Gaussian 09 GINC-KIMIK2021 CBGUSER 000221965 EM64L-G09RevD.01 1-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 163.5374 0 1 AuxInfo=1/0/N:7,8,5,6,10,11,4,9,1,3,2/E:(1,2)(3,4)/CRV:8.3,10.1/rA:24ClOO1CCCCCC3CCHHHHHHHHHHHHH/rB:;;s2;s4;s4;s5;s6s7;s2s3;s9;s1s10;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22785.inp" -scrdir="/scratch/" chk=000221965.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 000221965 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 35 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 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 (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 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 10 10 10 11 11 11 4 9 9 5 6 12 7 13 14 8 15 16 8 17 18 19 20 10 11 21 22 23 24 1.7912 1.4776 1.369 1.2091 1.5347 1.5343 1.1076 1.5388 1.1027 1.1076 1.5368 1.1067 1.1023 1.5412 1.1021 1.1046 1.1022 1.1045 1.505 1.52 1.1151 1.1151 1.1081 1.1081 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 2 2 2 5 5 6 4 4 4 7 7 13 4 4 4 8 8 15 5 5 5 8 8 17 6 6 6 7 7 19 2 2 3 9 9 9 11 11 21 1 1 1 10 10 23 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 9 5 6 12 6 12 12 7 13 14 13 14 14 8 15 16 15 16 16 8 17 18 17 18 18 7 19 20 19 20 20 3 10 10 11 21 22 21 22 22 10 23 24 23 24 24 118.4159 104.0981 108.3989 107.7866 108.4577 114.0373 113.5106 106.8009 110.868 110.1702 111.5515 111.2128 106.2915 105.8061 109.9106 111.8468 110.8783 112.1464 106.3165 107.03 111.394 110.3466 111.2875 110.4126 106.4151 106.5558 111.4459 110.524 111.4387 110.5682 106.3696 122.6014 108.6333 128.7645 110.9815 109.7082 109.6445 111.1294 111.1384 104.0186 108.3351 108.012 108.0203 112.1527 112.1501 108.0141 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 4 4 2 2 2 6 6 6 12 12 12 2 2 2 5 5 5 12 12 12 4 4 4 13 13 13 14 14 14 4 4 4 15 15 15 16 16 16 5 5 5 17 17 17 18 18 18 2 2 2 3 3 3 9 9 9 21 21 21 22 22 22 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 4 4 4 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 5 6 12 3 10 7 13 14 7 13 14 7 13 14 8 15 16 8 15 16 8 15 16 8 17 18 8 17 18 8 17 18 7 19 20 7 19 20 7 19 20 6 19 20 6 19 20 6 19 20 11 21 22 11 21 22 1 23 24 1 23 24 1 23 24 -152.2932 92.3939 -30.8513 0.855 -179.442 -119.0408 119.2399 1.8613 -3.7694 -125.4886 117.1327 123.7733 2.054 -115.3246 129.2747 9.5078 -108.3409 16.8387 -102.9281 139.2232 -111.0043 129.2289 11.3802 -10.8017 -132.6585 109.3728 110.4848 -11.372 -129.3407 -131.037 107.1061 -10.8626 -23.3708 -145.1369 96.8044 95.7587 -26.0074 -144.0661 -145.5637 92.6702 -25.3885 21.3016 143.0722 -98.8451 143.2253 -95.004 23.0787 -98.8307 22.94 141.0227 -179.1964 -56.0029 57.6428 0.4828 123.6763 -122.6781 -179.8094 61.0707 -60.6808 57.8186 -61.3012 176.9472 -57.5126 -176.6325 61.616 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 144 144 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 22847 LenC2= 4241 LenP2D= 14345. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 2.82D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Using GEDIIS/GDIIS optimizer. local minimum Step number 142 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00018 0.00097 0.00345 0.00496 0.00574 0.01586 0.01900 0.02127 0.03739 0.03922 0.03958 0.04601 0.04649 0.04718 0.04920 0.05019 0.05230 0.05303 0.05499 0.05692 0.05827 0.06560 0.06684 0.06868 0.06933 0.07140 0.07476 0.08936 0.09255 0.09524 0.10832 0.12691 0.13570 0.13959 0.15959 0.17291 0.19913 0.20214 0.21871 0.22188 0.22765 0.25385 0.25984 0.26225 0.27483 0.27977 0.29668 0.30101 0.30506 0.31222 0.32003 0.32120 0.32594 0.32699 0.32793 0.32936 0.33166 0.33187 0.33278 0.33381 0.33484 0.33641 0.33840 0.36360 0.44550 0.72975 RFO step: Lambda=-1.30763068D-08. 1 2 0.00115147 0.00000093 0.00000070 0.00000007 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 3.56916 2.86170 2.62349 2.37224 2.90498 2.93919 2.08422 2.92694 2.09332 2.08407 2.95486 2.08526 2.08641 2.93705 2.08614 2.08987 2.08588 2.09070 2.88015 2.89138 2.08794 2.08927 2.07572 2.07551 2.03658 1.84316 1.92291 1.86235 1.84945 2.00756 1.97407 1.81266 1.89404 1.95327 1.92031 1.99422 1.88694 1.85315 1.91506 1.92650 1.95420 1.95402 1.86171 1.80109 1.97060 1.91134 1.96937 1.92701 1.88372 1.83585 1.95879 1.92095 1.96150 1.91459 1.87252 2.16573 1.92902 2.18843 1.93649 1.90320 1.90025 1.93555 1.93259 1.85351 1.90454 1.84938 1.85084 1.96570 1.96542 1.92058 -2.84624 1.44710 -0.70220 0.00349 3.14109 -1.48453 2.75592 0.67511 0.55568 -1.48706 2.71532 2.75015 0.70741 -1.37339 1.78824 -0.32684 -2.37366 -0.19759 -2.31266 1.92370 -2.41240 1.75571 -0.29112 -0.69843 -2.82998 1.35384 1.32589 -0.80566 -2.90503 -2.83116 1.32047 -0.77889 -0.23463 -2.37260 1.82653 1.85509 -0.28287 -2.36693 -2.33820 1.80702 -0.27704 0.57314 2.70936 -1.49230 2.70552 -1.44145 0.64008 -1.46808 0.66813 2.74966 -3.09754 -0.96072 1.05449 0.04000 2.17683 -2.09115 -3.13680 1.09778 -1.08656 1.02845 -1.02015 3.07870 -1.02461 -3.07321 1.02563 0.00000 0.00003 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00003 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 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 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00003 0.00002 0.00000 0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00002 -0.00004 0.00005 -0.00004 0.00002 0.00000 0.00004 -0.00005 0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00011 0.00012 0.00013 0.00000 -0.00001 0.00006 0.00007 0.00006 0.00002 0.00003 0.00003 0.00003 0.00004 0.00003 -0.00004 -0.00011 -0.00011 -0.00003 -0.00010 -0.00011 -0.00004 -0.00011 -0.00012 0.00000 -0.00005 -0.00005 -0.00003 -0.00008 -0.00008 -0.00001 -0.00006 -0.00005 0.00003 0.00003 0.00004 0.00008 0.00008 0.00009 0.00011 0.00010 0.00012 -0.00002 -0.00002 -0.00001 0.00005 0.00005 0.00006 0.00005 0.00005 0.00006 -0.00014 -0.00015 -0.00015 -0.00015 -0.00016 -0.00016 -0.00003 -0.00004 -0.00003 -0.00003 -0.00003 -0.00002 -0.00003 -0.00004 -0.00003 0.00004 0.00010 0.00000 -0.00001 0.00006 0.00001 -0.00002 0.00002 0.00003 -0.00001 0.00009 -0.00003 -0.00003 -0.00007 -0.00003 0.00003 0.00002 -0.00004 0.00001 0.00000 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00008 0.00012 0.00004 0.00008 -0.00020 -0.00010 -0.00007 -0.00010 0.00005 0.00005 0.00005 0.00001 -0.00003 -0.00004 0.00012 -0.00019 0.00003 0.00010 -0.00003 0.00001 0.00002 0.00011 -0.00013 0.00001 -0.00017 0.00003 -0.00006 0.00018 -0.00004 0.00005 -0.00002 0.00000 0.00003 -0.00001 -0.00006 0.00007 -0.00007 0.00011 -0.00004 -0.00003 0.00001 -0.00003 -0.00001 0.00004 0.00002 -0.00010 -0.00029 -0.00027 -0.00026 -0.00031 -0.00065 -0.00063 -0.00061 -0.00044 -0.00041 -0.00039 -0.00064 -0.00062 -0.00060 0.00110 0.00136 0.00119 0.00090 0.00117 0.00100 0.00117 0.00143 0.00126 -0.00024 -0.00036 -0.00039 -0.00037 -0.00049 -0.00052 -0.00028 -0.00041 -0.00044 -0.00104 -0.00117 -0.00121 -0.00121 -0.00134 -0.00139 -0.00119 -0.00132 -0.00136 0.00080 0.00083 0.00099 0.00086 0.00089 0.00105 0.00085 0.00088 0.00104 -0.00151 -0.00164 -0.00169 -0.00155 -0.00169 -0.00173 -0.00021 -0.00019 -0.00025 -0.00008 -0.00006 -0.00012 -0.00005 -0.00003 -0.00008 0.00003 0.00007 0.00001 -0.00002 0.00006 0.00000 -0.00002 0.00003 0.00003 -0.00002 0.00009 -0.00003 -0.00002 -0.00006 -0.00003 0.00003 0.00002 -0.00004 0.00000 0.00000 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00009 0.00009 0.00006 0.00009 -0.00019 -0.00011 -0.00008 -0.00012 0.00006 0.00005 0.00005 0.00002 -0.00003 -0.00002 0.00008 -0.00014 -0.00001 0.00012 -0.00003 0.00005 -0.00003 0.00014 -0.00015 0.00001 -0.00017 0.00003 -0.00008 0.00019 -0.00002 0.00005 -0.00002 -0.00001 0.00003 -0.00001 -0.00006 0.00007 -0.00007 0.00012 -0.00005 -0.00003 0.00001 -0.00003 -0.00002 0.00004 0.00002 0.00001 -0.00018 -0.00014 -0.00026 -0.00032 -0.00060 -0.00056 -0.00055 -0.00042 -0.00038 -0.00037 -0.00062 -0.00058 -0.00057 0.00106 0.00126 0.00108 0.00087 0.00106 0.00089 0.00112 0.00132 0.00114 -0.00024 -0.00042 -0.00044 -0.00040 -0.00057 -0.00060 -0.00029 -0.00047 -0.00049 -0.00101 -0.00114 -0.00117 -0.00113 -0.00126 -0.00129 -0.00109 -0.00122 -0.00125 0.00079 0.00082 0.00099 0.00091 0.00093 0.00110 0.00090 0.00093 0.00110 -0.00165 -0.00179 -0.00184 -0.00171 -0.00185 -0.00189 -0.00024 -0.00023 -0.00027 -0.00011 -0.00010 -0.00014 -0.00008 -0.00007 -0.00011 3.56919 2.86178 2.62350 2.37223 2.90504 2.93919 2.08420 2.92697 2.09335 2.08406 2.95495 2.08522 2.08639 2.93699 2.08611 2.08990 2.08590 2.09066 2.88016 2.89138 2.08796 2.08927 2.07572 2.07552 2.03657 1.84325 1.92300 1.86240 1.84954 2.00736 1.97397 1.81258 1.89392 1.95333 1.92036 1.99427 1.88696 1.85313 1.91504 1.92658 1.95407 1.95401 1.86183 1.80107 1.97065 1.91131 1.96951 1.92686 1.88373 1.83568 1.95881 1.92087 1.96168 1.91457 1.87257 2.16571 1.92901 2.18846 1.93648 1.90314 1.90032 1.93547 1.93271 1.85347 1.90451 1.84940 1.85081 1.96568 1.96546 1.92060 -2.84623 1.44693 -0.70233 0.00323 3.14078 -1.48513 2.75535 0.67456 0.55526 -1.48744 2.71495 2.74953 0.70683 -1.37396 1.78930 -0.32558 -2.37258 -0.19672 -2.31160 1.92459 -2.41128 1.75702 -0.28998 -0.69867 -2.83040 1.35340 1.32549 -0.80624 -2.90562 -2.83146 1.32000 -0.77938 -0.23565 -2.37374 1.82535 1.85396 -0.28413 -2.36822 -2.33929 1.80580 -0.27829 0.57393 2.71017 -1.49132 2.70643 -1.44051 0.64118 -1.46718 0.66906 2.75076 -3.09919 -0.96251 1.05265 0.03829 2.17498 -2.09304 -3.13704 1.09756 -1.08683 1.02834 -1.02024 3.07856 -1.02469 -3.07328 1.02553 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000032 0.000006 0.004962 0.001151 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.720913e-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 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 10 10 10 11 11 11 4 9 9 5 6 12 7 13 14 8 15 16 8 17 18 19 20 10 11 21 22 23 24 1.8887 1.5143 1.3883 1.2553 1.5372 1.5554 1.1029 1.5489 1.1077 1.1028 1.5636 1.1035 1.1041 1.5542 1.1039 1.1059 1.1038 1.1063 1.5241 1.5301 1.1049 1.1056 1.0984 1.0983 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 2 2 2 5 5 6 4 4 4 7 7 13 4 4 4 8 8 15 5 5 5 8 8 17 6 6 6 7 7 19 2 2 3 9 9 9 11 11 21 1 1 1 10 10 23 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 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= 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 9 4 4 2 2 2 6 6 6 12 12 12 2 2 2 5 5 5 12 12 12 4 4 4 13 13 13 14 14 14 4 4 4 15 15 15 16 16 16 5 5 5 17 17 17 18 18 18 2 2 2 3 3 3 9 9 9 21 21 21 22 22 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 10 10 4 4 4 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 11 11 5 6 12 3 10 7 13 14 7 13 14 7 13 14 8 15 16 8 15 16 8 15 16 8 17 18 8 17 18 8 17 18 7 19 20 7 19 20 7 19 20 6 19 20 6 19 20 6 19 20 11 21 22 11 21 22 1 23 24 1 23 24 1 23 -163.0778 82.913 -40.2329 0.1997 179.9714 -85.0575 157.9023 38.681 31.8379 -85.2023 155.5764 157.5719 40.5317 -78.6896 102.4584 -18.7265 -136.0008 -11.3208 -132.5057 110.2199 -138.2206 100.5945 -16.6798 -40.017 -162.1462 77.5694 75.968 -46.1612 -166.4457 -162.2137 75.6572 -44.6273 -13.4435 -135.9397 104.6523 106.2891 -16.2071 -135.6151 -133.9692 103.5347 -15.8734 32.8388 155.2347 -85.5027 155.0151 -82.5889 36.6736 -84.1148 38.2812 157.5437 -177.4762 -55.0452 60.4179 2.2919 124.723 -119.814 -179.7254 62.8984 -62.2551 58.926 -58.4502 176.3963 -58.7058 -176.082 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 163.5374 AuxInfo=1/0/N:7,8,5,6,10,11,4,9,1,3,2/E:(1,2)(3,4)/CRV:8.3,10.1/rA:24ClOO1CCCCCC3CCHHHHHHHHHHHHH/rB:;;s2;s4;s4;s5;s6s7;s2s3;s9;s1s10;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.022065 0.000000 4.612498 2.262699 0.000000 6.417089 1.477556 2.738087 0.000000 7.285231 2.375501 4.116527 1.534655 0.000000 7.046498 2.442997 3.415421 1.534278 2.490004 0.000000 8.349008 3.427241 5.188827 2.467465 1.538832 2.467154 0.000000 8.373488 3.553805 4.863595 2.449518 2.476406 1.536770 1.541226 0.000000 4.064642 1.369004 1.209108 2.445915 3.619769 3.247301 4.716032 4.615191 0.000000 2.689257 2.335772 2.450655 3.734539 4.639090 4.458041 5.708499 5.750396 1.505007 0.000000 1.791243 3.682754 2.846511 4.934741 5.993540 5.589917 7.101670 7.001946 2.492761 1.520043 0.000000 6.572296 2.099921 2.378272 1.107563 2.228580 2.221818 3.279917 3.166870 2.543524 3.989403 4.945788 0.000000 7.873367 3.128864 4.503918 2.185569 1.102692 3.277858 2.197856 3.165227 4.189796 5.275104 6.527357 2.378954 0.000000 6.801356 2.310544 4.351713 2.180367 1.107555 3.217144 2.197283 3.309435 3.591372 4.282255 5.718805 2.934216 1.768562 0.000000 6.500984 2.413170 3.511977 2.176073 3.102487 1.106697 3.029330 2.190588 3.125449 4.054745 5.199361 2.997913 4.059319 3.525276 0.000000 7.339832 3.118841 3.340143 2.197187 3.365702 1.102257 3.381096 2.203125 3.544430 4.864481 5.763897 2.394840 3.949985 4.184633 1.767817 0.000000 9.347765 4.394039 6.038731 3.307614 2.195458 3.362848 1.102134 2.196236 5.656403 6.697859 8.074581 3.905510 2.354719 2.868037 4.050508 4.116432 0.000000 8.328759 3.706759 5.723289 3.136977 2.184054 3.049599 1.104575 2.187003 5.053623 5.802518 7.270433 4.105094 2.981690 2.331873 3.249493 4.073035 1.767156 0.000000 8.763476 4.215636 5.589109 3.357975 3.371351 2.194369 2.198219 1.102244 5.260270 6.245245 7.505085 4.164743 4.155899 4.018127 2.379775 2.782060 2.790421 2.365157 0.000000 9.185891 4.331884 5.305725 3.015922 3.060443 2.184445 2.188932 1.104509 5.275672 6.546295 7.706331 3.409019 3.425951 4.053455 3.040786 2.382769 2.365608 3.026952 1.766666 0.000000 2.875184 2.576277 3.169851 3.993804 4.564228 4.958339 5.748177 6.079072 2.154149 1.115089 2.185396 4.282772 5.111017 3.986616 4.645750 5.515639 6.671774 5.768645 6.621222 6.903945 0.000000 2.872566 2.587945 3.164570 3.996924 4.833952 4.414764 5.659004 5.632226 2.153376 1.115145 2.185553 4.494468 5.643652 4.428215 3.762123 4.909317 6.714272 5.577681 5.937976 6.534443 1.757671 0.000000 2.379912 4.035083 2.850277 5.143781 6.179439 5.989588 7.430282 7.395906 2.786955 2.192878 1.108110 4.935844 6.537050 5.950123 5.786331 6.093001 8.322803 7.716438 8.025496 8.000086 2.566092 3.121243 0.000000 2.380051 4.041096 2.839992 5.143800 6.383580 5.536122 7.358517 7.023500 2.783853 2.192871 1.108143 5.121056 6.967745 6.259706 5.087421 5.535237 8.355855 7.570930 7.458328 7.674234 3.121225 2.568243 1.793147 0.000000 2.8549211 0.3147071 0.3050371 -9.95408 -9.92549 -9.89586 -9.89443 -9.89412 -9.89283 -9.17026 -6.99575 -6.98208 -6.98195 -1.03144 -0.94922 -0.79902 -0.76718 -0.70916 -0.65684 -0.65238 -0.58487 -0.53567 -0.51745 -0.49778 -0.46807 -0.45055 -0.43975 -0.41641 -0.40804 -0.39714 -0.37498 -0.37356 -0.36356 -0.34630 -0.32766 -0.32400 -0.31625 -0.30450 -0.30241 -0.28627 -0.27836 -0.25830 -0.25397 -0.25015 -0.23313 -0.03920 0.00821 0.04520 0.07941 0.08829 0.09139 0.10746 0.11346 0.12035 0.12892 0.13100 0.14398 0.14743 0.15639 0.16140 0.18088 0.19600 0.20582 0.21298 0.21638 0.23958 0.24080 0.25367 0.25524 0.26260 0.26782 0.27287 0.28585 0.29324 0.29550 0.29845 0.30260 0.32388 0.35348 0.36869 0.38619 0.39317 0.40530 0.40828 0.41675 0.42172 0.44179 0.45861 0.46157 0.50402 0.52710 0.54358 0.55309 0.58084 0.61437 0.64902 0.66721 0.69288 0.73226 0.74010 0.80197 0.83705 0.85348 0.87211 0.87519 0.92220 0.93195 0.95304 0.98285 0.99178 1.00418 1.02712 1.04642 1.05246 1.07395 1.08550 1.10655 1.11525 1.12683 1.16907 1.22059 1.28016 1.37274 1.39699 1.46001 1.67329 1.76206 5.90233 5.90783 5.92077 8.70379 22.39254 22.44754 22.52309 22.58089 22.60636 22.63306 22.66866 22.68499 41.52108 41.54964 217.58980 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 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 -100.68979 -18.79867 -18.76474 -10.03007 -9.95675 -9.95408 -9.92549 -9.89586 -9.89443 -9.89412 -9.89283 -9.17026 -6.99575 -6.98208 -6.98195 -1.03144 -0.94922 -0.79902 -0.76718 -0.70916 -0.65684 -0.65238 -0.58487 -0.53567 -0.51745 -0.49778 -0.46807 -0.45055 -0.43975 -0.41641 -0.40804 -0.39714 -0.37498 -0.37356 -0.36356 -0.34630 -0.32766 -0.32400 -0.31625 -0.30450 -0.30241 -0.28627 -0.27836 -0.25830 -0.25397 -0.25015 -0.23313 -0.03920 0.00821 0.04520 0.07941 0.08829 0.09139 0.10746 0.11346 0.12035 0.12892 0.13100 0.14398 0.14743 0.15639 0.16140 0.18088 0.19600 0.20582 0.21298 0.21638 0.23958 0.24080 0.25367 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-0.02633 -0.13782 -0.17719 0.21966 0.01472 -0.20019 0.02648 -0.07575 -0.03863 -0.05241 -0.00238 -0.14957 -0.00438 -0.00081 0.06881 -0.01795 -0.00646 0.01417 -0.00359 -0.00647 1 Cl 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 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 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 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0.85852 0.76090 0.85979 0.85420 1.13236 0.85928 0.94905 0.89108 0.99137 1.22302 1.22591 0.14130 0.41871 0.43699 1.13244 0.85923 0.97269 0.83477 1.31072 1.05638 1.04741 0.43857 0.26931 0.29887 1.17449 0.81400 0.75301 0.55105 0.73208 0.88643 0.91985 -0.01424 0.04365 0.14210 1.17427 0.81420 0.72645 0.62995 0.87661 0.88575 0.91492 0.10831 0.16035 0.19332 1.17428 0.81421 0.72829 0.61318 0.87568 0.90638 0.89333 0.10334 0.18926 0.16029 1.17429 0.81428 0.72674 0.59874 0.89448 0.86722 0.90217 0.16623 0.10061 0.19892 1.17429 0.81425 0.72604 0.60879 0.87217 0.86594 0.92489 0.11808 0.10081 0.24738 1.17455 0.81397 0.80782 0.20667 0.86172 0.81784 0.80257 0.03751 0.10144 0.12411 1.17422 0.81418 0.72434 0.63437 0.85176 0.92091 0.92516 0.05342 0.18404 0.19547 1.17434 0.81420 0.72971 0.76569 0.80225 0.91464 0.91803 0.08009 0.18805 0.21359 0.51374 0.21733 0.51617 0.26394 0.50934 0.24443 0.51031 0.26483 0.51493 0.24164 0.51709 0.25684 0.51636 0.26052 0.51638 0.25975 0.51663 0.26055 0.50028 0.23477 0.50029 0.23639 0.50676 0.21813 0.50672 0.21818 2.9471 0.3494 -0.1814 2.9732 -79.8278 -74.7784 -73.5920 1.0009 -1.3597 3.5356 -3.7617 1.2877 2.4740 1.0009 -1.3597 3.5356 157.9741 -10.5035 19.8649 31.4040 -19.2411 27.5061 34.3910 -1.3479 3.7956 -5.6836 -4341.9802 -373.5660 -275.6972 189.6154 -185.7634 114.8394 25.8991 -112.4759 29.2535 -728.7653 -710.4322 -113.8994 18.5792 -29.5124 35.0690 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.5374 AuxInfo=1/0/N:7,8,5,6,10,11,4,9,1,3,2/E:(1,2)(3,4)/CRV:8.3,10.1/rA:24ClOO1CCCCCC3CCHHHHHHHHHHHHH/rB:;;s2;s4;s4;s5;s6s7;s2s3;s9;s1s10;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.185000 0.000000 4.698827 2.335963 0.000000 6.590281 1.514348 2.789647 0.000000 7.553533 2.430815 4.245114 1.537250 0.000000 7.203873 2.517343 3.317574 1.555350 2.469328 0.000000 7.997145 3.061494 5.028321 2.429548 1.548869 2.476659 0.000000 8.220104 3.393121 4.777307 2.493851 2.431789 1.563642 1.554219 0.000000 4.188866 1.388292 1.255337 2.471650 3.708684 3.221012 4.381738 4.431336 0.000000 2.793139 2.394576 2.472804 3.808554 4.789517 4.523011 5.295794 5.534696 1.524112 0.000000 1.888719 3.739982 2.827864 4.987001 6.138505 5.591326 6.717577 6.781693 2.516305 1.530052 0.000000 6.709060 2.114202 2.488536 1.102923 2.239187 2.232026 3.417317 3.381024 2.584632 4.037333 4.982663 0.000000 8.484228 3.367987 4.825112 2.161486 1.107736 2.905994 2.191156 2.796646 4.513688 5.718305 6.979766 2.460789 0.000000 7.279729 2.529046 4.511225 2.201109 1.102844 3.423105 2.240305 3.428195 3.795971 4.633266 6.022966 2.734717 1.789687 0.000000 6.530004 2.511088 3.003245 2.189810 3.295940 1.103470 3.136813 2.225653 2.884500 4.016335 4.977640 2.840415 3.915533 4.096660 0.000000 7.842016 3.357114 3.544588 2.198672 3.145654 1.104082 3.333580 2.225987 3.813550 5.232907 6.113391 2.391304 3.236988 4.148800 1.770744 0.000000 8.991116 4.103305 6.097679 3.414395 2.224579 3.437814 1.103938 2.228468 5.451207 6.321525 7.771478 4.302446 2.492158 2.729759 4.158683 4.151626 0.000000 7.348875 2.859149 5.020981 2.805737 2.183174 2.924190 1.105912 2.199419 4.159952 4.785576 6.262874 3.881358 3.091602 2.495824 3.234119 3.951838 1.787007 0.000000 8.344641 3.949597 5.285398 3.361418 3.395728 2.229195 2.222759 1.103802 4.884519 5.812901 7.029807 4.298848 3.867756 4.288419 2.411328 2.883379 2.753808 2.454780 0.000000 9.226791 4.287445 5.481030 3.121610 2.883420 2.203602 2.190606 1.106349 5.296785 6.509610 7.711119 3.787890 2.817161 3.940412 3.032787 2.373207 2.443119 3.082812 1.779938 0.000000 2.968965 2.617026 3.190055 4.063234 4.759704 5.048458 5.383070 5.911602 2.154698 1.104890 2.183558 4.283030 5.690980 4.351775 4.724428 5.817768 6.317574 4.833170 6.276791 6.871886 0.000000 2.964587 2.655546 3.164186 4.090646 4.963500 4.535630 5.141198 5.346826 2.153036 1.105593 2.181950 4.566238 5.982498 4.874873 3.880461 5.364024 6.145239 4.462088 5.425010 6.398860 1.767672 0.000000 2.432039 4.087913 2.857230 5.188215 6.347823 5.962992 7.147114 7.246758 2.824401 2.200167 1.098424 4.958528 7.076940 6.177144 5.491929 6.366276 8.185999 6.811859 7.631400 8.095695 2.550595 3.111779 0.000000 2.433161 4.109270 2.822305 5.205106 6.500356 5.522082 6.959268 6.780509 2.819023 2.199891 1.098315 5.204119 7.312758 6.559146 4.766348 5.940796 8.047232 6.545628 6.930199 7.685559 3.112588 2.550010 1.799918 0.000000 2.5346251 0.3192495 0.3075468 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= 139 139 139 139 139 MxSgAt= 24 MxSgA2= 24. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 22847 LenC2= 4247 LenP2D= 14352. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 2.19D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 140 140 140 140 140 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -922.221768496302 -922.218838962320 0.002929533983 -922.386087237242 -0.167248274922 -922.324725685814 0.061361551427 -922.469077879026 -0.144352193211 -922.476478267926 -0.007400388901 -922.476813707540 -0.000335439614 -922.476836632527 -0.000022924987 -922.476839943907 -0.000003311380 -922.476788384681 0.000051559226 -922.476788551398 -0.000000166717 -922.476788529625 0.000000021773 -922.476788601673 -0.000000072048 -922.476788611542 -0.000000009869 -922.476788611741 -0.000000000198 -922.476788611790 -0.000000000049 -922.476788611778 0.000000000012 -922.476788612 17 9.194878942345e+02 -3.558531391586e+03 1.023728433669e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56108794. IVT= 82534 IEndB= 82534 NGot= 939524096 MDV= 884939543 LenX= 884939543 LenY= 884918366 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.15946709e+00 1.37459649e-01 -7.13763965e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 17 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.028556071 0.015480871 -0.016625223 -0.000082375 0.013691379 -0.009043160 -0.012844376 -0.053956045 0.043670333 -0.004875354 0.004815255 0.002316944 0.004510117 0.007313125 0.007028843 0.000901422 -0.010586708 -0.001576253 0.009119746 0.007162305 -0.005202370 0.008775963 -0.006909269 -0.002550748 0.005628394 0.041511878 -0.034717459 -0.002871369 0.007209858 -0.006242822 0.013745103 -0.018989489 0.017868812 0.001696358 -0.000129096 -0.002752806 0.000791187 -0.000826663 0.001605133 -0.000563795 -0.003699430 0.001504066 -0.000335834 0.003329372 0.001503474 -0.000445217 -0.001026613 0.000544591 0.002005988 0.000524715 -0.000394975 -0.000653563 -0.000093088 -0.000804828 0.001169606 -0.001057871 -0.001140664 0.000186463 -0.000121914 0.001716867 -0.000156670 -0.006149165 0.001386011 -0.000675524 -0.002417850 0.005714633 0.002108418 -0.000020387 -0.004804171 0.001421383 0.004944830 0.000995772 0.053956045 0.012520925 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -922.490749514000 -922.490774784482 -0.000025270482 -922.490774725671 0.000000058811 -922.490774823611 -0.000000097941 -922.490774837978 -0.000000014367 -922.490774841146 -0.000000003168 -922.490774841441 -0.000000000295 -922.490774841441 0.000000000000 -922.490774841 8 9.189292572469e+02 -3.547159526884e+03 1.018390277510e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56108794. IVT= 82534 IEndB= 82534 NGot= 939524096 MDV= 884939543 LenX= 884939543 LenY= 884918366 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= 10440 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 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 -100.686626 -18.808523 -18.767780 -10.037094 -9.963758 -9.960096 -9.930004 -9.902795 -9.901841 -9.898306 -9.896736 -9.165346 -6.991089 -6.977477 -6.977291 -1.011974 -0.935586 -0.777775 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6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 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 1 Cl 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 0.74383 1.22404 0.97396 1.01223 1.08174 0.92668 1.79248 1.79770 1.79730 0.22857 0.22819 0.22825 0.78751 0.85392 0.84854 0.79205 0.88034 0.87159 1.13242 0.85925 0.95124 0.90767 0.98807 1.20664 1.21646 0.16714 0.41105 0.43365 1.13254 0.85915 0.97555 0.86069 1.29803 1.03786 1.03898 0.44661 0.26868 0.33331 1.17455 0.81399 0.75230 0.57593 0.75006 0.87209 0.89192 0.00707 0.04231 0.14161 1.17430 0.81419 0.72660 0.64088 0.88102 0.89743 0.88643 0.12236 0.18967 0.11938 1.17431 0.81423 0.72748 0.62044 0.88372 0.88755 0.88804 0.14432 0.14705 0.15565 1.17432 0.81427 0.72691 0.61562 0.91504 0.86499 0.87106 0.23371 0.09649 0.12352 1.17432 0.81428 0.72514 0.61917 0.88040 0.85323 0.91474 0.14479 0.09019 0.21400 1.17466 0.81400 0.80843 0.24048 0.83634 0.81373 0.78156 0.04615 0.09672 0.12857 1.17423 0.81419 0.72672 0.63214 0.84439 0.92190 0.92869 0.04746 0.17697 0.19426 1.17445 0.81416 0.73411 0.76776 0.78518 0.89576 0.90374 0.09239 0.17848 0.21812 0.51551 0.22210 0.51125 0.28567 0.51163 0.24603 0.51242 0.25196 0.51350 0.25634 0.51529 0.25684 0.51324 0.26493 0.51517 0.26631 0.51543 0.26807 0.50404 0.23111 0.50393 0.23318 0.50983 0.21233 0.50969 0.21150 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 Cl O O C C C C C C C C H H H H H H H H H H H H H -0.068921 -0.273588 -0.251403 -0.021825 -0.452255 -0.442790 -0.435934 -0.430255 0.259367 -0.460946 -0.564150 0.262386 0.203078 0.242341 0.235622 0.230168 0.227863 0.221831 0.218525 0.216501 0.264849 0.262895 0.277838 0.278805 0.00000 1.34508711e+00 1.09538756e-01 9.95162821e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.4189 0.2784 0.2529 3.4395 -80.5090 -75.6008 -73.5826 0.8074 -1.7176 3.7092 -3.9449 0.9634 2.9815 0.8074 -1.7176 3.7092 165.0809 -12.9689 32.5277 32.0296 -21.7437 38.0818 35.4567 -4.5065 7.8359 -7.6404 -4207.4567 -395.9504 -356.9334 207.7563 -301.4308 125.1674 49.5063 -205.3219 46.1764 -712.2643 -720.3353 -128.8019 29.0098 -59.1029 38.4643 0 -922.4907748 6.302E-9 1.427E-5 -2.9329288,0.7162436,2.2166851,0.6003117,-1.2770195,2.75769 C01 [X(C8H13Cl1O2)] 1.3450871 0.1095388 0.0995163 @ 0.000000662 0.000007137 -0.000003349 -0.000020235 0.000003586 -0.000012897 0.000003233 0.000009013 -0.000008498 0.000002744 -0.000021352 -0.000023423 0.000016885 0.000033881 0.000008668 -0.000048526 -0.000024868 0.000037182 -0.000002929 -0.000018299 0.000021794 0.000051666 0.000011430 -0.000027634 -0.000008108 -0.000004773 0.000011891 -0.000009485 0.000006335 -0.000005295 0.000007320 -0.000007458 0.000004566 0.000018656 0.000000313 0.000000505 -0.000002376 -0.000015402 0.000014611 0.000006720 -0.000003713 0.000002964 0.000007326 0.000008152 0.000000359 0.000005975 0.000006647 -0.000002110 -0.000009494 0.000001440 0.000004444 -0.000002166 -0.000006925 -0.000008348 0.000001044 -0.000007457 -0.000006342 -0.000021183 0.000004018 -0.000000550 0.000001644 0.000001202 0.000001264 0.000004972 0.000007866 -0.000005038 -0.000001841 0.000006244 -0.000000475 -0.000002502 0.000002984 -0.000004289 163.5374 AuxInfo=1/0/N:7,8,5,6,10,11,4,9,1,3,2/E:(1,2)(3,4)/CRV:8.3,10.1/rA:24ClOO1CCCCCC3CCHHHHHHHHHHHHH/rB:;;s2;s4;s4;s5;s6s7;s2s3;s9;s1s10;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000221965 EM64L-G09RevD.01 1-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C8H13ClO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 163.5374 0 1 AuxInfo=1/0/N:7,8,5,6,10,11,4,9,1,3,2/E:(1,2)(3,4)/CRV:8.3,10.1/rA:24ClOO1CCCCCC3CCHHHHHHHHHHHHH/rB:;;s2;s4;s4;s5;s6s7;s2s3;s9;s1s10;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31314.inp" -scrdir="/scratch/" chk=000221965-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 000221965 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 35 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 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 (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| 0.000320 0.000078 0.121586 0.035222 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.517247e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 687.3492046101 144 328 144 47 47 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.5374 AuxInfo=1/0/N:7,8,5,6,10,11,4,9,1,3,2/E:(1,2)(3,4)/CRV:8.3,10.1/rA:24ClOO1CCCCCC3CCHHHHHHHHHHHHH/rB:;;s2;s4;s4;s5;s6s7;s2s3;s9;s1s10;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.184999 0.000000 4.698827 2.335963 0.000000 6.590282 1.514349 2.789647 0.000000 7.553533 2.430815 4.245113 1.537250 0.000000 7.203872 2.517343 3.317573 1.555350 2.469328 0.000000 7.997144 3.061494 5.028320 2.429547 1.548870 2.476659 0.000000 8.220103 3.393121 4.777307 2.493851 2.431790 1.563642 1.554219 0.000000 4.188866 1.388293 1.255337 2.471651 3.708684 3.221012 4.381738 4.431336 0.000000 2.793139 2.394575 2.472804 3.808554 4.789517 4.523010 5.295793 5.534696 1.524111 0.000000 1.888719 3.739982 2.827864 4.987001 6.138505 5.591326 6.717576 6.781693 2.516305 1.530052 0.000000 6.709060 2.114202 2.488536 1.102923 2.239187 2.232026 3.417316 3.381024 2.584632 4.037334 4.982663 0.000000 8.484228 3.367987 4.825112 2.161486 1.107737 2.905994 2.191156 2.796647 4.513689 5.718305 6.979766 2.460789 0.000000 7.279728 2.529045 4.511225 2.201109 1.102844 3.423104 2.240305 3.428195 3.795972 4.633266 6.022966 2.734717 1.789687 0.000000 6.530004 2.511089 3.003245 2.189810 3.295940 1.103469 3.136812 2.225653 2.884500 4.016335 4.977640 2.840415 3.915533 4.096660 0.000000 7.842017 3.357115 3.544588 2.198672 3.145655 1.104082 3.333580 2.225987 3.813551 5.232907 6.113392 2.391304 3.236988 4.148800 1.770744 0.000000 8.991115 4.103305 6.097679 3.414395 2.224579 3.437814 1.103939 2.228467 5.451207 6.321525 7.771478 4.302446 2.492158 2.729759 4.158683 4.151625 0.000000 7.348874 2.859149 5.020981 2.805737 2.183174 2.924190 1.105912 2.199419 4.159952 4.785575 6.262873 3.881358 3.091602 2.495824 3.234119 3.951839 1.787007 0.000000 8.344641 3.949597 5.285398 3.361418 3.395728 2.229196 2.222758 1.103802 4.884520 5.812901 7.029807 4.298848 3.867756 4.288419 2.411328 2.883379 2.753807 2.454780 0.000000 9.226791 4.287446 5.481030 3.121610 2.883421 2.203603 2.190606 1.106350 5.296786 6.509610 7.711119 3.787890 2.817161 3.940412 3.032787 2.373207 2.443119 3.082813 1.779938 0.000000 2.968965 2.617026 3.190055 4.063235 4.759703 5.048458 5.383070 5.911602 2.154698 1.104891 2.183558 4.283031 5.690981 4.351775 4.724428 5.817768 6.317574 4.833170 6.276791 6.871887 0.000000 2.964587 2.655546 3.164186 4.090647 4.963501 4.535630 5.141198 5.346826 2.153037 1.105593 2.181949 4.566238 5.982498 4.874874 3.880462 5.364024 6.145240 4.462088 5.425011 6.398861 1.767673 0.000000 2.432040 4.087913 2.857230 5.188215 6.347823 5.962991 7.147114 7.246757 2.824400 2.200167 1.098424 4.958528 7.076940 6.177144 5.491929 6.366276 8.185999 6.811858 7.631400 8.095695 2.550595 3.111779 0.000000 2.433161 4.109269 2.822306 5.205106 6.500355 5.522081 6.959267 6.780508 2.819023 2.199890 1.098315 5.204119 7.312758 6.559146 4.766348 5.940796 8.047232 6.545628 6.930199 7.685559 3.112588 2.550010 1.799918 0.000000 C8H13ClO2 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 0 163.5374 AuxInfo=1/0/N:7,8,5,6,10,11,4,9,1,3,2/E:(1,2)(3,4)/CRV:8.3,10.1/rA:24ClOO1CCCCCC3CCHHHHHHHHHHHHH/rB:;;s2;s4;s4;s5;s6s7;s2s3;s9;s1s10;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 2.5346244 0.3192495 0.3075468 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= 4656 NPrTT= 22847 LenC2= 4247 LenP2D= 14352. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 2.19D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 139 139 140 140 140 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -922.235714904884 -922.190039284908 0.045675619976 -922.365653170424 -0.175613885516 -922.348410575658 0.017242594766 -922.471699076666 -0.123288501009 -922.489953984128 -0.018254907462 -922.490433808745 -0.000479824617 -922.490516370798 -0.000082562053 -922.490526888536 -0.000010517738 -922.490711652506 -0.000184763970 -922.490711687627 -0.000000035122 -922.490711709856 -0.000000022228 -922.490711857233 -0.000000147377 -922.490711892515 -0.000000035282 -922.490711893397 -0.000000000882 -922.490711893427 -0.000000000030 -922.490711893427 0.000000000000 -922.490711893 17 9.189295664897e+02 -3.547160051032e+03 1.018390568038e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=56109034. IVT= 82774 IEndB= 82774 NGot= 939524096 MDV= 884939303 LenX= 884939303 LenY= 884918126 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523708 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=56033401. 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 6.08D-15 1.33D-09 XBig12= 1.09D+02 4.17D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 6.08D-15 1.33D-09 XBig12= 6.44D+01 2.33D+00. 72 vectors produced by pass 2 Test12= 6.08D-15 1.33D-09 XBig12= 2.93D-01 6.51D-02. 72 vectors produced by pass 3 Test12= 6.08D-15 1.33D-09 XBig12= 1.14D-04 1.10D-03. 38 vectors produced by pass 4 Test12= 6.08D-15 1.33D-09 XBig12= 9.38D-09 1.27D-05. 3 vectors produced by pass 5 Test12= 6.08D-15 1.33D-09 XBig12= 5.59D-13 9.12D-08. 1 vectors produced by pass 6 Test12= 6.08D-15 1.33D-09 XBig12= 6.17D-17 1.44D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 330 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 98.13 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 127.540 2.665 90.510 -1.582 0.012 76.348 172.702 7.373 170.303 -6.418 -2.860 118.971 (Enter /mnt/data/applications/G09/g09/l716.exe) PT768.700S Fri Dec 1 09:34:34 2017 -100.68662 -18.80852 -18.76777 -10.03708 -9.96375 -9.96009 -9.93000 -9.90280 -9.90183 -9.89830 -9.89673 -9.16534 -6.99108 -6.97747 -6.97729 -1.01197 -0.93558 -0.77777 -0.76649 -0.70570 -0.65451 -0.64937 -0.59064 -0.53882 -0.51978 -0.49028 -0.46432 -0.44959 -0.44095 -0.41613 -0.41021 -0.39530 -0.37450 -0.36955 -0.35482 -0.34277 -0.33468 -0.31801 -0.31518 -0.30501 -0.30317 -0.29214 -0.28645 -0.25801 -0.25566 -0.25120 -0.23336 -0.05307 -0.02551 0.04391 0.07590 0.08677 0.09769 0.10076 0.10483 0.11473 0.12462 0.13178 0.14294 0.15010 0.15734 0.16026 0.17797 0.18702 0.19186 0.20435 0.20956 0.21491 0.22156 0.23316 0.24929 0.25700 0.26293 0.26666 0.28462 0.28817 0.29083 0.29719 0.31686 0.32190 0.34504 0.37097 0.38168 0.39160 0.39807 0.40396 0.41238 0.43083 0.44255 0.45065 0.46396 0.49011 0.49667 0.53371 0.55567 0.56016 0.62410 0.65079 0.67795 0.69339 0.72406 0.74200 0.76743 0.83631 0.85952 0.87254 0.89453 0.90804 0.93730 0.94554 0.98877 1.00137 1.01122 1.01771 1.05662 1.07575 1.07860 1.10354 1.11033 1.12453 1.14519 1.18636 1.21444 1.27631 1.34194 1.37924 1.42989 1.66743 1.75421 5.90387 5.90925 5.92570 8.67832 22.37778 22.44867 22.51704 22.57688 22.60592 22.62613 22.65309 22.66651 41.51437 41.53683 217.55535 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 Cl O O C C C C C C C C H H H H H H H H H H H H H -0.068905 -0.273668 -0.251450 -0.021806 -0.452242 -0.442570 -0.435900 -0.430299 0.259533 -0.461056 -0.564159 0.262413 0.203074 0.242327 0.235524 0.230114 0.227858 0.221790 0.218518 0.216492 0.264856 0.262912 0.277838 0.278805 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 Cl O O C C C C C C C C -0.068905 -0.273668 -0.251450 0.240608 -0.006841 0.023067 0.013748 0.004711 0.259533 0.066712 -0.007516 0.00000 1.33559237e+00 -2.07000015e-01 -6.52911292e-02 1.27540370e+02 2.66532515e+00 9.05100164e+01 -1.58209911e+00 1.22288425e-02 7.63478096e+01 -29.7773 -11.2744 -7.5435 -0.0015 -0.0009 -0.0009 17.8844 34.6654 36.4677 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 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