Gaussian 09 GINC-KIMIK2031 CBGUSER 000229480 EM64L-G09RevD.01 5-Jan-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 286.07216099999994 0 1 AuxInfo=1/0/N:13,14,12,10,11,9,1,2,8,6,7,5,4,3/E:(1,2)(4,5)(7,8)(10,11)/CRV:12.4,13.1/rA:27ClClSS1P4OOOCCCCCCHHHHHHHHHHHHH/rB:;;;s3s4;s5;s5;;s3;s6;s7;s8s9;s1s10;s2s11;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17368.inp" -scrdir="/scratch/" chk=000229480.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 000229480 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 35 35 32 32 31 16 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 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 3 3 0 0 1 0 0 0 0 0 0 0 0 0 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 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 2 3 3 4 5 5 6 7 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 13 14 5 9 5 6 7 10 11 12 27 12 15 16 13 17 18 14 19 20 21 22 23 24 25 26 1.7863 1.786 2.0681 1.833 1.9054 1.6554 1.6687 1.4465 1.4538 1.429 0.9821 1.5214 1.1106 1.1117 1.521 1.1139 1.1084 1.5209 1.1103 1.1083 1.1109 1.1104 1.1119 1.1069 1.1067 1.1108 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 3 3 3 4 4 6 5 5 12 3 3 3 12 12 15 6 6 6 13 13 17 7 7 7 14 14 19 8 8 8 9 9 21 1 1 1 10 10 23 2 2 2 11 11 25 3 5 5 5 5 5 5 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 9 4 6 7 6 7 7 10 11 27 12 15 16 15 16 16 13 17 18 17 18 18 14 19 20 19 20 20 9 21 22 21 22 22 10 23 24 23 24 24 11 25 26 25 26 26 103.0025 120.184 97.054 104.5129 118.3361 114.5852 98.7065 118.6596 117.3063 110.5506 109.9164 112.1778 104.8369 111.9972 110.903 106.7389 109.7364 101.0349 112.3255 112.1435 112.3246 108.7634 102.5874 108.239 111.9829 111.6048 112.3235 109.8681 110.5526 109.9448 102.8938 113.1569 110.9454 108.8509 108.9734 107.2365 107.9862 112.4768 111.6016 108.3792 109.4534 108.0963 107.4131 111.8969 110.9466 108.8911 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 5 5 5 3 4 7 3 4 6 5 5 5 5 5 5 27 27 27 3 3 3 15 15 15 16 16 16 6 6 6 17 17 17 18 18 18 7 7 7 19 19 19 20 20 20 3 3 3 3 3 3 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 5 5 5 9 9 9 6 6 6 7 7 7 10 10 10 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 4 6 7 12 15 16 10 10 10 11 11 11 13 17 18 14 19 20 9 21 22 8 21 22 8 21 22 8 21 22 1 23 24 1 23 24 1 23 24 2 25 26 2 25 26 2 25 26 169.2734 -62.0259 38.9028 82.7735 -42.5305 -157.9811 179.1993 -50.8365 73.2729 98.2551 -35.3402 -162.0749 -86.602 154.8457 39.1013 -161.7837 80.1293 -41.1302 -72.5736 53.0765 168.9052 63.8737 -59.9464 177.3699 -170.719 65.4609 -57.2228 -51.589 -175.4091 61.9072 -63.1664 55.607 177.6684 48.2746 167.0481 -70.8905 171.1297 -70.0969 51.9645 77.4735 -162.7249 -40.8885 -166.8461 -47.0444 74.792 -42.9449 76.8568 -161.3068 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 130 162 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 27 27 27 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= 8515 NPrTT= 39109 LenC2= 7466 LenP2D= 21952. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 5.31D-03 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 130 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00400 0.00438 0.00488 0.00530 0.00654 0.00911 0.01190 0.01264 0.02395 0.02727 0.04873 0.04969 0.05133 0.05335 0.05560 0.05648 0.05735 0.05759 0.05843 0.05929 0.06132 0.06303 0.10530 0.11081 0.11602 0.11688 0.11997 0.12147 0.13618 0.13897 0.14147 0.14308 0.15528 0.15937 0.16068 0.16125 0.16501 0.16986 0.17715 0.19019 0.21007 0.22097 0.22204 0.22302 0.22963 0.23751 0.23908 0.24999 0.25424 0.26028 0.27264 0.27963 0.30334 0.30890 0.31514 0.32233 0.32368 0.32433 0.32512 0.32568 0.32582 0.32653 0.32744 0.32782 0.32935 0.33021 0.33121 0.36170 0.38210 0.38298 0.41121 0.41389 0.42781 0.44779 0.51036 RFO step: Lambda=-6.04734600D-08. 1 2 3 0.00122475 0.00000109 0.00000000 0.00000047 0.00000004 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 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 3.56277 3.56377 4.27029 3.63160 3.89772 3.28794 3.33201 2.80448 2.79877 2.76934 1.87583 2.89718 2.08404 2.08696 2.87648 2.08186 2.09880 2.86558 2.09591 2.09132 2.09077 2.08728 2.07727 2.08181 2.08017 2.07773 1.75110 2.06952 1.74736 1.82211 2.06908 1.99962 1.70140 2.07888 2.04058 1.88478 1.96505 1.88048 1.77739 1.97165 1.94249 1.91624 1.95336 1.82479 1.91553 1.94627 1.91615 1.90555 1.87299 1.90464 1.93023 1.91521 1.94190 1.89855 1.95790 1.95108 1.83163 1.92963 1.89004 1.89926 1.93877 1.84976 1.84101 1.95405 1.92995 1.94565 1.94507 1.84332 1.84804 1.93319 1.95383 1.93571 2.96800 -1.03683 0.71738 1.44580 -0.73988 -2.75551 -3.10781 -0.82917 1.32265 1.49893 -0.79317 -2.99511 -1.61707 2.55681 0.51493 -2.98968 1.21925 -0.86860 -1.16538 1.01361 3.06947 1.03467 -1.15610 3.04782 -3.11342 0.97899 -1.10028 -0.94833 -3.13910 1.06481 -1.14847 0.91575 3.09679 0.88880 2.95303 -1.14913 3.00307 -1.21589 0.96514 1.23551 -3.00092 -0.83060 -2.98025 -0.93349 1.23683 -0.87824 1.16851 -2.94435 0.00003 0.00002 -0.00004 -0.00001 0.00003 0.00003 -0.00003 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00003 -0.00002 0.00003 0.00002 -0.00001 0.00002 -0.00001 -0.00004 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00002 0.00000 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00003 -0.00001 0.00000 -0.00002 0.00001 -0.00003 -0.00002 0.00000 0.00001 0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00005 -0.00001 -0.00007 0.00010 0.00009 0.00003 -0.00015 -0.00004 0.00004 -0.00004 -0.00009 -0.00001 0.00001 -0.00001 0.00003 0.00000 -0.00002 0.00002 -0.00002 0.00000 0.00001 0.00000 -0.00002 -0.00002 0.00000 0.00005 -0.00040 0.00000 0.00034 0.00005 0.00007 0.00004 -0.00007 -0.00021 0.00012 -0.00005 0.00000 -0.00004 0.00012 -0.00006 0.00000 0.00010 0.00007 0.00001 -0.00011 0.00000 -0.00007 0.00006 0.00001 0.00015 -0.00012 -0.00001 -0.00008 -0.00011 -0.00001 0.00003 0.00004 0.00007 -0.00002 -0.00008 -0.00004 0.00000 0.00011 -0.00002 0.00003 0.00002 -0.00004 -0.00003 0.00002 -0.00001 0.00003 0.00040 0.00019 0.00031 0.00020 0.00007 0.00008 0.00041 -0.00010 0.00005 -0.00027 -0.00007 -0.00020 0.00058 0.00062 0.00066 0.00133 0.00144 0.00144 -0.00068 -0.00072 -0.00073 -0.00004 0.00002 -0.00002 0.00003 0.00009 0.00005 0.00007 0.00014 0.00010 0.00027 0.00023 0.00033 0.00035 0.00031 0.00042 0.00019 0.00015 0.00026 -0.00016 -0.00019 -0.00013 -0.00018 -0.00021 -0.00016 -0.00037 -0.00040 -0.00035 0.00009 0.00003 -0.00012 -0.00004 0.00001 0.00003 -0.00005 0.00003 0.00009 -0.00004 -0.00001 0.00009 0.00004 0.00000 0.00002 -0.00003 0.00001 0.00000 -0.00002 0.00003 0.00003 -0.00003 -0.00004 0.00003 0.00002 -0.00001 -0.00009 -0.00012 -0.00008 0.00012 0.00010 -0.00007 0.00010 0.00003 -0.00010 -0.00017 0.00001 -0.00006 0.00001 -0.00001 0.00010 -0.00005 0.00011 -0.00007 0.00002 -0.00014 0.00011 -0.00004 0.00008 -0.00008 0.00003 -0.00002 0.00001 -0.00002 0.00009 0.00010 -0.00011 0.00004 -0.00008 -0.00005 -0.00007 0.00000 -0.00001 0.00001 0.00006 0.00001 0.00003 -0.00001 -0.00002 -0.00009 0.00010 -0.00002 -0.00013 -0.00015 -0.00005 0.00019 0.00025 0.00032 0.00031 0.00015 0.00018 -0.00101 -0.00090 -0.00105 -0.00066 -0.00051 -0.00043 0.00033 0.00035 0.00041 -0.00018 0.00002 -0.00005 0.00028 0.00005 0.00015 0.00021 -0.00002 0.00007 0.00021 -0.00002 0.00007 0.00009 0.00005 0.00010 -0.00002 -0.00006 0.00000 -0.00008 -0.00012 -0.00007 -0.00016 -0.00021 -0.00023 -0.00022 -0.00027 -0.00029 -0.00026 -0.00031 -0.00032 0.00011 0.00008 -0.00013 -0.00010 0.00010 0.00011 -0.00001 -0.00012 0.00005 0.00000 -0.00004 0.00000 0.00003 0.00001 0.00002 0.00000 0.00002 -0.00001 0.00001 0.00001 0.00003 -0.00002 -0.00004 0.00001 0.00001 -0.00002 -0.00005 -0.00052 -0.00009 0.00045 0.00015 0.00000 0.00014 -0.00004 -0.00031 -0.00004 -0.00004 -0.00005 -0.00003 0.00011 0.00004 -0.00005 0.00021 0.00001 0.00002 -0.00025 0.00011 -0.00011 0.00014 -0.00007 0.00018 -0.00014 0.00000 -0.00011 -0.00002 0.00009 -0.00008 0.00008 -0.00002 -0.00007 -0.00015 -0.00004 0.00000 0.00011 0.00003 0.00004 0.00005 -0.00005 -0.00004 -0.00006 0.00009 0.00002 0.00027 0.00003 0.00026 0.00039 0.00031 0.00040 0.00071 0.00005 0.00023 -0.00128 -0.00097 -0.00125 -0.00007 0.00011 0.00023 0.00166 0.00179 0.00185 -0.00085 -0.00070 -0.00078 0.00025 0.00008 0.00013 0.00023 0.00006 0.00012 0.00028 0.00011 0.00017 0.00036 0.00028 0.00043 0.00034 0.00026 0.00041 0.00011 0.00003 0.00019 -0.00033 -0.00040 -0.00036 -0.00041 -0.00048 -0.00044 -0.00063 -0.00071 -0.00067 3.56288 3.56385 4.27016 3.63150 3.89783 3.28805 3.33200 2.80435 2.79882 2.76934 1.87579 2.89718 2.08407 2.08697 2.87650 2.08185 2.09882 2.86556 2.09592 2.09133 2.09080 2.08726 2.07724 2.08182 2.08018 2.07771 1.75105 2.06900 1.74727 1.82256 2.06923 1.99962 1.70154 2.07884 2.04026 1.88474 1.96502 1.88043 1.77736 1.97176 1.94253 1.91619 1.95357 1.82479 1.91555 1.94602 1.91626 1.90544 1.87313 1.90457 1.93041 1.91507 1.94190 1.89845 1.95788 1.95117 1.83155 1.92971 1.89002 1.89918 1.93861 1.84972 1.84101 1.95417 1.92998 1.94569 1.94511 1.84327 1.84800 1.93313 1.95392 1.93573 2.96827 -1.03680 0.71764 1.44619 -0.73957 -2.75511 -3.10710 -0.82913 1.32288 1.49764 -0.79415 -2.99635 -1.61715 2.55693 0.51516 -2.98802 1.22103 -0.86675 -1.16623 1.01292 3.06869 1.03492 -1.15602 3.04795 -3.11319 0.97906 -1.10016 -0.94805 -3.13899 1.06498 -1.14811 0.91603 3.09722 0.88914 2.95328 -1.14871 3.00318 -1.21586 0.96533 1.23518 -3.00132 -0.83096 -2.98065 -0.93397 1.23639 -0.87888 1.16780 -2.94502 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000044 0.000013 0.005226 0.001225 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.322403e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 2 3 3 4 5 5 6 7 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 13 14 5 9 5 6 7 10 11 12 27 12 15 16 13 17 18 14 19 20 21 22 23 24 25 26 1.8853 1.8859 2.2597 1.9218 2.0626 1.7399 1.7632 1.4841 1.481 1.4655 0.9926 1.5331 1.1028 1.1044 1.5222 1.1017 1.1106 1.5164 1.1091 1.1067 1.1064 1.1045 1.0992 1.1016 1.1008 1.0995 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 3 3 3 4 4 6 5 5 12 3 3 3 12 12 15 6 6 6 13 13 17 7 7 7 14 14 19 8 8 8 9 9 21 1 1 1 10 10 23 2 2 2 11 11 25 3 5 5 5 5 5 5 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 9 4 6 7 6 7 7 10 11 27 12 15 16 15 16 16 13 17 18 17 18 18 14 19 20 19 20 20 9 21 22 21 22 22 10 23 24 23 24 24 11 25 26 25 26 26 100.3307 118.575 100.1162 104.3991 118.5495 114.5696 97.4831 119.1112 116.9164 107.9901 112.5893 107.7438 101.8368 112.9671 111.2967 109.7922 111.9192 104.5527 109.7517 111.513 109.7875 109.1798 107.3145 109.1277 110.5943 109.7335 111.2629 108.7791 112.1792 111.7885 104.9445 110.5597 108.2913 108.8193 111.0831 105.9836 105.4821 111.959 110.5781 111.4778 111.4441 105.6147 105.8851 110.7638 111.9462 110.9082 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 9 5 5 5 3 4 7 3 4 6 5 5 5 5 5 5 27 27 27 3 3 3 15 15 15 16 16 16 6 6 6 17 17 17 18 18 18 7 7 7 19 19 19 20 20 3 3 3 3 3 3 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 5 5 5 9 9 9 6 6 6 7 7 7 10 10 10 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 4 6 7 12 15 16 10 10 10 11 11 11 13 17 18 14 19 20 9 21 22 8 21 22 8 21 22 8 21 22 1 23 24 1 23 24 1 23 24 2 25 26 2 25 26 2 25 170.054 -59.4062 41.1027 82.8381 -42.392 -157.8792 -178.0642 -47.5082 75.7825 85.8822 -45.4454 -171.607 -92.6515 146.4947 29.5033 -171.2962 69.8577 -49.7669 -66.7711 58.0756 175.8674 59.2822 -66.2396 174.627 -178.386 56.0922 -63.0412 -54.3356 -179.8575 61.0092 -65.8024 52.4688 177.4328 50.9247 169.1959 -65.8401 172.0633 -69.6656 55.2985 70.7894 -171.9399 -47.5899 -170.7556 -53.485 70.865 -50.3197 66.951 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 286.07216099999994 AuxInfo=1/0/N:13,14,12,10,11,9,1,2,8,6,7,5,4,3/E:(1,2)(4,5)(7,8)(10,11)/CRV:12.4,13.1/rA:27ClClSS1P4OOOCCCCCCHHHHHHHHHHHHH/rB:;;;s3s4;s5;s5;;s3;s6;s7;s8s9;s1s10;s2s11;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.840091 0.000000 5.174784 4.372390 0.000000 5.758403 5.613103 3.445294 0.000000 4.283894 4.406494 2.068125 1.905375 0.000000 3.056222 5.330551 2.803295 3.060251 1.655428 0.000000 3.875845 3.119255 2.965046 3.010115 1.668729 2.522186 0.000000 4.844205 6.139440 3.120690 6.054764 4.425456 3.819305 5.046506 0.000000 4.420227 3.739801 1.832986 4.848325 3.056601 3.215449 3.116319 2.425550 0.000000 2.696529 6.125748 4.220174 3.510059 2.670143 1.446492 3.145783 5.018401 4.522310 0.000000 5.148351 2.704091 3.816384 3.287236 2.669075 3.880385 1.453784 6.281681 4.119815 4.370971 0.000000 3.718759 4.984970 2.752168 5.477307 3.648910 3.054239 3.891258 1.429025 1.521399 4.204945 5.159572 0.000000 1.786346 5.676767 4.919415 4.435720 3.390890 2.427289 3.060953 5.562800 4.746250 1.521007 4.189865 4.459569 0.000000 5.266459 1.785956 4.684591 4.788008 3.884545 4.805995 2.321724 6.715267 4.412295 5.241929 1.520920 5.450304 4.660276 0.000000 4.100562 2.793840 2.475910 4.881183 3.073907 3.362782 2.532277 3.394039 1.110591 4.474727 3.422070 2.194043 4.375066 3.442154 0.000000 5.418439 3.905664 2.374754 5.654550 3.987808 4.290316 4.023103 2.645257 1.111745 5.625491 4.805750 2.181186 5.842129 4.957798 1.783424 0.000000 2.820796 7.029094 4.713854 4.306707 3.492956 1.987423 4.147119 4.904428 4.953468 1.113876 5.438248 4.313003 2.198038 6.271487 5.077665 6.023511 0.000000 3.700340 6.536863 4.634800 2.992285 2.816610 2.130503 3.432027 5.878981 5.261463 1.108423 4.398153 5.134792 2.196102 5.461948 5.198648 6.342348 1.806542 0.000000 5.418255 3.695967 4.598334 3.139020 3.059904 4.179606 2.087243 7.082843 5.070697 4.347416 1.110281 5.972638 4.154980 2.188481 4.415579 5.833815 5.456630 4.131699 0.000000 5.997479 2.791788 3.544081 3.178114 2.810347 4.303094 2.132598 6.338242 4.145374 5.017019 1.108268 5.380279 5.083688 2.195894 3.619651 4.654127 6.035936 4.985909 1.815863 0.000000 2.828016 5.292798 2.986671 5.022070 3.243471 2.221427 3.569031 2.087855 2.208600 3.196966 4.973513 1.110865 3.503767 5.391409 2.620482 3.127637 3.231031 4.187960 5.623164 5.350710 0.000000 3.763097 5.150857 3.752564 6.462465 4.586295 3.929495 4.524086 1.995835 2.180727 4.897919 5.739537 1.110432 4.866579 5.755222 2.535494 2.549318 4.964172 5.906230 6.586723 6.046248 1.806713 0.000000 2.367348 4.754714 4.703930 4.166549 3.108318 2.693702 2.292898 5.795387 4.506075 2.200631 3.233846 4.559795 1.111861 3.597504 3.926412 5.558067 3.127885 2.644406 3.205624 4.216934 3.787191 4.954927 0.000000 2.374291 6.538361 5.983897 5.083677 4.334591 3.399201 3.982536 6.578930 5.850642 2.185907 4.928731 5.511843 1.106858 5.348867 5.447129 6.943553 2.634974 2.516030 4.687716 5.879394 4.521570 5.857827 1.799290 0.000000 6.203343 2.375367 5.658187 5.411230 4.799209 5.803031 3.303748 7.806046 5.473796 6.130100 2.189409 6.551407 5.494615 1.106721 4.507503 5.945453 7.194034 6.228217 2.482450 2.677870 6.494029 6.833045 4.392948 6.049804 0.000000 4.476890 2.368755 5.025908 5.180202 4.089146 4.635774 2.420422 6.626039 4.490325 4.874876 2.180628 5.262287 4.016516 1.110837 3.452878 5.150506 5.856120 5.216413 2.644661 3.100513 5.083191 5.435326 2.954923 4.631251 1.804125 0.000000 5.097444 6.434247 2.783774 5.502064 4.069326 3.508733 4.997228 0.982145 2.723391 4.747973 6.222046 1.998019 5.544449 6.869096 3.752775 3.051084 4.599220 5.487085 6.944678 6.204190 2.327351 2.838641 5.823020 6.544663 7.947194 6.861410 0.000000 0.3608472 0.2999957 0.2911450 -18.81490 -18.81119 -18.74522 -9.98937 -9.98354 -9.97420 -9.96559 -9.93505 -9.93250 -9.18800 -9.18108 -7.71374 -7.68073 -7.01363 -7.00672 -6.99980 -6.99957 -6.99289 -6.99264 -6.48698 -5.73727 -5.73061 -5.72273 -5.70552 -5.69325 -5.69285 -4.70301 -4.70228 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.70750 -100.70057 -88.10853 -88.07511 -76.50757 -18.81490 -18.81119 -18.74522 -9.98937 -9.98354 -9.97420 -9.96559 -9.93505 -9.93250 -9.18800 -9.18108 -7.71374 -7.68073 -7.01363 -7.00672 -6.99980 -6.99957 -6.99289 -6.99264 -6.48698 -5.73727 -5.73061 -5.72273 -5.70552 -5.69325 -5.69285 -4.70301 -4.70228 -4.70167 -1.01941 -0.97857 -0.92950 -0.81669 -0.80868 -0.77597 -0.73227 -0.69547 -0.68764 -0.65217 -0.60494 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4.640812 3.362090 2.210471 4.678554 3.691892 0.000000 5.954683 4.210136 2.404886 5.928396 4.133175 4.489723 4.181385 2.731205 1.104369 5.882727 4.775474 2.190887 6.191469 5.224986 1.805732 0.000000 2.941893 7.172396 5.055945 4.424321 3.598513 2.058582 4.318905 5.277013 5.288706 1.101672 5.689110 4.722189 2.181876 6.528522 5.314431 6.361230 0.000000 3.803401 6.578474 4.862968 3.070039 2.821223 2.133075 3.447814 6.121322 5.440877 1.110638 4.553059 5.378568 2.166828 5.529632 5.255384 6.509827 1.803097 0.000000 6.084179 3.800868 4.561898 3.192011 3.069030 4.376477 2.121348 7.212019 5.098958 4.716019 1.109108 6.118339 4.730791 2.159935 4.389308 5.773984 5.795186 4.382069 0.000000 6.388012 2.937763 3.443623 3.632753 2.926090 4.430130 2.138058 6.233159 3.919522 5.274434 1.106678 5.226533 5.432259 2.177467 3.289892 4.346869 6.271368 5.209909 1.801423 0.000000 3.227239 5.220034 3.132900 5.348035 3.392633 2.423720 3.698439 2.139008 2.183102 3.494551 5.038764 1.106389 3.796389 5.590899 2.542136 3.107888 3.665682 4.442469 5.796542 5.225802 0.000000 4.305110 5.057282 3.847997 6.777318 4.746689 4.140410 4.686475 2.049993 2.152537 5.212182 5.773842 1.104541 5.240303 6.006423 2.549893 2.512970 5.417199 6.157507 6.723063 5.807382 1.797925 0.000000 2.429852 4.799155 5.082643 4.496112 3.320626 2.722320 2.550983 6.024967 4.802121 2.185573 3.670322 4.806221 1.099246 3.950163 4.179591 5.850968 3.099228 2.592972 3.856281 4.604538 3.940062 5.194338 0.000000 2.424245 6.602494 6.357598 5.292421 4.503759 3.444492 4.224149 6.884153 6.201772 2.170121 5.348398 5.869516 1.101647 5.699942 5.759840 7.292582 2.569163 2.480227 5.328349 6.273863 4.831556 6.263909 1.818996 0.000000 6.858109 2.426055 5.771218 5.574233 4.915987 6.009710 3.383927 8.029647 5.619758 6.430103 2.166729 6.757694 5.980354 1.100780 4.641507 6.031985 7.511158 6.376370 2.464563 2.572668 6.661107 7.015556 4.909405 6.591020 0.000000 5.191106 2.429079 5.523235 5.337256 4.330870 4.946635 2.588846 7.277891 5.095921 5.139722 2.180495 5.894263 4.409963 1.099486 4.054122 5.753108 6.188617 5.243099 2.594263 3.096620 5.581950 6.086596 3.314219 4.982578 1.812298 0.000000 5.455841 6.655380 2.816916 5.743929 4.175690 3.675494 5.146247 0.992647 2.715861 4.973225 6.268101 2.007867 5.789681 7.118335 3.722457 3.065695 4.924595 5.692101 6.983794 6.070568 2.384383 2.875917 5.998930 6.784534 8.079474 7.390514 0.000000 0.3082328 0.2694761 0.2628267 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= 198 198 198 198 198 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 8515 NPrTT= 39109 LenC2= 7344 LenP2D= 21318. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 6.57D-03 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 197 197 197 197 197 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -2518.24726081454 -2517.75099385634 0.496266958196 -2518.40431390706 -0.653320050718 -2518.52854230270 -0.124228395636 -2518.55911771886 -0.030575416162 -2518.56316752138 -0.004049802523 -2518.56369117126 -0.000523649876 -2518.56381994795 -0.000128776697 -2518.56383033155 -0.000010383599 -2518.56383220957 -0.000001878014 -2518.56415635557 -0.000324146007 -2518.56415711176 -0.000000756188 -2518.56415715646 -0.000000044696 -2518.56415747500 -0.000000318538 -2518.56415750373 -0.000000028731 -2518.56415750438 -0.000000000657 -2518.56415750444 -0.000000000051 -2518.56415750441 0.000000000025 -2518.56415750 18 2.512053374053e+03 -9.382928980635e+03 2.645656768057e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886333. IVT= 148384 IEndB= 148384 NGot= 939524096 MDV= 712072532 LenX= 712072532 LenY= 712029655 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.82467906e-01 1.95782189e+00 2.88779671e-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 17 17 16 16 15 8 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.001087952 -0.023349480 0.030211645 0.028609682 -0.020555349 0.014343527 0.048026289 -0.026859168 -0.027023376 -0.006669737 0.042651383 -0.070375606 0.003930484 -0.016625670 0.017337903 -0.020451697 -0.018356478 0.004322927 -0.000616007 0.011419043 0.024675045 0.004713910 -0.027590942 -0.006868145 0.001697517 0.001391899 0.031314628 -0.020658056 -0.009335366 -0.000424454 -0.002765765 0.013409113 0.010017665 -0.010586045 -0.001857186 0.015800798 -0.005932702 0.031058264 -0.014837464 -0.020445074 0.027751599 -0.003454396 -0.000680292 -0.000914525 -0.007651507 -0.004896909 0.000053860 -0.002956643 -0.003314224 0.010555322 0.002979460 0.002636700 0.001543452 0.000402868 0.003706992 0.000430817 0.000261367 -0.001417445 0.001374028 0.001123994 0.006776384 0.004182063 0.004340525 0.001042676 0.007166748 -0.001330082 -0.004752903 -0.006023190 -0.005005148 0.000867305 -0.003058604 -0.002337967 -0.000115213 -0.002822962 -0.001724718 0.003382320 0.002164954 -0.006170293 -0.001000239 0.002196372 -0.006972553 0.070375606 0.016329070 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2518.61177582746 -2518.61180202315 -0.000026195688 -2518.61180069512 0.000001328030 -2518.61180250439 -0.000001809269 -2518.61180258831 -0.000000083924 -2518.61180261418 -0.000000025874 -2518.61180261532 -0.000000001135 -2518.61180261571 -0.000000000388 -2518.61180261572 -0.000000000014 -2518.61180262 9 2.510607220347e+03 -9.201282765316e+03 2.555837805557e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886333. IVT= 148384 IEndB= 148384 NGot= 939524096 MDV= 712072532 LenX= 712072532 LenY= 712029655 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= 21321 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.704533 -100.696486 -88.121886 -88.084679 -76.512883 -18.821127 -18.820052 -18.754537 -9.991416 -9.987957 -9.982138 -9.972279 -9.945039 -9.943033 -9.183147 -9.175085 -7.721904 -7.685172 -7.009071 -7.001030 -6.995329 -6.994901 -6.987165 -6.986924 -6.483363 -5.745865 -5.740119 -5.731176 -5.711535 -5.697965 -5.697540 -4.699882 -4.699602 -4.698735 -0.984833 -0.955406 -0.922771 -0.792127 -0.783854 -0.745535 -0.713253 -0.692095 -0.683468 -0.646700 -0.602391 -0.580303 -0.559249 -0.534104 -0.491216 -0.466626 -0.455740 -0.453052 -0.443096 -0.430288 -0.415731 -0.410212 -0.406838 -0.391608 -0.387507 -0.381645 -0.366759 -0.364532 -0.343429 -0.334325 -0.311490 -0.309399 -0.287577 -0.277865 -0.272871 -0.269880 -0.266209 -0.261952 -0.259915 -0.248024 -0.233966 -0.231752 -0.215748 -0.121235 -0.055717 -0.053557 -0.045918 -0.039495 -0.029025 0.008868 0.051946 0.058392 0.066567 0.084325 0.088200 0.097827 0.101134 0.117117 0.122775 0.135106 0.140869 0.145720 0.150644 0.162131 0.166060 0.166602 0.184293 0.187650 0.206864 0.230386 0.236219 0.253777 0.256473 0.265384 0.283112 0.287912 0.290519 0.293977 0.301127 0.303960 0.307112 0.328096 0.341829 0.361179 0.368172 0.388588 0.412297 0.426457 0.453684 0.470881 0.492773 0.517286 0.557636 0.567111 0.576032 0.582125 0.596342 0.612541 0.623702 0.644524 0.652783 0.655761 0.687638 0.698400 0.718493 0.727588 0.738453 0.768150 0.775287 0.781270 0.786635 0.816798 0.838527 0.850535 0.879326 0.885144 0.888590 0.914160 0.924411 0.934412 0.974507 0.997901 1.034200 1.053514 1.065577 1.073582 1.081172 1.087713 1.122604 1.147876 1.168372 1.199762 1.216957 1.247575 1.261962 1.508010 1.601606 1.632240 4.595317 4.636953 4.674939 5.103606 5.115519 5.117460 5.125093 5.174366 5.208670 5.888052 5.896539 5.905237 5.911089 5.920443 5.925012 6.240805 7.266418 7.350482 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10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 5 P 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 0.74383 1.22404 0.97395 1.01249 1.08330 0.92652 1.80305 1.79167 1.79257 0.22772 0.22851 0.22852 0.92250 0.77891 0.78919 0.98156 0.74913 0.78809 0.74383 1.22403 0.97399 1.01236 1.08367 0.92658 1.79734 1.79351 1.79645 0.22817 0.22832 0.22824 0.84996 0.80238 0.83826 0.86851 0.78839 0.86568 0.74115 1.22719 0.97964 1.00705 1.09172 0.88089 1.79890 1.79881 1.79469 0.21148 0.21145 0.21167 0.69324 0.69334 0.64814 0.73835 0.70811 0.51712 0.74115 1.22720 0.97907 1.00889 1.08426 0.92915 1.80380 1.79818 1.79078 0.21117 0.21189 0.21287 0.75112 0.68237 0.59145 0.89685 0.74473 0.54745 0.74241 1.22706 0.95718 1.02395 1.01590 0.63580 1.82822 1.82846 1.82898 0.16632 0.16535 0.16426 0.52366 0.53907 0.56445 0.46221 0.45880 0.31415 1.13251 0.85930 0.94631 0.94870 0.96490 1.13806 1.27582 0.24019 0.44575 0.49906 1.13250 0.85931 0.94167 0.96765 1.17706 1.10022 1.09834 0.43053 0.33574 0.42740 1.13237 0.85949 0.94823 0.90503 1.34154 1.08599 1.00498 0.54282 0.39138 0.22751 1.17442 0.81412 0.72741 0.78012 0.93299 0.94210 0.74223 0.19196 0.20991 0.12590 1.17444 0.81422 0.75110 0.58143 0.72389 0.93782 0.91594 0.05691 0.19652 0.07011 1.17443 0.81427 0.74953 0.58229 0.85824 0.80682 0.91791 0.12452 0.09470 0.07089 1.17441 0.81429 0.74589 0.58689 0.93493 0.76361 0.88821 0.14849 0.05592 0.16938 1.17444 0.81416 0.73621 0.76052 0.98395 0.81557 0.79798 0.24788 0.13360 0.08062 1.17443 0.81412 0.73378 0.77114 0.91044 0.84089 0.84537 0.21794 0.14668 0.10212 0.50069 0.19894 0.50450 0.21072 0.50909 0.22636 0.50592 0.26408 0.50743 0.24803 0.50803 0.24193 0.50838 0.23154 0.51324 0.25747 0.50529 0.20078 0.50720 0.23019 0.50701 0.22793 0.50664 0.21597 0.48494 0.16957 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 Cl Cl S S P O O O C C C C C C H H H H H H H H H H H H H -0.045545 -0.049653 0.047048 -0.212393 0.553785 -0.450595 -0.470432 -0.439333 -0.641148 -0.222398 -0.193602 -0.282013 -0.544935 -0.556905 0.300370 0.284780 0.264545 0.229994 0.244541 0.250033 0.260084 0.229282 0.293930 0.262614 0.265062 0.277395 0.345489 0.00000 -4.23518702e-01 2.00882288e+00 5.45902294e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.0765 5.1059 0.1388 5.2200 -115.4440 -124.5592 -135.0722 -0.1539 3.7674 4.8425 9.5811 0.4659 -10.0471 -0.1539 3.7674 4.8425 -90.5275 183.2843 112.2021 -14.3534 35.3789 5.6012 -25.1076 2.4565 27.0108 -12.4417 -2442.9529 -2686.4064 -2333.8090 -179.6647 31.4501 7.5910 87.2696 -11.4006 -12.7024 -786.3958 -834.6176 -719.6358 -11.8734 -3.6716 -67.8757 0 -2518.6118026 5.881E-9 1.956E-5 7.1233359,0.3464221,-7.469758,-0.1144084,2.8010044,3.6002731 C01 [X(C6H13Cl2O3P1S2)] -0.4235187 2.0088229 0.0545902 @ -0.000002866 -0.000036603 0.000010964 0.000001000 -0.000019697 0.000019542 -0.000030800 0.000018565 -0.000021154 0.000017663 0.000027183 -0.000028348 0.000068664 -0.000003066 0.000078496 -0.000017393 -0.000036975 0.000009128 -0.000059495 -0.000001794 -0.000015310 0.000016395 0.000001510 -0.000009705 -0.000002931 0.000002803 -0.000002759 0.000038284 -0.000008627 -0.000002429 0.000027112 -0.000000572 0.000013063 -0.000003949 -0.000019773 -0.000026554 -0.000003664 0.000035711 -0.000024668 -0.000028813 -0.000000574 -0.000005168 0.000003097 0.000013219 0.000001306 0.000007840 0.000006969 -0.000002969 -0.000004652 0.000012886 -0.000002291 -0.000001045 -0.000005681 -0.000014575 -0.000002658 0.000005256 0.000011156 0.000003255 0.000018670 0.000001294 -0.000004350 0.000002590 0.000002800 -0.000003819 -0.000001106 -0.000011441 -0.000013158 -0.000011925 -0.000000125 -0.000007505 -0.000005465 0.000000172 0.000001194 -0.000001485 0.000005779 0.000001762 0.000002533 0.000009624 0.000000833 0.000005448 0.000004172 286.07216099999994 AuxInfo=1/0/N:13,14,12,10,11,9,1,2,8,6,7,5,4,3/E:(1,2)(4,5)(7,8)(10,11)/CRV:12.4,13.1/rA:27ClClSS1P4OOOCCCCCCHHHHHHHHHHHHH/rB:;;;s3s4;s5;s5;;s3;s6;s7;s8s9;s1s10;s2s11;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000229480 EM64L-G09RevD.01 5-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C6H13Cl2O3PS2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 286.07216099999994 0 1 AuxInfo=1/0/N:13,14,12,10,11,9,1,2,8,6,7,5,4,3/E:(1,2)(4,5)(7,8)(10,11)/CRV:12.4,13.1/rA:27ClClSS1P4OOOCCCCCCHHHHHHHHHHHHH/rB:;;;s3s4;s5;s5;;s3;s6;s7;s8s9;s1s10;s2s11;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25714.inp" -scrdir="/scratch/" chk=000229480-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 000229480 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 35 35 32 32 31 16 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 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 3 3 0 0 1 0 0 0 0 0 0 0 0 0 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 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| 0.000439 0.000084 0.096737 0.032241 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.367888e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1616.2259977749 206 448 206 77 77 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 27 27 27 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 0 286.07216099999994 AuxInfo=1/0/N:13,14,12,10,11,9,1,2,8,6,7,5,4,3/E:(1,2)(4,5)(7,8)(10,11)/CRV:12.4,13.1/rA:27ClClSS1P4OOOCCCCCCHHHHHHHHHHHHH/rB:;;;s3s4;s5;s5;;s3;s6;s7;s8s9;s1s10;s2s11;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.984996 0.000000 5.734742 4.844087 0.000000 6.187954 6.157692 3.717442 0.000000 4.646180 4.731170 2.259738 2.062585 0.000000 3.254407 5.484423 3.084616 3.272877 1.739904 0.000000 4.296770 3.232919 3.193278 3.222974 1.763224 2.633495 0.000000 5.259346 6.363706 3.241590 6.371772 4.608031 4.032586 5.268762 0.000000 4.947201 3.976252 1.921758 5.147446 3.218247 3.417589 3.299070 2.488852 0.000000 2.817117 6.232841 4.535243 3.698164 2.782473 1.484065 3.296719 5.289778 4.786743 0.000000 5.644867 2.819033 3.885002 3.552377 2.768894 4.037877 1.481045 6.392187 4.145900 4.629743 0.000000 4.210730 5.058876 2.882204 5.807550 3.829323 3.276907 4.088020 1.465471 1.533123 4.505001 5.241712 0.000000 1.885337 5.751088 5.317474 4.704234 3.592533 2.491186 3.317469 5.867883 5.100137 1.522168 4.581312 4.808207 0.000000 5.804470 1.885865 4.973324 5.024582 4.064875 5.010438 2.414491 7.047924 4.698266 5.467517 1.516398 5.740224 5.005913 0.000000 4.620350 2.938938 2.490219 5.066927 3.112622 3.442498 2.607588 3.458472 1.102828 4.640811 3.362089 2.210471 4.678554 3.691892 0.000000 5.954683 4.210137 2.404886 5.928395 4.133175 4.489723 4.181384 2.731206 1.104369 5.882726 4.775474 2.190887 6.191468 5.224985 1.805732 0.000000 2.941894 7.172396 5.055945 4.424321 3.598513 2.058581 4.318904 5.277013 5.288706 1.101672 5.689109 4.722189 2.181876 6.528522 5.314430 6.361230 0.000000 3.803401 6.578474 4.862968 3.070039 2.821223 2.133075 3.447813 6.121322 5.440877 1.110638 4.553058 5.378568 2.166828 5.529632 5.255384 6.509826 1.803097 0.000000 6.084179 3.800868 4.561898 3.192010 3.069029 4.376477 2.121348 7.212019 5.098957 4.716018 1.109108 6.118339 4.730790 2.159936 4.389308 5.773983 5.795185 4.382068 0.000000 6.388012 2.937763 3.443623 3.632752 2.926090 4.430130 2.138058 6.233159 3.919521 5.274434 1.106679 5.226533 5.432259 2.177468 3.289892 4.346869 6.271368 5.209910 1.801423 0.000000 3.227240 5.220035 3.132899 5.348035 3.392633 2.423720 3.698439 2.139007 2.183102 3.494551 5.038763 1.106388 3.796389 5.590899 2.542136 3.107888 3.665682 4.442469 5.796542 5.225802 0.000000 4.305110 5.057282 3.847997 6.777318 4.746689 4.140410 4.686475 2.049993 2.152537 5.212182 5.773842 1.104541 5.240304 6.006422 2.549893 2.512970 5.417199 6.157507 6.723063 5.807382 1.797926 0.000000 2.429852 4.799154 5.082643 4.496112 3.320626 2.722320 2.550983 6.024966 4.802120 2.185572 3.670321 4.806220 1.099246 3.950163 4.179591 5.850968 3.099228 2.592972 3.856280 4.604538 3.940062 5.194338 0.000000 2.424245 6.602493 6.357598 5.292421 4.503759 3.444492 4.224149 6.884153 6.201772 2.170121 5.348397 5.869515 1.101647 5.699942 5.759840 7.292581 2.569163 2.480228 5.328349 6.273864 4.831556 6.263909 1.818997 0.000000 6.858109 2.426055 5.771219 5.574233 4.915988 6.009711 3.383928 8.029648 5.619759 6.430102 2.166730 6.757694 5.980354 1.100781 4.641507 6.031985 7.511158 6.376371 2.464564 2.572669 6.661107 7.015556 4.909405 6.591020 0.000000 5.191106 2.429078 5.523235 5.337255 4.330870 4.946635 2.588845 7.277891 5.095920 5.139720 2.180495 5.894263 4.409962 1.099486 4.054122 5.753107 6.188617 5.243099 2.594263 3.096620 5.581950 6.086596 3.314218 4.982578 1.812298 0.000000 5.455841 6.655380 2.816916 5.743929 4.175690 3.675494 5.146247 0.992647 2.715861 4.973226 6.268101 2.007867 5.789681 7.118335 3.722457 3.065695 4.924596 5.692102 6.983795 6.070568 2.384383 2.875917 5.998930 6.784534 8.079474 7.390513 0.000000 C6H13Cl2O3PS2 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 0 286.07216099999994 AuxInfo=1/0/N:13,14,12,10,11,9,1,2,8,6,7,5,4,3/E:(1,2)(4,5)(7,8)(10,11)/CRV:12.4,13.1/rA:27ClClSS1P4OOOCCCCCCHHHHHHHHHHHHH/rB:;;;s3s4;s5;s5;;s3;s6;s7;s8s9;s1s10;s2s11;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3082328 0.2694761 0.2628268 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= 8515 NPrTT= 39109 LenC2= 7344 LenP2D= 21318. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 6.57D-03 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 197 197 197 197 197 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -2518.27556106157 -2518.29530305417 -0.019741992602 -2518.38782000588 -0.092516951714 -2516.51149107424 1.876328931641 -2518.53530308189 -2.023812007648 -2518.57068639787 -0.035383315981 -2518.60848542922 -0.037799031347 -2518.61112756456 -0.002642135340 -2518.61170111449 -0.000573549927 -2518.61173244642 -0.000031331934 -2518.61173566563 -0.000003219207 -2518.61179148732 -0.000055821687 -2518.61179164482 -0.000000157508 -2518.61179157612 0.000000068701 -2518.61179224356 -0.000000667440 -2518.61179227342 -0.000000029855 -2518.61179227503 -0.000000001615 -2518.61179227513 -0.000000000100 -2518.61179227520 -0.000000000065 -2518.61179227519 0.000000000003 -2518.61179228 20 2.510607667218e+03 -9.201284203952e+03 2.555838746684e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=231886669. IVT= 148720 IEndB= 148720 NGot= 939524096 MDV= 712072196 LenX= 712072196 LenY= 712029319 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= 21321 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 939523616 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=231746164. 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 1.18D-14 1.19D-09 XBig12= 4.55D+02 8.23D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 1.18D-14 1.19D-09 XBig12= 2.02D+02 3.08D+00. 81 vectors produced by pass 2 Test12= 1.18D-14 1.19D-09 XBig12= 1.42D+00 3.06D-01. 81 vectors produced by pass 3 Test12= 1.18D-14 1.19D-09 XBig12= 6.66D-04 2.26D-03. 61 vectors produced by pass 4 Test12= 1.18D-14 1.19D-09 XBig12= 7.87D-08 2.22D-05. 7 vectors produced by pass 5 Test12= 1.18D-14 1.19D-09 XBig12= 4.02D-12 1.83D-07. 3 vectors produced by pass 6 Test12= 1.18D-14 1.19D-09 XBig12= 7.42D-16 3.87D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 395 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 156.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 132.825 9.180 194.168 4.934 19.049 143.190 205.442 28.916 426.379 19.359 62.678 268.032 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1461.200S Fri Jan 5 11:54:20 2018 -100.70451 -100.69650 -88.12188 -88.08464 -76.51287 -18.82113 -18.82005 -18.75454 -9.99142 -9.98796 -9.98213 -9.97227 -9.94503 -9.94303 -9.18313 -9.17510 -7.72190 -7.68513 -7.00906 -7.00104 -6.99531 -6.99488 -6.98717 -6.98694 -6.48335 -5.74586 -5.74011 -5.73117 -5.71150 -5.69792 -5.69750 -4.69987 -4.69959 -4.69872 -0.98483 -0.95541 -0.92277 -0.79212 -0.78385 -0.74553 -0.71325 -0.69209 -0.68346 -0.64670 -0.60239 -0.58030 -0.55925 -0.53410 -0.49121 -0.46663 -0.45574 -0.45305 -0.44309 -0.43028 -0.41573 -0.41021 -0.40684 -0.39160 -0.38750 -0.38164 -0.36676 -0.36453 -0.34343 -0.33433 -0.31149 -0.30940 -0.28757 -0.27786 -0.27287 -0.26987 -0.26620 -0.26195 -0.25993 -0.24801 -0.23395 -0.23174 -0.21575 -0.12123 -0.05570 -0.05355 -0.04592 -0.03949 -0.02903 0.00886 0.05194 0.05839 0.06659 0.08433 0.08819 0.09784 0.10113 0.11712 0.12277 0.13511 0.14087 0.14572 0.15064 0.16213 0.16606 0.16660 0.18429 0.18765 0.20686 0.23039 0.23622 0.25377 0.25647 0.26538 0.28310 0.28790 0.29053 0.29397 0.30114 0.30396 0.30710 0.32810 0.34184 0.36120 0.36819 0.38861 0.41232 0.42648 0.45372 0.47087 0.49276 0.51727 0.55766 0.56714 0.57605 0.58214 0.59632 0.61256 0.62372 0.64453 0.65278 0.65576 0.68767 0.69838 0.71847 0.72758 0.73845 0.76814 0.77528 0.78130 0.78666 0.81679 0.83853 0.85054 0.87933 0.88516 0.88861 0.91417 0.92441 0.93442 0.97451 0.99791 1.03420 1.05352 1.06557 1.07357 1.08117 1.08770 1.12262 1.14788 1.16838 1.19978 1.21695 1.24758 1.26196 1.50801 1.60157 1.63222 4.59533 4.63696 4.67495 5.10362 5.11551 5.11745 5.12510 5.17439 5.20867 5.88810 5.89652 5.90524 5.91108 5.92042 5.92500 6.24081 7.26646 7.35050 8.63537 8.64245 22.42237 22.42564 22.46665 22.55821 22.56861 22.60608 41.40501 41.46813 41.47677 166.60469 191.45581 191.57795 217.50591 217.51364 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 Cl Cl S S P O O O C C C C C C H H H H H H H H H H H H H -0.045478 -0.049692 0.047019 -0.212495 0.553716 -0.450494 -0.470425 -0.439337 -0.640979 -0.222551 -0.193290 -0.282073 -0.544948 -0.556958 0.300335 0.284746 0.264570 0.230042 0.244518 0.249947 0.260097 0.229286 0.293903 0.262602 0.265052 0.277405 0.345482 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 Cl Cl S S P O O O C C C C C C -0.045478 -0.049692 0.047019 -0.212495 0.553716 -0.450494 -0.470425 -0.093856 -0.055899 0.272061 0.301176 0.207310 0.011558 -0.014500 0.00000 -9.22862740e-01 -1.65141055e+00 7.98883621e-01 1.32824816e+02 9.18029423e+00 1.94167941e+02 4.93390294e+00 1.90488587e+01 1.43190404e+02 -9.4664 -7.1396 -0.0023 -0.0022 -0.0015 2.2785 17.5495 26.2785 37.1999 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 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 17.4131 26.0402 37.1671 40.5342 46.5233 62.0829 72.7174 100.5630 110.3280 114.3745 121.2419 144.6530 166.2440 192.7561 242.5118 250.0439 272.9660 293.3687 317.3288 339.3032 359.6881 411.3613 441.8412 451.7275 453.5454 552.1221 572.9756 605.4497 612.6812 637.4346 668.0563 822.3685 843.2730 848.3141 912.7097 932.3565 940.3263 984.1658 996.0886 1010.7587 1035.0943 1059.6263 1079.6754 1152.9900 1168.0218 1173.4098 1201.2293 1220.9702 1229.4197 1281.4303 1296.6795 1303.4206 1337.1075 1357.0563 1364.0593 1377.5560 1411.3483 1429.5665 1432.7820 1445.8737 1457.6106 1460.3397 2974.3589 2978.0204 3005.1903 3025.0854 3046.4576 3055.3066 3064.5203 3073.5633 3094.7791 3109.3183 3146.1145 3147.0664 3534.5577 10.4646 7.4485 6.2170 6.2819 9.3021 5.8798 5.1587 8.4889 4.8369 6.2771 7.1670 4.5757 4.5092 4.2309 4.5137 5.7532 2.5734 3.1070 4.4281 3.7892 1.2560 4.1407 3.3195 3.4537 4.2164 10.3215 4.3061 5.4755 5.0424 5.4569 7.4156 2.0914 2.8222 2.5932 1.9519 2.1777 2.1711 1.8197 1.9553 1.9970 2.5765 2.5147 2.5625 1.1240 1.1594 1.1985 1.2324 1.1577 1.1560 1.2336 1.1856 1.1703 1.1647 1.2358 1.3029 1.2037 1.1006 1.1030 1.0958 1.0751 1.0743 1.0793 1.0664 1.0576 1.0597 1.0586 1.1000 1.0581 1.0625 1.1044 1.0973 1.1073 1.1092 1.1099 1.0656 0.0019 0.0030 0.0051 0.0061 0.0119 0.0134 0.0161 0.0506 0.0347 0.0484 0.0621 0.0564 0.0734 0.0926 0.1564 0.2119 0.1130 0.1575 0.2627 0.2570 0.0957 0.4128 0.3818 0.4152 0.5110 1.8538 0.8329 1.1826 1.1152 1.3064 1.9499 0.8334 1.1824 1.0995 0.9580 1.1154 1.1311 1.0384 1.1430 1.2020 1.6265 1.6635 1.7599 0.8804 0.9320 0.9723 1.0478 1.0169 1.0295 1.1935 1.1745 1.1714 1.2268 1.3409 1.4283 1.3458 1.2917 1.3281 1.3254 1.3243 1.3448 1.3561 5.5583 5.5264 5.6385 5.7076 6.0152 5.8192 5.8789 6.1472 6.1920 6.3071 6.4689 6.4767 7.8438 1.2999 1.1136 2.8527 0.8578 1.2966 0.8249 4.7253 0.9599 1.8906 0.7026 4.3966 6.3099 3.9672 2.5755 6.7444 4.4066 7.4344 4.2937 6.6755 3.9684 129.1178 0.4647 16.5265 15.4121 27.6414 80.7566 19.4310 29.1853 39.4673 92.4370 125.5466 4.5311 97.0101 80.8609 71.3802 113.1277 42.4757 49.7129 41.3890 22.3340 49.4963 27.9123 23.1159 17.1145 2.8785 8.0179 13.8137 2.2036 1.8911 8.8960 16.1939 24.3049 33.7139 10.5000 3.3597 16.7176 16.8603 10.0483 20.0004 13.7911 20.2112 12.2370 23.7334 25.7619 15.1641 0.8835 4.5605 16.8573 20.6648 12.4896 3.8489 1.3645 4.2409 9.4190 4.1926 17 17 16 16 15 8 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.21 0.08 0.06 0.21 -0.10 0.33 0.04 -0.02 -0.09 0.05 -0.03 -0.04 0.02 -0.01 -0.06 -0.01 0.00 0.00 -0.03 0.02 -0.09 0.03 0.00 -0.10 0.03 -0.01 -0.10 -0.05 0.02 0.06 -0.06 0.15 -0.15 0.03 0.00 -0.10 -0.14 0.05 0.04 -0.02 -0.06 -0.08 0.04 -0.01 -0.09 0.02 -0.01 -0.10 -0.04 0.03 0.13 -0.01 0.01 0.06 -0.14 0.19 -0.37 -0.01 0.36 -0.05 0.03 0.00 -0.09 0.02 0.01 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