Gaussian 09 GINC-KIMIK2022 CBGUSER 000158282 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 160.08319999999998 0 1 AuxInfo=1/0/N:9,12,6,5,7,8,10,11,4,1,2,3/CRV:8.3,9.1/rA:28OOOO1CCCCCCC3CHHHHHHHHHHHHHHHH/rB:;s2;;;s5;s1s5;s1;s6;s2s8;s3s4;s11;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6521.inp" -scrdir="/scratch/" chk=000158282.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000158282 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 16 16 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 2 2 3 4 5 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 12 12 12 7 8 3 10 11 11 6 7 13 14 9 15 16 17 18 10 19 20 21 22 23 24 25 12 26 27 28 1.421 1.4213 1.4576 1.4224 1.3653 1.2236 1.5261 1.5221 1.0971 1.0972 1.5202 1.0962 1.0962 1.0963 1.0964 1.5166 1.0967 1.0968 1.0947 1.0947 1.0945 1.0964 1.0963 1.4987 1.0929 1.0929 1.0939 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 7 3 2 6 6 6 7 7 13 5 5 5 9 9 15 1 1 1 5 5 17 1 1 1 10 10 19 6 6 6 21 21 22 2 2 2 8 8 24 3 3 4 11 11 11 26 26 27 1 2 3 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 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 8 10 11 7 13 14 13 14 14 9 15 16 15 16 16 5 17 18 17 18 18 10 19 20 19 20 20 21 22 23 22 23 23 8 24 25 24 25 25 4 12 12 26 27 28 27 28 28 111.5476 105.2982 106.6131 111.6689 110.2801 110.2319 109.428 109.2235 105.8348 111.4948 109.889 109.8532 109.036 109.2425 107.2229 108.8477 109.4988 109.5807 110.0646 110.0153 108.8216 109.0422 110.14 110.2744 109.9101 109.8151 107.6472 111.0089 110.9916 110.2645 108.3039 108.0808 108.0849 109.0441 109.7329 109.791 110.2566 110.2589 107.7443 126.5686 109.4012 124.0302 109.8439 109.8477 109.3583 110.6548 108.5515 108.5501 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 7 7 7 10 3 3 3 2 2 7 7 7 13 13 13 14 14 14 6 6 6 13 13 13 14 14 14 5 5 5 15 15 15 16 16 16 1 1 1 19 19 19 20 20 20 3 3 3 4 4 4 1 1 1 1 1 1 2 2 2 2 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 7 7 7 8 8 8 3 10 10 10 11 11 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 5 17 18 10 19 20 11 8 24 25 4 12 9 15 16 9 15 16 9 15 16 1 17 18 1 17 18 1 17 18 21 22 23 21 22 23 21 22 23 2 24 25 2 24 25 2 24 25 26 27 28 26 27 28 -179.9993 59.6398 -59.649 179.0463 -60.2697 58.3961 179.9989 -179.9982 -59.1382 59.103 0.02 179.9988 178.2337 57.2198 -60.5161 -59.8699 179.1161 61.3803 56.6312 -64.3827 177.8814 -179.3539 -59.3427 60.5645 58.26 178.2712 -61.8216 -57.1703 62.8409 -177.2519 -60.3362 60.1739 179.9158 61.1743 -178.3156 -58.5737 178.0588 -61.4311 58.3108 179.1262 58.5871 -60.2617 58.3014 -62.2377 178.9135 -59.9424 179.5185 60.6697 -61.021 60.9138 179.9467 118.9585 -119.1067 -0.0738 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 139 168 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 28 28 28 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= 5460 NPrTT= 27328 LenC2= 4562 LenP2D= 14919. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 4.78D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 139 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00406 0.00467 0.00479 0.00516 0.00533 0.00783 0.01292 0.01395 0.01414 0.02139 0.03618 0.03633 0.04133 0.04856 0.04909 0.05213 0.05370 0.05559 0.05626 0.05696 0.05733 0.05878 0.05955 0.07321 0.07587 0.08337 0.08356 0.10638 0.10923 0.11372 0.12182 0.12208 0.13273 0.13412 0.13634 0.15677 0.15881 0.16000 0.16006 0.16049 0.16472 0.18775 0.21753 0.21918 0.22039 0.22140 0.22638 0.24422 0.25066 0.25661 0.25863 0.29622 0.29878 0.30203 0.30931 0.32496 0.33287 0.33996 0.34043 0.34050 0.34058 0.34090 0.34093 0.34106 0.34116 0.34238 0.34272 0.34274 0.34310 0.34463 0.34502 0.34728 0.36432 0.41272 0.42264 0.42784 0.48606 0.93450 RFO step: Lambda=-2.56604639D-07. 1 2 0.00081502 0.00000057 0.00000034 0.00000014 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 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 2.78216 2.76725 2.90778 2.78916 2.68078 2.34117 2.92287 2.89259 2.09212 2.09214 2.91728 2.09601 2.09602 2.10436 2.10441 2.90144 2.09913 2.09907 2.09021 2.09021 2.08859 2.08789 2.08783 2.87675 2.08467 2.08464 2.07835 1.95773 1.80232 1.92254 1.96070 1.91871 1.91866 1.89938 1.89945 1.86427 1.96218 1.91068 1.91065 1.91038 1.91036 1.85660 1.88133 1.91472 1.91473 1.93411 1.93405 1.88505 1.83586 1.93728 1.93713 1.92958 1.93002 1.89410 1.93690 1.93679 1.94442 1.87844 1.88233 1.88234 1.81865 1.92946 1.92925 1.93059 1.93141 1.92240 2.18556 1.86453 2.23309 1.93249 1.93234 1.89031 1.88291 1.91287 1.91296 -3.13912 1.03649 -1.03160 3.13918 -1.05663 1.05136 -3.13436 3.14116 -1.06746 1.06573 0.00108 -3.14077 -3.14084 1.01515 -1.01370 -1.02301 3.13298 1.10413 1.02445 -1.10274 -3.13159 3.14131 -1.04649 1.04595 1.01246 3.10784 -1.08291 -1.01302 1.08236 -3.10839 -1.04484 1.04293 3.14061 1.08253 -3.11289 -1.01521 3.11104 -1.08438 1.01330 3.13692 1.06312 -1.07232 1.04443 -1.02936 3.11838 -1.05373 -3.12753 1.02022 -1.04412 1.04346 3.14127 2.09720 -2.09841 -0.00059 0.00000 0.00001 -0.00018 0.00001 0.00007 0.00022 0.00003 0.00000 0.00003 0.00003 0.00005 0.00003 0.00004 0.00007 0.00006 -0.00001 0.00006 0.00006 0.00003 0.00003 0.00003 0.00004 0.00005 0.00002 0.00001 0.00001 0.00005 0.00004 0.00002 0.00004 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00002 0.00002 0.00000 0.00001 -0.00002 -0.00007 0.00004 0.00004 0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00008 0.00004 0.00005 0.00001 -0.00001 -0.00002 -0.00004 -0.00003 0.00007 0.00000 0.00001 -0.00003 -0.00002 0.00002 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 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 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00002 0.00000 -0.00002 -0.00001 0.00002 0.00000 0.00001 -0.00020 -0.00021 -0.00040 -0.00027 -0.00023 0.00016 0.00002 0.00010 0.00007 0.00007 0.00008 0.00005 0.00005 0.00010 0.00010 0.00008 0.00012 0.00012 0.00005 0.00005 0.00006 0.00012 0.00012 0.00008 0.00004 0.00004 0.00005 0.00023 0.00005 0.00024 -0.00006 0.00000 0.00002 0.00003 0.00004 -0.00003 0.00000 0.00001 0.00001 0.00000 -0.00003 0.00001 0.00004 0.00011 0.00008 -0.00007 -0.00006 -0.00010 -0.00006 0.00012 0.00011 0.00003 0.00003 -0.00023 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00006 0.00016 0.00016 0.00002 0.00003 -0.00029 0.00007 -0.00002 -0.00005 0.00012 0.00014 -0.00023 -0.00004 0.00000 0.00000 -0.00001 -0.00002 -0.00001 -0.00010 -0.00003 -0.00016 -0.00010 0.00001 0.00008 -0.00006 -0.00016 0.00018 -0.00026 -0.00027 -0.00029 -0.00026 -0.00027 -0.00029 -0.00028 -0.00029 -0.00031 0.00009 0.00020 -0.00001 0.00010 0.00021 0.00000 0.00009 0.00021 0.00000 -0.00003 -0.00001 -0.00002 -0.00001 0.00001 0.00000 -0.00002 0.00000 -0.00001 -0.00006 -0.00023 0.00010 -0.00019 -0.00035 -0.00002 0.00006 -0.00011 0.00022 -0.00025 -0.00012 -0.00018 0.00010 0.00023 0.00017 0.00014 0.00020 -0.00034 0.00020 0.00035 0.00003 0.00005 -0.00007 0.00001 0.00001 0.00005 0.00003 0.00004 0.00006 0.00005 -0.00019 0.00004 0.00006 0.00004 0.00003 0.00003 0.00002 0.00003 -0.00006 -0.00002 -0.00002 0.00011 -0.00007 0.00012 -0.00003 -0.00003 0.00003 0.00004 -0.00005 -0.00009 0.00010 0.00002 0.00001 0.00001 0.00002 -0.00001 -0.00005 -0.00008 0.00004 0.00004 0.00002 0.00003 -0.00005 -0.00013 0.00014 0.00014 -0.00002 -0.00011 -0.00002 -0.00002 -0.00004 0.00004 -0.00001 0.00001 0.00002 -0.00008 0.00012 0.00015 0.00000 -0.00016 -0.00002 -0.00023 -0.00006 0.00029 -0.00007 -0.00008 0.00012 -0.00011 0.00008 0.00007 -0.00023 -0.00024 -0.00023 0.00092 0.00089 0.00105 -0.00034 0.00019 0.00020 0.00035 -0.00003 0.00005 0.00020 0.00015 0.00020 0.00013 0.00009 0.00013 0.00030 0.00025 0.00030 0.00019 0.00020 0.00018 0.00021 0.00022 0.00019 0.00017 0.00018 0.00015 0.00038 0.00033 0.00036 0.00043 0.00037 0.00040 0.00037 0.00031 0.00034 0.00111 0.00102 0.00116 0.00104 0.00095 0.00109 0.00114 0.00105 0.00119 0.00024 0.00001 0.00012 0.00033 0.00009 0.00020 -0.00006 -0.00001 -0.00074 -0.00006 0.00012 0.00019 0.00008 0.00002 0.00008 0.00008 0.00013 0.00008 0.00008 0.00016 0.00015 -0.00010 0.00016 0.00018 0.00008 0.00007 0.00008 0.00014 0.00015 0.00002 0.00002 0.00002 0.00016 0.00016 0.00017 0.00021 -0.00009 0.00003 0.00006 -0.00002 -0.00005 0.00007 0.00003 0.00003 0.00001 0.00001 -0.00004 -0.00004 -0.00004 0.00015 0.00013 -0.00005 -0.00003 -0.00015 -0.00019 0.00026 0.00025 0.00001 -0.00008 -0.00024 -0.00002 -0.00003 0.00003 0.00000 0.00001 0.00001 -0.00014 0.00028 0.00030 0.00002 -0.00013 -0.00031 -0.00016 -0.00008 0.00024 0.00006 0.00006 -0.00012 -0.00014 0.00008 0.00007 -0.00025 -0.00025 -0.00024 0.00082 0.00086 0.00089 -0.00044 0.00020 0.00028 0.00029 -0.00019 0.00023 -0.00007 -0.00012 -0.00009 -0.00013 -0.00018 -0.00016 0.00002 -0.00004 -0.00001 0.00028 0.00040 0.00017 0.00031 0.00043 0.00020 0.00026 0.00039 0.00015 0.00036 0.00032 0.00034 0.00041 0.00038 0.00040 0.00035 0.00031 0.00033 0.00105 0.00079 0.00126 0.00085 0.00060 0.00106 0.00120 0.00095 0.00141 -0.00001 -0.00011 -0.00007 0.00043 0.00032 0.00037 2.78210 2.76724 2.90703 2.78910 2.68091 2.34136 2.92294 2.89261 2.09220 2.09222 2.91741 2.09609 2.09611 2.10452 2.10457 2.90133 2.09930 2.09925 2.09029 2.09028 2.08868 2.08802 2.08798 2.87677 2.08468 2.08466 2.07851 1.95789 1.80249 1.92275 1.96061 1.91874 1.91872 1.89936 1.89940 1.86434 1.96221 1.91071 1.91066 1.91039 1.91032 1.85656 1.88129 1.91486 1.91486 1.93407 1.93402 1.88491 1.83567 1.93753 1.93738 1.92958 1.92994 1.89385 1.93687 1.93676 1.94445 1.87844 1.88233 1.88235 1.81851 1.92974 1.92955 1.93061 1.93128 1.92209 2.18541 1.86445 2.23333 1.93254 1.93240 1.89020 1.88276 1.91295 1.91303 -3.13936 1.03623 -1.03184 3.14000 -1.05578 1.05225 -3.13481 3.14136 -1.06718 1.06602 0.00089 -3.14055 -3.14091 1.01503 -1.01379 -1.02314 3.13280 1.10398 1.02447 -1.10278 -3.13160 3.14159 -1.04609 1.04611 1.01276 3.10827 -1.08271 -1.01276 1.08274 -3.10824 -1.04448 1.04325 3.14095 1.08295 -3.11251 -1.01481 3.11139 -1.08407 1.01363 3.13797 1.06391 -1.07106 1.04528 -1.02877 3.11944 -1.05253 -3.12658 1.02163 -1.04412 1.04334 3.14121 2.09763 -2.09809 -0.00023 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000222 0.000035 0.002702 0.000815 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.593353e-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 R27 1 1 2 2 3 4 5 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 12 12 12 7 8 3 10 11 11 6 7 13 14 9 15 16 17 18 10 19 20 21 22 23 24 25 12 26 27 28 1.4723 1.4644 1.5387 1.476 1.4186 1.2389 1.5467 1.5307 1.1071 1.1071 1.5438 1.1092 1.1092 1.1136 1.1136 1.5354 1.1108 1.1108 1.1061 1.1061 1.1052 1.1049 1.1048 1.5223 1.1032 1.1031 1.0998 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 7 3 2 6 6 6 7 7 13 5 5 5 9 9 15 1 1 1 5 5 17 1 1 1 10 10 19 6 6 6 21 21 22 2 2 2 8 8 24 3 3 4 11 11 11 26 26 27 1 2 3 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 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 8 10 11 7 13 14 13 14 14 9 15 16 15 16 16 5 17 18 17 18 18 10 19 20 19 20 20 21 22 23 22 23 23 8 24 25 24 25 25 4 12 12 26 27 28 27 28 28 112.1697 103.2653 110.1533 112.3398 109.9338 109.9313 108.8264 108.8305 106.8146 112.4247 109.474 109.4721 109.4566 109.4555 106.3751 107.792 109.7051 109.7062 110.8165 110.8128 108.0057 105.187 110.9977 110.9891 110.5566 110.5818 108.5237 110.976 110.9698 111.4068 107.627 107.8493 107.85 104.201 110.5501 110.5377 110.6147 110.6618 110.1454 125.2236 106.8299 127.9464 110.7235 110.7151 108.3071 107.8827 109.5996 109.6045 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 8 8 8 7 7 7 10 3 3 3 2 2 7 7 7 13 13 13 14 14 14 6 6 6 13 13 13 14 14 14 5 5 5 15 15 15 16 16 16 1 1 1 19 19 19 20 20 20 3 3 3 4 4 1 1 1 1 1 1 2 2 2 2 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 11 11 11 11 11 7 7 7 8 8 8 3 10 10 10 11 11 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 5 17 18 10 19 20 11 8 24 25 4 12 9 15 16 9 15 16 9 15 16 1 17 18 1 17 18 1 17 18 21 22 23 21 22 23 21 22 23 2 24 25 2 24 25 2 24 25 26 27 28 26 27 -179.858 59.3863 -59.1063 179.8617 -60.5406 60.2385 -179.5858 179.9751 -61.1611 61.062 0.0621 -179.953 -179.9571 58.1636 -58.0806 -58.6144 179.5063 63.2621 58.6968 -63.1825 -179.4267 179.9839 -59.9595 59.9283 58.0095 178.066 -62.0462 -58.042 62.0146 -178.0976 -59.8647 59.7555 179.9438 62.0245 -178.3553 -58.167 178.2494 -62.1304 58.0579 179.7321 60.9123 -61.4394 59.8415 -58.9783 178.67 -60.3743 -179.194 58.4543 -59.8235 59.7856 179.9816 120.1609 -120.2301 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.08319999999998 AuxInfo=1/0/N:9,12,6,5,7,8,10,11,4,1,2,3/CRV:8.3,9.1/rA:28OOOO1CCCCCCC3CHHHHHHHHHHHHHHHH/rB:;s2;;;s5;s1s5;s1;s6;s2s8;s3s4;s11;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.633280 0.000000 4.682348 1.457633 0.000000 6.142276 2.544945 2.313406 0.000000 2.394466 6.012880 7.068486 8.489767 0.000000 3.756259 7.260938 8.421594 9.649029 1.526100 0.000000 1.420982 4.742840 5.944370 7.132999 1.522109 2.522145 0.000000 1.421295 2.393975 3.655361 4.811414 3.682253 4.870823 2.350061 0.000000 4.912113 8.523787 9.581830 10.979681 2.517990 1.520231 3.872790 6.169152 0.000000 2.393024 1.422447 2.289576 3.951561 4.782251 6.135525 3.678946 1.516564 7.298154 0.000000 5.842045 2.264202 1.365272 1.223627 8.235443 9.517807 7.003504 4.656961 10.752346 3.482399 0.000000 7.020650 3.618796 2.338642 2.407427 9.404453 10.759019 8.274050 5.960279 11.915420 4.628151 1.498651 0.000000 2.630423 6.163494 7.101936 8.667187 1.097099 2.166392 2.152054 3.963320 2.768903 4.868710 8.319816 9.408276 0.000000 2.618811 6.153080 7.095366 8.652391 1.097249 2.165894 2.149550 3.954026 2.742832 4.864205 8.309407 9.400726 1.750579 0.000000 4.049693 7.365730 8.590770 9.661556 2.160787 1.096237 2.746172 5.000641 2.144751 6.342120 9.617702 10.907599 3.072186 2.529112 0.000000 4.072469 7.398304 8.615458 9.703056 2.160288 1.096179 2.771626 5.032338 2.147353 6.363799 9.649856 10.933855 2.509542 3.071322 1.764922 0.000000 2.064246 4.891028 6.167126 7.141898 2.159574 2.764531 1.096327 2.601099 4.165380 3.999758 7.126541 8.451659 3.063123 2.503048 2.533843 3.121217 0.000000 2.065292 4.891230 6.160448 7.148816 2.158979 2.773534 1.096366 2.602426 4.189619 3.990530 7.125704 8.446132 2.498596 3.060756 3.095538 2.571379 1.783121 0.000000 2.072755 2.637494 3.971968 4.787789 4.012622 5.029356 2.615988 1.096730 6.385481 2.153048 4.803106 6.168783 4.544477 4.178826 4.916785 5.261639 2.383848 2.979556 0.000000 2.074454 2.648973 3.978402 4.805090 4.005840 5.021995 2.603380 1.096787 6.392673 2.151885 4.814924 6.177482 4.185213 4.530492 5.211310 4.941778 2.956730 2.371413 1.770613 0.000000 5.060332 8.655306 9.638758 11.134525 2.781106 2.168594 4.183860 6.364417 1.094718 7.388490 10.842989 11.950048 3.134419 2.553206 2.500219 3.066020 4.364676 4.739122 6.512028 6.761117 0.000000 5.078493 8.683763 9.661020 11.171774 2.779561 2.168376 4.201176 6.390067 1.094715 7.407250 10.872191 11.974328 2.579590 3.091840 3.064071 2.504703 4.732887 4.413910 6.778586 6.555512 1.774695 0.000000 5.838838 9.400854 10.521091 11.805748 3.468516 2.159074 4.674665 7.017429 1.094491 8.231652 11.650427 12.859408 3.769741 3.751411 2.472244 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143 144 145 146 147 148 149 150 151 152 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 -18.85827 -18.83109 -18.76650 -18.75910 -10.02985 -9.95007 -9.94994 -9.93880 -9.90918 -9.89078 -9.88731 -9.87844 -1.08780 -0.97581 -0.96348 -0.89108 -0.73286 -0.70528 -0.68124 -0.64114 -0.57286 -0.55518 -0.53985 -0.52413 -0.46357 -0.46262 -0.44573 -0.44230 -0.43193 -0.42656 -0.40403 -0.39550 -0.37736 -0.37019 -0.36956 -0.35959 -0.34604 -0.34379 -0.31525 -0.31328 -0.30036 -0.29626 -0.29361 -0.28333 -0.27055 -0.22542 -0.22023 -0.20989 -0.06534 -0.03737 0.04982 0.08735 0.09133 0.09506 0.10472 0.11954 0.12470 0.13652 0.14097 0.14541 0.15253 0.16003 0.16547 0.16902 0.17083 0.17453 0.17961 0.18154 0.19569 0.19771 0.20441 0.22017 0.22463 0.24042 0.24364 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H 1S|2S 1.13227 0.85947 0.93808 0.89877 0.94935 1.13809 1.36708 0.12975 0.37558 0.46535 1.13266 0.85891 0.98266 0.93077 0.87457 1.01615 1.42985 0.14660 0.28722 0.47472 1.13266 0.85887 0.98745 0.89267 0.92677 1.09461 1.31751 0.13679 0.31488 0.46728 1.13252 0.85916 0.98043 0.83711 1.32051 1.06641 0.99968 0.44391 0.20142 0.36519 1.17425 0.81420 0.72757 0.59837 0.86105 0.88713 0.93600 0.04505 0.13040 0.20621 1.17425 0.81431 0.72579 0.58653 0.86273 0.88985 0.92644 0.05367 0.13635 0.18740 1.17436 0.81415 0.74858 0.58334 0.78581 0.86552 0.96421 0.00911 0.11562 0.19887 1.17430 0.81419 0.74590 0.58535 0.77362 0.87598 0.98259 0.01466 0.10393 0.19062 1.17422 0.81435 0.72699 0.66977 0.89300 0.90535 0.92529 0.16404 0.18969 0.22861 1.17430 0.81412 0.75313 0.58220 0.75466 0.88539 0.99428 0.02187 0.09987 0.20827 1.17454 0.81408 0.81518 0.17047 0.84612 0.89111 0.74562 0.05804 0.05755 0.15464 1.17413 0.81433 0.73050 0.69925 0.89240 0.92800 0.94540 0.17319 0.18693 0.20879 0.51604 0.27312 0.51582 0.27485 0.51892 0.28383 0.51894 0.28216 0.52248 0.29010 0.52248 0.28949 0.51984 0.27591 0.51995 0.27687 0.51521 0.27108 0.51524 0.27118 0.51584 0.26510 0.51735 0.26125 0.51752 0.26150 0.50778 0.24399 0.50777 0.24401 0.50611 0.23668 -1.4599 1.6580 -0.0641 2.2101 -64.6063 -77.3380 -71.0903 16.3783 -0.0395 0.0554 6.4053 -6.3264 -0.0788 16.3783 -0.0395 0.0554 83.2672 0.4630 -0.0791 0.4577 53.4258 -0.7782 17.8695 -0.2495 -0.0325 0.3990 -6500.6003 -298.4829 -111.2092 288.3179 1.2427 -4.5330 -0.3210 0.9489 -0.0504 -1277.4141 -1148.3714 -59.3599 0.5212 0.3318 -4.6049 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.08319999999998 AuxInfo=1/0/N:9,12,6,5,7,8,10,11,4,1,2,3/CRV:8.3,9.1/rA:28OOOO1CCCCCCC3CHHHHHHHHHHHHHHHH/rB:;s2;;;s5;s1s5;s1;s6;s2s8;s3s4;s11;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.645835 0.000000 4.747197 1.538728 0.000000 6.327275 2.698190 2.361072 0.000000 2.426474 6.060265 7.160021 8.721759 0.000000 3.823595 7.357412 8.562611 9.951964 1.546714 0.000000 1.472258 4.810886 6.072560 7.395995 1.530692 2.556392 0.000000 1.464367 2.376495 3.712423 4.976094 3.758872 4.989772 2.437004 0.000000 4.994616 8.626224 9.717000 11.277346 2.568505 1.543758 3.932691 6.303386 0.000000 2.383222 1.475962 2.363981 4.136488 4.799310 6.201273 3.736543 1.535374 7.361152 0.000000 5.992486 2.425751 1.418610 1.238893 8.418947 9.761998 7.226036 4.798270 10.986772 3.641744 0.000000 7.101946 3.758881 2.362289 2.484302 9.504447 10.921717 8.434442 6.058541 12.051538 4.720497 1.522310 0.000000 2.640488 6.181579 7.158882 8.851301 1.107103 2.187604 2.159264 4.015809 2.808574 4.853529 8.459685 9.458493 0.000000 2.640822 6.182804 7.161005 8.855151 1.107111 2.187579 2.159322 4.017558 2.809188 4.856280 8.462973 9.461935 1.777778 0.000000 4.132452 7.489812 8.761805 10.007358 2.183213 1.109160 2.788830 5.138579 2.180393 6.435867 9.899868 11.114841 3.100880 2.540997 0.000000 4.131849 7.488207 8.759612 10.003264 2.183194 1.109167 2.788150 5.136588 2.180385 6.433355 9.896505 11.111468 2.541536 3.100849 1.775995 0.000000 2.124430 4.972559 6.311609 7.432016 2.189656 2.821538 1.113581 2.692882 4.255983 4.077324 7.372093 8.643808 3.094667 2.524571 2.595186 3.151245 0.000000 2.124464 4.971479 6.309666 7.427787 2.189630 2.821244 1.113608 2.690692 4.255315 4.074509 7.368738 8.640487 2.524675 3.094711 3.151885 2.594110 1.801899 0.000000 2.131672 2.620397 4.028455 4.964020 4.113511 5.180275 2.718484 1.110813 6.559114 2.188379 4.949969 6.283708 4.622301 4.263063 5.088071 5.391599 2.496477 3.077291 0.000000 2.131541 2.625335 4.031495 4.964041 4.110329 5.176208 2.715954 1.110782 6.554652 2.188676 4.951224 6.284991 4.258538 4.621118 5.389712 5.081807 3.076929 2.491238 1.803257 0.000000 5.147672 8.761348 9.768104 11.429877 2.833327 2.197531 4.255936 6.506577 1.106091 7.447255 11.070879 12.069389 3.169671 2.622191 2.545445 3.106741 4.472798 4.818519 6.697671 6.929713 0.000000 5.146164 8.758995 9.764988 11.425367 2.832374 2.197452 4.254819 6.504131 1.106090 7.443972 11.066798 12.065083 2.620473 3.169261 3.106709 2.546034 4.818116 4.471247 6.931583 6.691022 1.785450 0.000000 5.942234 9.533119 10.687486 12.146858 3.533085 2.202324 4.752032 7.176373 1.105236 8.324129 11.922858 13.036055 3.824560 3.825461 2.526663 2.525961 4.947324 4.946275 7.359206 7.354217 1.787291 1.787298 0.000000 2.640550 2.131677 2.594828 4.557661 4.899659 6.348588 4.027087 2.184633 7.399062 1.104861 3.917534 4.803325 5.030571 4.703213 6.519261 6.758680 4.252237 4.616893 2.529642 3.108031 7.319782 7.533739 8.396448 0.000000 2.645693 2.131501 2.593732 4.549987 4.903202 6.350784 4.029663 2.185209 7.401636 1.104834 3.912200 4.799156 4.704105 5.038222 6.763100 6.517934 4.621591 4.250221 3.108169 2.527388 7.540571 7.319080 8.398198 1.811683 0.000000 7.164684 4.068873 2.626417 3.191381 9.518344 10.966567 8.535712 6.235576 12.031407 4.835478 2.173221 1.103158 9.344012 9.515293 11.267044 11.122538 8.881383 8.695621 6.641518 6.396482 12.080366 11.943729 13.037967 4.995522 4.658091 0.000000 7.167363 4.068000 2.625980 3.191602 9.522248 10.970651 8.538636 6.237721 12.036311 4.838434 2.173105 1.103144 9.516258 9.351351 11.129384 11.267787 8.701173 8.881046 6.396479 6.644753 11.952941 12.081358 13.043036 4.665294 4.997004 1.783608 0.000000 8.047883 4.556052 3.310769 2.630457 10.467026 11.849693 9.331004 6.916814 13.026754 5.667758 2.139820 1.099816 10.449822 10.453817 12.005471 12.001489 9.488615 9.484634 7.064137 7.064712 13.067498 13.062688 13.990080 5.797359 5.791619 1.800146 1.800189 0.000000 5.1027486 0.1866043 0.1814849 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= 144 144 144 144 144 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 5460 NPrTT= 27328 LenC2= 4529 LenP2D= 14744. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 5.29D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 144 144 144 144 144 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -614.162126192374 -613.797613807744 0.364512384630 -614.244296430790 -0.446682623047 -614.457829641051 -0.213533210260 -614.468583014124 -0.010753373074 -614.473199602437 -0.004616588313 -614.473571486143 -0.000371883706 -614.473687370341 -0.000115884197 -614.473694053378 -0.000006683038 -614.473858540596 -0.000164487218 -614.473858106475 0.000000434121 -614.473858733928 -0.000000627453 -614.473858752568 -0.000000018640 -614.473858774185 -0.000000021617 -614.473858775868 -0.000000001683 -614.473858776035 -0.000000000167 -614.473858776048 -0.000000000013 -614.473858776 17 6.125455005897e+02 -2.819228539323e+03 9.018129468611e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491460. IVT= 89742 IEndB= 89742 NGot= 939524096 MDV= 871823349 LenX= 871823349 LenY= 871799804 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.74373246e-01 6.52311646e-01 -2.52332103e-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 25 26 27 28 8 8 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.008675522 0.031311158 -0.000001698 -0.017339311 -0.043028873 0.000291491 -0.001161139 0.030024559 -0.000307640 -0.004371659 -0.032332545 0.000317289 0.004599761 -0.000855993 0.000337441 0.000906458 0.001960935 0.000175689 -0.017041147 0.000405636 -0.000244009 0.014890610 -0.014284541 0.000114247 -0.005852752 -0.000939668 -0.000261699 -0.016224992 0.028474312 -0.000135394 0.036183967 0.003711047 0.000087451 0.004922027 0.005432706 0.000007280 0.000518486 0.002918680 -0.006102959 0.000460488 0.002758625 0.006176795 0.000883982 -0.006017789 0.005502838 0.000474376 -0.005693636 -0.005837902 -0.001584404 -0.009124161 0.008207589 -0.001290809 -0.008944477 -0.008444610 0.002005574 -0.007341619 0.008180731 0.001701276 -0.007255546 -0.008195578 -0.000611726 0.004634270 0.005404690 -0.000872657 0.005036730 -0.005060255 -0.007559925 -0.001923238 0.000038854 -0.002765272 0.004403406 0.006617552 -0.002568369 0.004330702 -0.006726170 0.000714735 0.008075335 -0.003002182 0.000685440 0.008137376 0.002811804 0.001621462 -0.003873391 0.000048353 0.043028873 0.010721738 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -614.488990460296 -614.489003572656 -0.000013112360 -614.489003018063 0.000000554593 -614.489003708393 -0.000000690331 -614.489003723643 -0.000000015250 -614.489003733976 -0.000000010333 -614.489003734062 -0.000000000086 -614.489003734084 -0.000000000022 -614.489003734090 -0.000000000006 -614.489003734 9 6.116042283629e+02 -2.789386839622e+03 8.876692557144e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491460. IVT= 89742 IEndB= 89742 NGot= 939524096 MDV= 871823349 LenX= 871823349 LenY= 871799804 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= 11628 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 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 -18.847382 -18.829574 -18.767597 -18.767586 -10.035663 -9.953523 -9.953421 -9.944091 -9.918449 -9.897262 -9.892869 -9.884293 -1.036268 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13240 0.85937 0.94450 0.91968 0.93077 1.11167 1.36381 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-0.000025709 -0.000027714 -0.000012900 0.000001408 -0.000021669 0.000040976 0.000023832 -0.000040707 0.000045098 -0.000024630 -0.000016095 0.000021279 0.000007271 -0.000009560 0.000026696 -0.000005186 0.000038709 -0.000044267 0.000000124 160.08319999999998 AuxInfo=1/0/N:9,12,6,5,7,8,10,11,4,1,2,3/CRV:8.3,9.1/rA:28OOOO1CCCCCCC3CHHHHHHHHHHHHHHHH/rB:;s2;;;s5;s1s5;s1;s6;s2s8;s3s4;s11;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000158282 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C8H16O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 160.08319999999998 0 1 AuxInfo=1/0/N:9,12,6,5,7,8,10,11,4,1,2,3/CRV:8.3,9.1/rA:28OOOO1CCCCCCC3CHHHHHHHHHHHHHHHH/rB:;s2;;;s5;s1s5;s1;s6;s2s8;s3s4;s11;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7025.inp" -scrdir="/scratch/" chk=000158282-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 000158282 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 16 16 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000228 0.000052 0.020087 0.004527 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.753031e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 675.6243446999 152 352 152 48 48 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 28 28 28 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.08319999999998 AuxInfo=1/0/N:9,12,6,5,7,8,10,11,4,1,2,3/CRV:8.3,9.1/rA:28OOOO1CCCCCCC3CHHHHHHHHHHHHHHHH/rB:;s2;;;s5;s1s5;s1;s6;s2s8;s3s4;s11;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.645836 0.000000 4.747197 1.538728 0.000000 6.327275 2.698190 2.361072 0.000000 2.426474 6.060265 7.160021 8.721760 0.000000 3.823595 7.357412 8.562610 9.951965 1.546713 0.000000 1.472258 4.810887 6.072560 7.395995 1.530692 2.556391 0.000000 1.464367 2.376495 3.712423 4.976094 3.758873 4.989772 2.437005 0.000000 4.994615 8.626224 9.717000 11.277346 2.568504 1.543758 3.932691 6.303386 0.000000 2.383222 1.475962 2.363981 4.136488 4.799311 6.201273 3.736543 1.535374 7.361151 0.000000 5.992486 2.425751 1.418610 1.238893 8.418948 9.761997 7.226036 4.798270 10.986772 3.641744 0.000000 7.101946 3.758881 2.362289 2.484302 9.504448 10.921717 8.434442 6.058541 12.051537 4.720497 1.522311 0.000000 2.640488 6.181578 7.158882 8.851301 1.107103 2.187605 2.159263 4.015809 2.808574 4.853528 8.459685 9.458493 0.000000 2.640821 6.182803 7.161005 8.855151 1.107111 2.187579 2.159322 4.017558 2.809188 4.856279 8.462973 9.461935 1.777778 0.000000 4.132452 7.489812 8.761805 10.007358 2.183213 1.109160 2.788830 5.138580 2.180393 6.435867 9.899868 11.114842 3.100880 2.540997 0.000000 4.131849 7.488208 8.759611 10.003264 2.183193 1.109167 2.788149 5.136588 2.180385 6.433354 9.896505 11.111468 2.541536 3.100849 1.775996 0.000000 2.124430 4.972559 6.311609 7.432016 2.189656 2.821538 1.113581 2.692883 4.255982 4.077325 7.372093 8.643808 3.094666 2.524570 2.595186 3.151245 0.000000 2.124463 4.971479 6.309666 7.427787 2.189630 2.821244 1.113608 2.690692 4.255315 4.074509 7.368738 8.640487 2.524675 3.094710 3.151885 2.594110 1.801899 0.000000 2.131672 2.620397 4.028455 4.964020 4.113511 5.180275 2.718484 1.110813 6.559113 2.188379 4.949969 6.283708 4.622301 4.263063 5.088071 5.391599 2.496478 3.077291 0.000000 2.131541 2.625335 4.031494 4.964041 4.110330 5.176208 2.715954 1.110782 6.554652 2.188675 4.951224 6.284990 4.258538 4.621118 5.389713 5.081808 3.076929 2.491238 1.803257 0.000000 5.147672 8.761349 9.768104 11.429877 2.833327 2.197531 4.255936 6.506578 1.106091 7.447256 11.070879 12.069389 3.169671 2.622192 2.545445 3.106741 4.472798 4.818519 6.697671 6.929713 0.000000 5.146164 8.758996 9.764988 11.425367 2.832374 2.197452 4.254819 6.504131 1.106090 7.443972 11.066798 12.065083 2.620473 3.169261 3.106709 2.546034 4.818116 4.471246 6.931583 6.691022 1.785450 0.000000 5.942234 9.533119 10.687485 12.146859 3.533084 2.202324 4.752032 7.176374 1.105236 8.324129 11.922858 13.036055 3.824560 3.825461 2.526663 2.525960 4.947323 4.946275 7.359206 7.354217 1.787290 1.787298 0.000000 2.640550 2.131677 2.594828 4.557662 4.899659 6.348587 4.027087 2.184632 7.399061 1.104862 3.917534 4.803325 5.030570 4.703213 6.519261 6.758680 4.252237 4.616893 2.529642 3.108030 7.319782 7.533739 8.396448 0.000000 2.645693 2.131502 2.593732 4.549987 4.903202 6.350784 4.029663 2.185209 7.401636 1.104834 3.912200 4.799156 4.704105 5.038221 6.763100 6.517933 4.621591 4.250221 3.108169 2.527388 7.540571 7.319080 8.398198 1.811684 0.000000 7.164684 4.068873 2.626417 3.191381 9.518344 10.966567 8.535712 6.235576 12.031407 4.835478 2.173222 1.103158 9.344011 9.515293 11.267045 11.122538 8.881383 8.695621 6.641518 6.396482 12.080367 11.943730 13.037967 4.995522 4.658092 0.000000 7.167364 4.068000 2.625981 3.191602 9.522249 10.970651 8.538636 6.237721 12.036311 4.838435 2.173106 1.103144 9.516258 9.351351 11.129385 11.267787 8.701174 8.881047 6.396479 6.644753 11.952941 12.081358 13.043036 4.665295 4.997005 1.783608 0.000000 8.047883 4.556052 3.310770 2.630457 10.467027 11.849693 9.331005 6.916814 13.026754 5.667758 2.139820 1.099817 10.449822 10.453817 12.005472 12.001489 9.488615 9.484635 7.064137 7.064712 13.067498 13.062689 13.990081 5.797359 5.791619 1.800146 1.800189 0.000000 C8H16O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.08319999999998 AuxInfo=1/0/N:9,12,6,5,7,8,10,11,4,1,2,3/CRV:8.3,9.1/rA:28OOOO1CCCCCCC3CHHHHHHHHHHHHHHHH/rB:;s2;;;s5;s1s5;s1;s6;s2s8;s3s4;s11;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 5.1027482 0.1866043 0.1814849 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= 5460 NPrTT= 27328 LenC2= 4529 LenP2D= 14744. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 5.29D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 144 144 144 144 144 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -614.197909457508 -613.781427077312 0.416482380197 -614.236327363779 -0.454900286468 -614.466658318232 -0.230330954452 -614.478236087508 -0.011577769277 -614.487535030913 -0.009298943405 -614.488616248320 -0.001081217406 -614.488824415363 -0.000208167043 -614.488846052720 -0.000021637357 -614.488847056497 -0.000001003777 -614.489004159320 -0.000157102823 -614.489004134763 0.000000024557 -614.489004250718 -0.000000115955 -614.489004254541 -0.000000003823 -614.489004276839 -0.000000022299 -614.489004277618 -0.000000000779 -614.489004277666 -0.000000000047 -614.489004277686 -0.000000000020 -614.489004278 18 6.116042224503e+02 -2.789386815057e+03 8.876692436294e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=69491716. IVT= 89998 IEndB= 89998 NGot= 939524096 MDV= 871823093 LenX= 871823093 LenY= 871799548 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= 11628 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 939523660 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=69410004. 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 5.74D-15 1.15D-09 XBig12= 1.47D+02 4.31D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 5.74D-15 1.15D-09 XBig12= 1.17D+02 2.84D+00. 84 vectors produced by pass 2 Test12= 5.74D-15 1.15D-09 XBig12= 4.36D-01 1.31D-01. 84 vectors produced by pass 3 Test12= 5.74D-15 1.15D-09 XBig12= 2.21D-04 1.76D-03. 43 vectors produced by pass 4 Test12= 5.74D-15 1.15D-09 XBig12= 2.71D-08 2.60D-05. 3 vectors produced by pass 5 Test12= 5.74D-15 1.15D-09 XBig12= 2.63D-12 2.66D-07. 1 vectors produced by pass 6 Test12= 5.74D-15 1.15D-09 XBig12= 5.48D-16 3.38D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 383 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 110.83 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 162.218 -0.831 94.204 0.050 0.018 76.076 199.877 2.083 177.725 0.142 0.103 121.862 (Enter /mnt/data/applications/G09/g09/l716.exe) PT767.600S Sat Sep 2 03:52:51 2017 -18.84738 -18.82957 -18.76760 -18.76759 -10.03566 -9.95352 -9.95342 -9.94409 -9.91845 -9.89726 -9.89287 -9.88429 -1.03627 -0.96509 -0.93685 -0.87186 -0.72474 -0.69612 -0.67598 -0.63667 -0.56477 -0.55108 -0.52448 -0.52121 -0.44963 -0.44939 -0.44020 -0.42900 -0.41997 -0.41968 -0.39658 -0.38634 -0.37805 -0.36868 -0.36038 -0.35642 -0.34422 -0.34064 -0.31422 -0.31143 -0.29908 -0.29310 -0.29284 -0.28317 -0.27247 -0.23200 -0.22053 -0.20873 -0.09451 -0.04808 0.03341 0.08160 0.08564 0.08991 0.09718 0.10934 0.11375 0.12732 0.13331 0.13571 0.14832 0.15141 0.15398 0.15990 0.16364 0.16429 0.16969 0.17691 0.18579 0.18775 0.19726 0.21027 0.22337 0.23748 0.24338 0.24545 0.25124 0.25186 0.26143 0.26329 0.27505 0.28285 0.28947 0.30432 0.31005 0.32083 0.33054 0.34072 0.35631 0.36474 0.37048 0.38094 0.40698 0.42280 0.45501 0.45544 0.47458 0.49329 0.49815 0.52672 0.58564 0.64442 0.66552 0.68629 0.73344 0.76985 0.77458 0.80421 0.82986 0.84401 0.86792 0.87252 0.88216 0.90005 0.90213 0.93020 0.96768 0.98070 0.98978 0.99044 0.99949 1.04204 1.05736 1.08006 1.08021 1.09579 1.10695 1.13040 1.13909 1.14905 1.17820 1.19256 1.20999 1.22531 1.27320 1.39676 1.54062 1.61244 1.71279 1.76641 22.35256 22.47283 22.50834 22.56537 22.58507 22.59185 22.63714 22.66088 41.43377 41.45028 41.50502 41.53103 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O O O O C C C C C C C C H H H H H H H H H H H H H H H H -0.282196 -0.148385 -0.170062 -0.206365 -0.370671 -0.347123 -0.246743 -0.259480 -0.684869 -0.274851 0.286773 -0.739446 0.207569 0.207638 0.193300 0.193227 0.186541 0.186418 0.207530 0.207458 0.211946 0.211925 0.217031 0.226074 0.225979 0.253595 0.253634 0.253555 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O O O C C C C C C C C -0.282196 -0.148385 -0.170062 -0.206365 0.044536 0.039404 0.126215 0.155508 -0.043968 0.177201 0.286773 0.021338 0.00000 -6.21375078e-01 -7.03200706e-01 2.84936327e-03 1.62218264e+02 -8.30865406e-01 9.42037066e+01 5.01661603e-02 1.83796176e-02 7.60759231e+01 -98.0092 -4.7299 -0.0006 -0.0003 0.0005 4.4601 4.9022 18.2405 33.1723 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -98.0063 15.9393 32.5648 42.0952 43.3068 71.4268 85.2328 105.6577 120.8304 133.0382 180.3050 186.7581 204.1071 232.4711 302.3277 346.0845 414.5026 468.0344 492.5963 547.2061 598.3870 742.3046 807.5121 823.2676 843.5234 848.8410 887.7714 919.1984 937.2191 948.8369 986.0374 1026.1903 1035.5569 1064.0168 1077.9080 1089.4638 1111.9749 1128.6312 1146.5589 1150.2442 1167.3814 1211.2737 1246.4494 1270.1161 1272.6911 1283.5849 1316.5548 1345.2877 1364.1510 1374.2425 1393.0988 1409.6731 1452.7026 1454.5622 1470.1351 1473.4482 1478.4552 1480.4129 1488.0718 1492.5756 1498.4161 1698.2162 2915.8725 2947.0757 2964.6881 2967.7446 2976.6461 2992.8856 2998.7421 3009.0299 3010.5462 3010.8994 3056.0157 3075.0425 3075.9414 3083.0824 3103.6602 3140.4182 1.0873 5.5308 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