.2547 1.2196 -0.4612 179.6411 -179.7998 0.3025 0.3256 179.8273 -179.1459 0.3558 -0.2675 -179.7697 179.6298 0.1277 -1.0754 179.5986 178.7161 -0.61 -1.0179 179.8325 178.0179 -1.1317 0.5749 -179.5148 179.8961 -0.1936 0.4791 -179.4312 179.6229 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 244.22429999999986 AuxInfo=1/0/N:14,17,10,11,15,16,8,9,12,13,5,4,6,7,18,2,3,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:30SOO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;s1;s1s5;s4;s4;s8;s9;s6;s6;s10s11;s12;s13;s15s16;s2s3s7;s5;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.863594 0.000000 3.813808 2.234816 0.000000 4.095558 4.215426 3.316756 0.000000 2.673382 3.512459 3.165657 1.471563 0.000000 1.765707 3.275084 3.906781 5.162825 3.858319 0.000000 1.761382 2.335113 2.438474 2.515616 1.339468 2.777154 0.000000 4.874944 4.469485 2.888854 1.402626 2.513682 5.561463 3.157859 0.000000 5.013699 5.212324 4.583202 1.408024 2.473206 6.318905 3.631744 2.429710 0.000000 6.242112 5.607873 3.951561 2.425480 3.787630 6.950004 4.513358 1.398364 2.797817 0.000000 6.347412 6.207942 5.309423 2.428185 3.759510 7.565044 4.852347 2.800426 1.395078 2.421815 0.000000 2.736544 4.509101 4.616160 5.589952 4.338882 1.395680 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5.267465 4.800522 5.753216 6.439156 6.641293 3.493976 0.000000 4.647512 4.115854 2.195233 2.170171 2.748636 4.994629 2.990245 1.095194 3.424866 2.163444 3.895561 5.254615 5.648965 3.414805 6.115452 6.457192 6.664283 2.784163 3.653176 0.000000 4.901084 5.455173 5.230529 2.169333 2.676558 6.398856 3.827631 3.417904 1.089098 3.886911 2.155333 6.900548 7.351486 3.408521 8.235167 8.615178 9.003344 4.715934 2.585084 4.326900 0.000000 6.968668 6.110031 4.211386 3.410542 4.666384 7.467986 5.233218 2.155899 3.887354 1.089539 3.410598 7.710346 8.065814 2.160420 8.525697 8.848281 9.059501 4.947663 5.434526 2.482149 4.976449 0.000000 7.138840 7.069389 6.334776 3.415226 4.628022 8.467936 5.750069 3.889295 2.155860 3.408110 1.088877 8.913119 9.329675 2.160665 10.151880 10.518405 10.889989 6.232879 4.792441 4.984410 2.480651 4.309713 0.000000 2.887697 5.037839 4.943559 5.262853 4.030724 2.167511 3.575599 5.654204 6.364196 6.992271 7.576266 1.090389 3.425873 7.849768 2.163851 3.897571 3.413928 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AuxInfo=1/0/N:14,17,10,11,15,16,8,9,12,13,5,4,6,7,18,2,3,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:30SOO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;s1;s1s5;s4;s4;s8;s9;s6;s6;s10s11;s12;s13;s15s16;s2s3s7;s5;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.922630 0.000000 4.058315 2.307458 0.000000 4.200278 4.657377 3.377120 0.000000 2.740531 3.707221 3.108130 1.470833 0.000000 1.846992 3.120106 4.350858 5.320546 3.932528 0.000000 1.851532 2.399912 2.457127 2.651801 1.384562 2.871457 0.000000 5.132579 4.777958 2.940226 1.428912 2.595060 6.035559 3.345747 0.000000 5.038322 5.974966 4.809479 1.432930 2.450197 6.292228 3.811064 2.452090 0.000000 6.491107 6.118810 4.171749 2.461648 3.856170 7.424897 4.737546 1.409481 2.811231 0.000000 6.420686 7.093760 5.648688 2.477761 3.768578 7.637321 5.081333 2.837919 1.406932 2.444999 0.000000 2.853742 3.668647 4.217957 5.237462 4.038484 1.413805 3.185884 5.816185 6.227205 7.142135 7.483047 0.000000 2.801902 3.718250 5.394024 6.655691 5.245563 1.413945 4.102517 7.341510 7.625822 8.744292 8.985706 2.455504 0.000000 7.050494 7.159373 5.391810 2.858791 4.323770 8.137802 5.463497 2.458298 2.441534 1.415121 1.415244 7.888696 9.489260 0.000000 4.162508 4.605350 5.174563 6.527943 5.408959 2.442568 4.544270 6.981676 7.526139 8.263973 8.730272 1.413445 2.828789 9.065153 0.000000 4.127422 4.658732 6.179385 7.711118 6.359609 2.443288 5.230229 8.296851 8.714706 9.683109 10.044191 2.829545 1.413791 10.486052 2.445982 0.000000 4.671253 5.040852 6.086764 7.660888 6.432585 2.825712 5.413991 8.143710 8.676434 9.473430 9.935861 2.453922 2.453610 10.300976 1.414697 1.414555 0.000000 2.855370 1.398315 1.261012 3.357817 2.571814 3.312589 1.483068 3.439922 4.730902 4.809370 5.805389 3.501128 4.337277 5.841997 4.620496 5.290551 5.411676 0.000000 2.662154 4.436715 4.159513 2.137792 1.101152 3.983317 2.064856 3.486377 2.503228 4.592919 3.909342 4.181240 5.257132 4.772328 5.563010 6.406213 6.539783 3.479339 0.000000 4.994469 4.076246 1.998676 2.181369 2.856316 5.678968 3.143078 1.091681 3.443099 2.176621 3.929274 5.428430 6.916603 3.447143 6.502575 7.792169 7.614740 2.782532 3.904032 0.000000 4.812299 6.271891 5.447598 2.187392 2.616016 6.152100 3.967368 3.446671 1.097367 3.908596 2.168353 6.190774 7.438607 3.433569 7.511626 8.563023 8.600538 5.138078 2.185829 4.351214 0.000000 7.276239 6.512442 4.409729 3.449620 4.754205 8.089030 5.459850 2.167023 3.906895 1.095711 3.437927 7.745701 9.372882 2.177793 8.776520 10.243698 9.979031 5.263427 5.581077 2.497967 5.004258 0.000000 7.157302 8.075504 6.721745 3.466380 4.622255 8.427660 5.978404 3.933243 2.172107 3.440874 1.095337 8.294223 9.764146 2.182832 9.542135 10.838729 10.744681 6.813860 4.556519 5.024549 2.493320 4.347380 0.000000 2.998123 3.827638 3.780980 4.398748 3.356991 2.181103 2.795159 4.963428 5.354763 6.231289 6.550650 1.095584 3.447580 6.934812 2.181704 3.925038 3.447172 3.246377 3.553981 4.664413 5.387688 6.855806 7.363018 0.000000 2.907042 3.882504 5.835893 7.008540 5.572513 2.178482 4.420865 7.745074 7.934080 9.148017 9.309888 3.445516 1.095075 9.858788 3.923580 2.183581 3.447626 4.684698 5.534261 7.351936 7.692908 9.800180 10.060351 4.349139 0.000000 8.144710 8.178877 6.335971 3.954551 5.419083 9.224058 6.551474 3.449187 3.435903 2.183469 2.182661 8.938283 10.578526 1.095770 10.082523 11.559847 11.340196 6.870145 5.839466 4.350085 4.339482 2.511820 2.518396 7.964482 10.952178 0.000000 5.026281 5.322332 5.487757 6.795599 5.845266 3.433381 5.135951 7.138425 7.763215 8.325965 8.868920 2.172900 3.924527 9.127611 1.095752 3.441118 2.181731 5.155451 6.038981 6.659406 7.814329 8.776167 9.673607 2.504676 5.019273 10.092523 0.000000 4.974600 5.400142 7.096093 8.725177 7.352369 3.434237 6.187575 9.309127 9.726216 10.704210 11.069156 3.925266 2.173599 11.519409 3.441119 1.095734 2.181594 6.192805 7.377557 8.779943 9.546630 11.251568 11.856848 5.020754 2.508501 12.597429 4.350262 0.000000 5.766554 5.981418 6.954249 8.646377 7.464452 3.921179 6.463068 9.066337 9.664899 10.366052 10.893754 3.446214 3.446016 11.218901 2.181595 2.181374 1.095468 6.377797 7.582478 8.499961 9.605661 10.821587 11.703177 4.352038 4.353225 12.237663 2.515942 2.515658 0.000000 3.904746 0.995571 2.348335 5.249127 4.480627 3.875757 3.249100 5.116342 6.626915 6.376715 7.641851 4.252795 4.336021 7.538166 4.983833 5.071639 5.361230 1.952336 5.305919 4.260008 7.035876 6.609762 8.667255 4.421080 4.529920 8.505150 5.606608 5.739722 6.192797 0.000000 0.9087238 0.1752364 0.1703483 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= 202 202 202 202 202 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 9316 NPrTT= 47384 LenC2= 8056 LenP2D= 25858. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 9.20D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 201 201 201 201 201 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1125.89811770145 -1125.88598104409 0.012136657356 -1126.09818609337 -0.212205049272 -1125.46512242059 0.633063672778 -1126.17330555868 -0.708183138097 -1126.22988045018 -0.056574891498 -1126.23251206286 -0.002631612677 -1126.23260876617 -0.000096703312 -1126.23265422356 -0.000045457384 -1126.23265733013 -0.000003106572 -1126.23260014880 0.000057181326 -1126.23260028038 -0.000000131582 -1126.23260031538 -0.000000034998 -1126.23260052308 -0.000000207700 -1126.23260055254 -0.000000029461 -1126.23260055403 -0.000000001491 -1126.23260055414 -0.000000000106 -1126.23260055413 0.000000000009 -1126.23260055414 -0.000000000007 -1126.23260055 19 1.122659339352e+03 -5.268503298817e+03 1.707063329467e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882009. IVT= 155986 IEndB= 155986 NGot= 939524096 MDV= 684473780 LenX= 684473780 LenY= 684428395 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.82877331e-01 -1.60687637e-01 2.15508351e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 16 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.001316596 0.028616904 -0.047207076 0.011447448 0.030112939 0.002080615 -0.022245977 -0.045795487 0.047425587 0.008609499 0.003993425 -0.005406684 -0.026281119 -0.012735184 -0.011460363 0.005988993 -0.003833751 0.007902808 0.005957263 -0.004863848 0.012383507 0.006819055 -0.007868144 0.011837571 -0.001317594 0.000808654 -0.006619620 0.000041558 -0.005354371 0.007902032 -0.008590067 0.003912143 -0.005116755 0.000689737 -0.009082913 -0.004235747 0.004394058 0.008400751 0.007540584 -0.010859559 -0.001637054 0.003626230 0.002460170 -0.009437609 -0.002756441 0.005351431 0.003745411 0.007134080 0.008998375 -0.004845719 0.004894079 0.010544042 0.028205320 -0.024670777 0.004165852 0.005280862 0.002149187 -0.002341658 0.000249769 -0.002407611 0.001321351 0.002495969 -0.004120402 -0.000455768 -0.002508855 0.003160553 -0.003767463 0.001679481 -0.002277905 -0.002472331 0.000225227 -0.002340520 -0.000598536 0.000545858 -0.002230162 -0.004472082 -0.001058374 0.001489922 0.001283562 -0.004209086 -0.001464577 0.002589842 0.002186977 0.003320828 0.003523371 -0.001942849 0.001581465 -0.002100050 -0.005286450 -0.002114407 0.047425587 0.012178886 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1126.25692169680 -1126.25694529172 -0.000023594912 -1126.25694527308 0.000000018639 -1126.25694537459 -0.000000101512 -1126.25694541302 -0.000000038431 -1126.25694542018 -0.000000007159 -1126.25694542036 -0.000000000182 -1126.25694542038 -0.000000000024 -1126.25694542039 -0.000000000007 -1126.25694542 9 1.121497729515e+03 -5.201248136157e+03 1.674089852632e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882009. IVT= 155986 IEndB= 155986 NGot= 939524096 MDV= 684473780 LenX= 684473780 LenY= 684428395 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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-0.01514 0.02390 0.02652 0.06609 -0.04380 0.01243 -0.01150 -0.03438 0.00859 0.02051 -0.00199 0.01448 0.03231 -0.00523 -0.00058 -0.00473 -0.00674 -0.02361 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 0.74106 1.22732 0.97836 1.00678 1.08153 0.86630 1.78922 1.80002 1.80583 0.21193 0.21082 0.20984 0.58665 0.71796 0.79411 0.30482 0.64971 0.77251 1.13238 0.85933 0.95643 0.89414 1.17014 1.21109 1.05909 0.40016 0.44516 0.26557 1.13252 0.85916 0.97267 0.86707 1.11426 1.06040 1.20348 0.36997 0.32422 0.36730 1.17438 0.81392 0.75672 0.42883 0.88146 0.80446 0.91078 -0.09049 0.13349 -0.24555 1.17448 0.81385 0.76031 0.56218 0.89698 0.73829 0.94008 -0.10106 0.18854 0.18881 1.17447 0.81401 0.74828 0.60198 0.86010 0.90227 0.79717 0.02096 -0.01560 0.23987 1.17441 0.81394 0.73282 0.65090 0.87698 0.83513 0.85643 0.07597 0.20736 0.08963 1.17441 0.81393 0.75705 0.58710 0.92707 0.75383 0.92270 0.09158 0.18306 0.16652 1.17442 0.81400 0.75610 0.55396 0.91273 0.77704 0.90848 0.08471 0.23932 0.16696 1.17441 0.81411 0.75534 0.53106 0.90623 0.78308 0.91635 0.01355 0.22845 0.11899 1.17440 0.81413 0.75355 0.53842 0.91209 0.78237 0.91542 0.07115 0.19457 0.08902 1.17439 0.81409 0.75446 0.51890 0.93729 0.90333 0.77162 0.12471 -0.03504 0.23132 1.17440 0.81410 0.75484 0.53375 0.89828 0.94602 0.76583 -0.04655 0.20694 0.22396 1.17444 0.81413 0.75873 0.53641 0.92561 0.76930 0.89775 0.14747 0.20827 -0.00279 1.17443 0.81415 0.75703 0.52031 0.90528 0.93950 0.75576 -0.04197 0.15865 0.23914 1.17443 0.81417 0.75759 0.51383 0.92655 0.91701 0.75627 0.12113 -0.01515 0.24375 1.17442 0.81419 0.75569 0.52595 0.92453 0.91682 0.76187 0.10001 0.02085 0.24514 1.17463 0.81384 0.80243 0.25351 0.76437 0.77207 0.90203 0.11451 0.10164 0.12367 0.51254 0.26219 0.50493 0.17571 0.51594 0.25551 0.51537 0.25348 0.51571 0.25245 0.51355 0.22946 0.51387 0.23621 0.51545 0.25175 0.51545 0.25432 0.51556 0.25493 0.51551 0.25400 0.47324 0.14437 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 S O O C C C C C C C C C C C C C C C H H H H H H H H H H H H 0.245247 -0.393493 -0.271048 0.431991 -0.162447 -0.143497 -0.313588 -0.377237 -0.387718 -0.241574 -0.245131 -0.195081 -0.271563 -0.229323 -0.222275 -0.209598 -0.239455 0.177297 0.225273 0.319357 0.228543 0.231153 0.231841 0.256992 0.249925 0.232796 0.230229 0.229508 0.230494 0.382385 0.00000 -1.39714734e-01 -3.02902185e-01 -9.68761106e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3551 -0.7699 -0.2462 0.8829 -88.9901 -111.9028 -107.0788 1.4986 7.8104 0.8425 13.6671 -9.2456 -4.4216 1.4986 7.8104 0.8425 -34.4411 -14.4526 -2.9894 13.7630 -28.7155 -4.5720 -26.8051 11.3916 -4.9662 8.6056 -6153.6600 -785.9593 -786.8579 -81.0620 58.8260 -309.4351 8.0650 30.8229 53.6518 -1260.2654 -1331.3737 -288.0818 -36.9185 -42.5058 -70.0906 0 -1126.2569454 4.367E-9 1.716E-5 10.1611888,-6.8738652,-3.2873236,1.1141639,5.8068452,0.626405 C01 [X(C15H12O2S1)] -0.1397147 -0.3029022 -0.0968761 @ 0.000026563 -0.000010629 -0.000003436 -0.000009456 0.000009544 -0.000010590 0.000024155 0.000052377 -0.000034936 -0.000039704 -0.000039742 0.000002701 0.000040015 0.000029590 0.000037461 -0.000026948 0.000011621 -0.000012649 -0.000037758 0.000016633 -0.000024910 0.000024790 0.000012664 -0.000015560 0.000018973 0.000003107 0.000000272 -0.000015280 0.000001449 0.000000643 -0.000010558 -0.000009090 0.000007781 0.000011100 0.000000253 0.000001018 0.000014592 -0.000007555 0.000007065 0.000005989 0.000003838 0.000002704 0.000007747 0.000004014 -0.000000467 -0.000005447 -0.000007219 -0.000004919 0.000005433 -0.000002893 0.000002856 -0.000016526 -0.000073610 0.000039460 -0.000008393 -0.000006206 -0.000007309 -0.000004595 0.000003821 0.000002255 -0.000005551 -0.000002415 0.000002757 0.000000973 0.000005231 0.000003281 0.000001318 -0.000000595 0.000001046 -0.000001346 0.000002232 0.000004389 -0.000000162 -0.000003816 -0.000010577 0.000002233 -0.000002944 0.000003165 -0.000003196 0.000000663 0.000001368 -0.000001619 0.000003202 -0.000001734 -0.000002326 0.000000726 0.000001014 0.000004985 0.000005752 0.000005856 244.22429999999986 AuxInfo=1/0/N:14,17,10,11,15,16,8,9,12,13,5,4,6,7,18,2,3,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:30SOO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;s1;s1s5;s4;s4;s8;s9;s6;s6;s10s11;s12;s13;s15s16;s2s3s7;s5;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000275719 EM64L-G09RevD.01 20-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C15H12O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 244.22429999999986 0 1 AuxInfo=1/0/N:14,17,10,11,15,16,8,9,12,13,5,4,6,7,18,2,3,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:30SOO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;s1;s1s5;s4;s4;s8;s9;s6;s6;s10s11;s12;s13;s15s16;s2s3s7;s5;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30039.inp" -scrdir="/scratch/" chk=000275719-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 000275719 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 32 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000130 0.000038 0.100872 0.031544 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.161491e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1279.4036045969 212 492 212 67 67 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 30 30 30 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 244.22429999999986 AuxInfo=1/0/N:14,17,10,11,15,16,8,9,12,13,5,4,6,7,18,2,3,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:30SOO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;s1;s1s5;s4;s4;s8;s9;s6;s6;s10s11;s12;s13;s15s16;s2s3s7;s5;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.922631 0.000000 4.058315 2.307458 0.000000 4.200278 4.657378 3.377120 0.000000 2.740531 3.707220 3.108129 1.470834 0.000000 1.846992 3.120107 4.350858 5.320547 3.932528 0.000000 1.851532 2.399911 2.457127 2.651802 1.384561 2.871458 0.000000 5.132579 4.777958 2.940226 1.428912 2.595060 6.035560 3.345748 0.000000 5.038322 5.974966 4.809479 1.432930 2.450198 6.292229 3.811064 2.452090 0.000000 6.491107 6.118810 4.171750 2.461647 3.856170 7.424897 4.737546 1.409481 2.811231 0.000000 6.420686 7.093760 5.648688 2.477760 3.768578 7.637321 5.081332 2.837918 1.406932 2.444998 0.000000 2.853743 3.668647 4.217957 5.237462 4.038484 1.413805 3.185885 5.816185 6.227205 7.142135 7.483047 0.000000 2.801902 3.718251 5.394024 6.655692 5.245563 1.413945 4.102518 7.341511 7.625823 8.744292 8.985705 2.455504 0.000000 7.050493 7.159372 5.391810 2.858790 4.323770 8.137802 5.463496 2.458298 2.441533 1.415121 1.415243 7.888696 9.489260 0.000000 4.162508 4.605351 5.174562 6.527944 5.408959 2.442568 4.544271 6.981677 7.526140 8.263973 8.730271 1.413445 2.828789 9.065152 0.000000 4.127422 4.658733 6.179385 7.711118 6.359608 2.443287 5.230229 8.296851 8.714706 9.683109 10.044190 2.829545 1.413791 10.486051 2.445982 0.000000 4.671253 5.040853 6.086764 7.660889 6.432585 2.825712 5.413992 8.143711 8.676435 9.473430 9.935861 2.453923 2.453610 10.300976 1.414697 1.414555 0.000000 2.855370 1.398315 1.261012 3.357817 2.571814 3.312590 1.483068 3.439923 4.730902 4.809370 5.805388 3.501128 4.337278 5.841996 4.620497 5.290552 5.411677 0.000000 2.662154 4.436714 4.159513 2.137792 1.101152 3.983317 2.064856 3.486378 2.503228 4.592919 3.909342 4.181240 5.257132 4.772327 5.563010 6.406212 6.539783 3.479339 0.000000 4.994469 4.076246 1.998677 2.181368 2.856316 5.678969 3.143078 1.091681 3.443098 2.176621 3.929274 5.428430 6.916603 3.447142 6.502575 7.792169 7.614740 2.782532 3.904032 0.000000 4.812299 6.271891 5.447598 2.187393 2.616016 6.152100 3.967368 3.446672 1.097367 3.908596 2.168353 6.190774 7.438607 3.433569 7.511626 8.563022 8.600539 5.138078 2.185830 4.351213 0.000000 7.276238 6.512441 4.409729 3.449620 4.754204 8.089030 5.459849 2.167022 3.906894 1.095711 3.437926 7.745700 9.372882 2.177793 8.776519 10.243697 9.979031 5.263426 5.581077 2.497966 5.004258 0.000000 7.157301 8.075504 6.721745 3.466379 4.622255 8.427660 5.978404 3.933243 2.172106 3.440874 1.095338 8.294222 9.764146 2.182832 9.542135 10.838729 10.744682 6.813860 4.556519 5.024549 2.493319 4.347380 0.000000 2.998123 3.827638 3.780980 4.398749 3.356992 2.181103 2.795159 4.963429 5.354764 6.231289 6.550650 1.095583 3.447580 6.934812 2.181704 3.925038 3.447172 3.246377 3.553981 4.664413 5.387688 6.855806 7.363019 0.000000 2.907042 3.882504 5.835893 7.008540 5.572513 2.178482 4.420866 7.745075 7.934081 9.148018 9.309888 3.445516 1.095075 9.858788 3.923581 2.183581 3.447626 4.684698 5.534261 7.351937 7.692909 9.800180 10.060351 4.349139 0.000000 8.144710 8.178876 6.335971 3.954550 5.419082 9.224058 6.551473 3.449187 3.435902 2.183468 2.182661 8.938283 10.578526 1.095770 10.082523 11.559847 11.340196 6.870144 5.839466 4.350084 4.339482 2.511820 2.518397 7.964482 10.952178 0.000000 5.026281 5.322333 5.487757 6.795600 5.845266 3.433381 5.135951 7.138426 7.763215 8.325965 8.868920 2.172900 3.924527 9.127611 1.095752 3.441117 2.181731 5.155452 6.038982 6.659407 7.814329 8.776167 9.673607 2.504676 5.019274 10.092523 0.000000 4.974601 5.400142 7.096092 8.725178 7.352369 3.434237 6.187576 9.309127 9.726217 10.704211 11.069156 3.925267 2.173599 11.519408 3.441120 1.095734 2.181594 6.192806 7.377557 8.779943 9.546630 11.251568 11.856848 5.020754 2.508501 12.597429 4.350262 0.000000 5.766554 5.981418 6.954248 8.646377 7.464452 3.921179 6.463069 9.066337 9.664899 10.366052 10.893753 3.446213 3.446016 11.218900 2.181594 2.181374 1.095467 6.377798 7.582478 8.499961 9.605661 10.821586 11.703176 4.352038 4.353226 12.237662 2.515941 2.515659 0.000000 3.904747 0.995572 2.348334 5.249127 4.480627 3.875758 3.249100 5.116342 6.626915 6.376716 7.641851 4.252795 4.336022 7.538165 4.983833 5.071640 5.361230 1.952337 5.305919 4.260008 7.035876 6.609761 8.667255 4.421079 4.529920 8.505150 5.606608 5.739723 6.192797 0.000000 C15H12O2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 244.22429999999986 AuxInfo=1/0/N:14,17,10,11,15,16,8,9,12,13,5,4,6,7,18,2,3,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:30SOO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;s1;s1s5;s4;s4;s8;s9;s6;s6;s10s11;s12;s13;s15s16;s2s3s7;s5;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9087237 0.1752364 0.1703483 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= 9316 NPrTT= 47384 LenC2= 8056 LenP2D= 25858. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 9.20D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 201 201 201 201 201 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1125.91732525170 -1125.80401087564 0.113314376057 -1126.08017442559 -0.276163549944 -1126.07472813216 0.005446293431 -1126.21666245633 -0.141934324173 -1126.25501267186 -0.038350215536 -1126.25648516400 -0.001472492134 -1126.25686946583 -0.000384301834 -1126.25691708151 -0.000047615674 -1126.25691832035 -0.000001238845 -1126.25691001169 0.000008308658 -1126.25691007257 -0.000000060880 -1126.25691013086 -0.000000058282 -1126.25691027815 -0.000000147296 -1126.25691030010 -0.000000021952 -1126.25691030135 -0.000000001245 -1126.25691030147 -0.000000000117 -1126.25691030147 -0.000000000005 -1126.25691030150 -0.000000000029 -1126.25691030 19 1.121497944565e+03 -5.201248534222e+03 1.674090074759e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=259882357. IVT= 156334 IEndB= 156334 NGot= 939524096 MDV= 684473432 LenX= 684473432 LenY= 684428047 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= 22578 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 939523580 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=259735109. 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 1.04D-14 1.08D-09 XBig12= 1.07D+03 2.04D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.04D-14 1.08D-09 XBig12= 1.20D+02 2.24D+00. 90 vectors produced by pass 2 Test12= 1.04D-14 1.08D-09 XBig12= 7.07D-01 7.71D-02. 90 vectors produced by pass 3 Test12= 1.04D-14 1.08D-09 XBig12= 4.66D-04 2.24D-03. 75 vectors produced by pass 4 Test12= 1.04D-14 1.08D-09 XBig12= 8.12D-08 2.41D-05. 15 vectors produced by pass 5 Test12= 1.04D-14 1.08D-09 XBig12= 8.14D-12 3.58D-07. 3 vectors produced by pass 6 Test12= 1.04D-14 1.08D-09 XBig12= 1.85D-15 5.83D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 453 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 209.44 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 353.064 17.605 144.611 -20.331 13.938 130.655 643.643 46.951 296.781 -78.834 48.350 266.512 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1841S 2018-03-20T03:58:09.000+01:00 -88.09600 -18.81119 -18.76988 -10.04629 -9.95844 -9.94072 -9.94037 -9.93291 -9.91971 -9.91940 -9.91671 -9.91352 -9.91257 -9.91252 -9.91219 -9.91215 -9.90996 -9.90751 -7.69719 -5.72070 -5.71553 -5.70602 -1.02026 -0.93635 -0.79273 -0.78660 -0.75832 -0.71216 -0.68582 -0.68254 -0.68007 -0.63057 -0.61913 -0.56322 -0.55365 -0.55076 -0.53173 -0.50734 -0.48071 -0.46555 -0.43880 -0.42602 -0.42067 -0.41251 -0.40759 -0.40087 -0.39603 -0.38102 -0.37944 -0.37384 -0.36427 -0.34797 -0.34201 -0.33875 -0.32499 -0.31591 -0.30887 -0.30474 -0.30001 -0.28464 -0.27314 -0.24965 -0.23740 -0.23555 -0.23136 -0.22373 -0.18957 -0.11138 -0.04919 -0.04568 -0.04201 -0.03620 0.00476 0.01494 0.03846 0.04592 0.09414 0.09754 0.09794 0.11390 0.11593 0.12522 0.12981 0.13113 0.13575 0.13732 0.14643 0.15534 0.16422 0.18435 0.19705 0.20217 0.21335 0.21672 0.22636 0.22857 0.23421 0.24630 0.25286 0.26669 0.26840 0.27834 0.28174 0.28917 0.29760 0.30810 0.32284 0.32753 0.32978 0.33971 0.34290 0.35090 0.35490 0.35797 0.36256 0.36551 0.37022 0.37226 0.38395 0.38410 0.39017 0.39246 0.40194 0.40343 0.40857 0.41224 0.42364 0.42740 0.43246 0.43439 0.44939 0.45677 0.46375 0.47322 0.48289 0.50158 0.50886 0.52342 0.54667 0.56428 0.56756 0.57447 0.59668 0.60030 0.61077 0.61365 0.61884 0.62974 0.65473 0.66372 0.67331 0.67845 0.72138 0.72569 0.72934 0.74343 0.76828 0.78881 0.80952 0.81318 0.84436 0.88269 0.90193 0.90870 0.91987 0.92547 0.94567 0.95355 0.97705 0.98663 0.99439 1.01817 1.02280 1.03795 1.07347 1.10868 1.11497 1.13199 1.14877 1.17602 1.19656 1.24002 1.27532 1.30200 1.37119 1.40551 1.46711 1.48694 1.62894 1.76866 5.14505 5.15616 5.26766 7.51503 22.25929 22.29570 22.44224 22.51820 22.53932 22.54713 22.54721 22.57310 22.63359 22.63837 22.65911 22.67958 22.74258 22.76751 22.76852 41.45985 41.55245 191.77704 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 S O O C C C C C C C C C C C C C C C H H H H H H H H H H H H 0.245268 -0.393486 -0.270992 0.432008 -0.162411 -0.143409 -0.313683 -0.377200 -0.387688 -0.241547 -0.245131 -0.195028 -0.271635 -0.229324 -0.222248 -0.209575 -0.239462 0.177259 0.225307 0.319267 0.228494 0.231127 0.231840 0.256955 0.249931 0.232795 0.230210 0.229486 0.230482 0.382391 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 S O O C C C C C C C C C C C C C C C 0.245268 -0.011095 -0.270992 0.432008 0.062896 -0.143409 -0.313683 -0.057933 -0.159194 -0.010420 -0.013291 0.061927 -0.021705 0.003472 0.007962 0.019910 -0.008980 0.177259 0.00000 -1.67250865e-01 -4.23968118e-02 3.01513114e-01 3.53063821e+02 1.76045339e+01 1.44611193e+02 -2.03314799e+01 1.39378326e+01 1.30654737e+02 -6.6488 -5.3327 -2.4418 0.0009 0.0014 0.0022 17.7821 23.8097 29.1704 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.5632 23.6366 29.1518 56.5261 59.9319 106.4205 145.2671 177.4579 205.2811 224.7001 248.9769 287.6822 334.5423 374.6661 402.5983 407.2856 416.0483 434.1265 485.3712 511.5687 544.2400 586.4512 610.3213 610.5129 618.3183 673.1365 693.5542 697.7692 726.5449 739.1749 750.8107 774.5468 804.1730 845.4994 859.7602 915.1539 928.8692 955.3315 964.1969 973.8936 984.9747 988.2290 991.9145 992.8911 1015.8484 1019.5982 1030.7851 1055.7244 1071.3924 1075.6838 1094.1798 1171.1815 1174.4949 1183.5900 1204.3104 1213.7403 1285.1948 1303.3354 1335.6208 1370.9014 1376.4402 1407.3202 1426.8294 1442.3035 1459.7121 1479.5305 1564.8311 1580.7947 1587.5019 1589.7006 1597.8600 1613.9516 3083.2566 3118.7970 3126.8554 3131.0747 3134.0797 3146.0529 3146.1767 3154.5545 3163.2509 3167.8428 3179.8000 3518.8534 6.1518 4.1525 4.9275 6.9401 5.9548 5.3432 6.1488 5.5377 5.8601 7.5510 5.2503 6.8904 4.6193 5.6789 2.9129 3.3566 5.5283 7.0238 3.5086 3.0222 4.8080 6.9369 5.7638 1.2957 6.1535 6.7758 2.2815 1.8415 6.4774 5.0225 1.5444 1.8058 6.1955 1.2475 1.2502 1.3749 1.3212 5.9933 1.5598 1.4089 5.8376 4.8282 1.4622 1.3154 3.2748 1.3444 2.2880 2.3655 2.4060 1.6146 1.6871 1.0520 1.0796 1.1162 1.1426 2.5313 1.7718 1.3212 1.5843 2.7156 8.5061 2.2306 2.1388 2.1405 2.0712 2.0892 7.1519 5.6984 6.3194 6.0432 6.7331 6.2082 1.0865 1.0875 1.0846 1.0875 1.0879 1.0935 1.0925 1.0966 1.0994 1.1017 1.0962 1.0640 0.0011 0.0014 0.0025 0.0131 0.0126 0.0357 0.0764 0.1027 0.1455 0.2246 0.1918 0.3360 0.3046 0.4697 0.2782 0.3281 0.5638 0.7799 0.4870 0.4660 0.8391 1.4056 1.2650 0.2845 1.3861 1.8089 0.6466 0.5283 2.0145 1.6168 0.5129 0.6383 2.3606 0.5254 0.5445 0.6784 0.6716 3.2227 0.8544 0.7873 3.3368 2.7781 0.8476 0.7640 1.9911 0.8234 1.4323 1.5534 1.6272 1.1007 1.1901 0.8502 0.8774 0.9213 0.9764 2.1971 1.7242 1.3223 1.6652 3.0069 9.4950 2.6029 2.5654 2.6235 2.6002 2.6946 10.3183 8.3898 9.3832 8.9980 10.1284 9.5280 6.0854 6.2324 6.2477 6.2816 6.2958 6.3767 6.3717 6.4294 6.4816 6.5139 6.5305 7.7621 1.0390 0.4496 0.0681 0.4958 0.2603 0.5490 0.1310 1.4819 0.2145 2.3794 1.6111 1.3033 1.7282 3.7038 1.6205 0.2221 5.2657 4.2583 15.7161 21.4328 49.2441 16.5482 3.9027 95.2222 4.0577 21.7250 32.4147 43.5030 29.5660 40.9247 76.9145 37.9415 13.0443 0.0846 1.2403 1.5332 4.1246 14.0216 19.5001 1.3884 5.0491 3.9522 0.1797 0.6531 20.1197 2.8607 2.6756 406.2779 9.2105 5.5851 35.3554 0.1015 0.7169 2.5379 14.0060 6.1351 11.4164 1.1270 10.3360 24.9064 0.4566 53.0806 7.9436 28.7846 41.5412 11.7749 80.6357 26.6262 6.2121 58.3490 40.0698 43.5964 5.5395 6.5556 1.4767 0.9061 3.4186 30.5687 12.2997 25.1476 28.0871 28.0369 37.4185 51.2475 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