Gaussian 09 GINC-KIMIK2019 CBGUSER 000100891 EM64L-G09RevD.01 25-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 152.1058 0 1 AuxInfo=1/0/N:11,12,9,4,7,5,10,3,8,6,2,1/E:(1,2)/CRV:3.3,5.3,7.3,8.3,9.3,10.3,11.1,12.1/rA:24O1O1C3CCC3C3C3C3C3CCHHHHHHHHHHHH/rB:;;s3;;s1s3s5;s3;s2s5s7;s4;s9;s10;s10;s4;s4;s5;s5;s7;s9;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32083.inp" -scrdir="/scratch/" chk=000100891.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 000100891 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 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 3 3 3 4 4 4 5 5 5 5 7 7 9 9 10 10 11 11 11 12 12 12 6 8 4 6 7 9 13 14 6 8 15 16 8 17 10 18 11 12 19 20 21 22 23 24 1.2203 1.2197 1.4915 1.485 1.3391 1.5008 1.0976 1.0958 1.5015 1.5004 1.0913 1.0913 1.4789 1.0778 1.347 1.0895 1.5024 1.5057 1.0947 1.095 1.0946 1.091 1.0957 1.0955 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 6 3 3 3 9 9 13 6 6 6 8 8 15 1 1 3 3 3 8 2 2 5 4 4 10 9 9 11 10 10 10 19 19 20 10 10 10 22 22 23 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 6 7 7 9 13 14 13 14 14 8 15 16 15 16 16 3 5 5 8 17 17 5 7 7 10 18 18 11 12 12 19 20 21 20 21 21 22 23 24 23 24 24 122.4065 128.4681 109.1254 112.0835 109.0656 111.0646 108.4244 111.1554 104.7309 101.1299 110.4229 110.4329 110.4412 110.4467 113.3096 124.4686 125.4548 110.0765 109.4685 127.0273 123.5042 125.8503 123.9501 110.1996 127.8512 114.8146 117.3335 125.1907 120.4243 114.3833 110.4104 111.5789 110.4435 107.7979 108.7095 107.7937 115.0284 109.7363 109.7637 106.8434 107.181 108.0307 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 7 7 7 4 4 7 7 4 4 6 6 3 3 13 13 14 14 8 8 15 15 16 16 6 6 15 15 16 16 3 3 17 17 4 4 18 18 9 9 9 12 12 12 9 9 9 11 11 11 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 4 4 4 4 4 4 6 6 6 6 7 7 7 7 9 9 9 9 9 9 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 9 13 14 9 13 14 1 5 1 5 8 17 8 17 10 18 10 18 10 18 1 3 1 3 1 3 2 7 2 7 2 7 2 5 2 5 11 12 11 12 19 20 21 19 20 21 22 23 24 22 23 24 -64.9538 55.1184 170.0426 115.0614 -124.8664 -9.9423 0.0115 179.9592 179.999 -0.0534 -179.9957 0.0161 0.0178 -179.9704 -86.7266 92.9797 152.8282 -27.4656 38.2269 -142.0668 -179.9906 0.0624 63.0687 -116.8784 -63.0394 117.0135 -179.9821 -0.0521 -63.0548 116.8752 63.0769 -116.9931 179.9552 0.0236 -0.0561 -179.9876 179.9999 0.5072 0.3001 -179.1926 120.2498 0.3897 -119.4873 -60.2305 179.9094 60.0324 1.6464 122.1277 -119.2957 -177.8984 -57.4171 61.1595 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 128 144 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= 23724 LenC2= 4387 LenP2D= 15292. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 1.03D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 128 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00063 0.00122 0.00294 0.00741 0.00822 0.01132 0.01373 0.01475 0.01673 0.02029 0.02803 0.02809 0.03427 0.05312 0.05484 0.06089 0.06765 0.06868 0.07069 0.07287 0.07338 0.08707 0.09762 0.10854 0.13100 0.15768 0.15993 0.16003 0.16013 0.16049 0.16090 0.16123 0.16290 0.20222 0.22618 0.23827 0.24376 0.24725 0.24965 0.25032 0.26249 0.28219 0.31312 0.31339 0.31858 0.32208 0.33206 0.33235 0.33574 0.33931 0.34142 0.34168 0.34246 0.34282 0.34291 0.34451 0.34606 0.34731 0.34840 0.35023 0.35892 0.36500 0.56832 0.58866 0.90113 0.95382 RFO step: Lambda=-9.68793589D-09. 1 2 3 0.00141444 0.00000121 0.00000000 0.00000101 0.00000007 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 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 2.37737 2.37969 2.85043 2.85489 2.59866 2.88990 2.09302 2.08349 2.89498 2.90490 2.08860 2.08791 2.81552 2.06639 2.57783 2.07568 2.87388 2.86889 2.09377 2.08491 2.09422 2.08280 2.09397 2.09333 2.11925 2.26028 1.90340 1.92346 1.89335 1.92551 1.88753 1.94803 1.88433 1.81020 1.94578 1.95170 1.94458 1.94819 1.86527 2.17745 2.21767 1.88804 1.94533 2.20955 2.12830 2.20589 2.19961 1.87768 2.21631 1.99352 2.07326 2.09995 2.18218 2.00105 1.93681 1.95306 1.93463 1.88742 1.86052 1.88803 1.98169 1.92656 1.92860 1.88011 1.88354 1.85839 -1.24417 0.81926 2.88000 1.87022 -2.34954 -0.28880 -0.04428 3.10556 3.11952 -0.01382 -3.11037 0.03113 0.00667 -3.13502 -1.85699 1.26945 2.35919 -0.79756 0.28890 -2.86785 -3.11830 0.01480 1.07049 -2.07960 -1.01656 2.11654 3.12714 -0.01098 -1.06083 2.08424 1.02302 -2.11510 -3.13511 0.00302 0.00657 -3.13849 -3.13706 0.00228 0.02030 -3.12355 2.10020 -0.00983 -2.11912 -1.03935 3.13380 1.02451 -0.02297 2.09013 -2.14202 3.11647 -1.05360 0.99742 0.00001 0.00000 0.00002 -0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00002 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 -0.00001 0.00000 0.00001 0.00003 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00006 -0.00003 -0.00005 -0.00006 0.00001 -0.00001 0.00012 0.00011 0.00002 -0.00002 0.00000 0.00002 0.00001 0.00001 -0.00002 0.00004 0.00002 0.00000 0.00002 -0.00001 -0.00003 0.00001 -0.00007 0.00005 0.00002 0.00013 -0.00016 -0.00002 -0.00006 0.00003 0.00006 -0.00007 -0.00015 0.00011 -0.00010 0.00014 0.00006 -0.00001 -0.00001 0.00002 0.00002 0.00003 -0.00006 0.00000 -0.00001 0.00001 0.00004 0.00003 -0.00007 -0.00005 0.00003 0.00002 0.00004 0.00003 0.00000 0.00001 -0.00006 -0.00002 -0.00006 -0.00004 -0.00003 0.00007 0.00004 0.00003 -0.00097 -0.00106 -0.00109 -0.00101 -0.00110 -0.00113 -0.00017 -0.00010 -0.00013 -0.00006 -0.00010 -0.00008 -0.00015 -0.00012 -0.00042 -0.00036 -0.00026 -0.00021 -0.00032 -0.00027 0.00030 0.00023 0.00054 0.00046 0.00049 0.00042 -0.00037 -0.00031 -0.00064 -0.00058 -0.00054 -0.00048 0.00036 0.00030 0.00033 0.00027 0.00000 -0.00004 -0.00005 -0.00010 0.00126 0.00120 0.00121 0.00130 0.00123 0.00124 0.00232 0.00234 0.00233 0.00228 0.00230 0.00229 0.00001 0.00001 0.00001 -0.00004 0.00001 -0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00004 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00003 0.00002 0.00001 0.00002 -0.00004 0.00002 -0.00002 0.00000 0.00001 0.00002 -0.00002 0.00002 -0.00003 0.00003 -0.00003 -0.00001 0.00002 0.00000 -0.00002 0.00002 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00002 -0.00026 -0.00029 -0.00029 -0.00022 -0.00025 -0.00026 0.00014 0.00000 0.00011 -0.00003 -0.00006 -0.00005 -0.00003 -0.00002 -0.00056 -0.00045 -0.00051 -0.00041 -0.00052 -0.00041 -0.00007 0.00008 -0.00004 0.00011 0.00000 0.00015 -0.00008 -0.00010 -0.00010 -0.00012 -0.00014 -0.00016 0.00006 0.00009 0.00005 0.00007 -0.00001 -0.00001 -0.00012 -0.00012 0.00018 0.00018 0.00018 0.00017 0.00018 0.00017 -0.00010 -0.00011 -0.00013 -0.00010 -0.00010 -0.00013 0.00001 -0.00001 0.00007 -0.00007 -0.00003 -0.00010 0.00001 -0.00001 0.00009 0.00007 0.00002 -0.00003 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00003 -0.00001 -0.00002 0.00001 -0.00009 0.00007 0.00003 0.00015 -0.00020 0.00000 -0.00007 0.00003 0.00007 -0.00005 -0.00016 0.00014 -0.00013 0.00018 0.00002 -0.00003 0.00001 0.00002 0.00001 0.00005 -0.00006 0.00001 -0.00001 0.00000 0.00005 0.00003 -0.00008 -0.00004 0.00004 0.00000 0.00004 0.00002 0.00002 0.00001 -0.00007 -0.00002 -0.00004 -0.00004 -0.00002 0.00006 0.00004 0.00000 -0.00122 -0.00134 -0.00138 -0.00124 -0.00135 -0.00139 -0.00003 -0.00010 -0.00002 -0.00010 -0.00017 -0.00012 -0.00018 -0.00014 -0.00097 -0.00081 -0.00078 -0.00062 -0.00084 -0.00068 0.00024 0.00031 0.00050 0.00057 0.00049 0.00056 -0.00045 -0.00041 -0.00074 -0.00070 -0.00067 -0.00064 0.00042 0.00038 0.00038 0.00034 -0.00001 -0.00005 -0.00017 -0.00021 0.00143 0.00138 0.00138 0.00147 0.00141 0.00142 0.00222 0.00224 0.00221 0.00218 0.00220 0.00217 2.37738 2.37968 2.85050 2.85482 2.59863 2.88980 2.09303 2.08348 2.89506 2.90496 2.08863 2.08789 2.81553 2.06640 2.57785 2.07569 2.87388 2.86890 2.09378 2.08490 2.09425 2.08279 2.09395 2.09333 2.11916 2.26035 1.90342 1.92361 1.89315 1.92551 1.88746 1.94806 1.88440 1.81015 1.94562 1.95184 1.94445 1.94837 1.86530 2.17742 2.21768 1.88805 1.94534 2.20961 2.12824 2.20590 2.19960 1.87768 2.21635 1.99355 2.07319 2.09991 2.18222 2.00106 1.93685 1.95308 1.93465 1.88743 1.86045 1.88801 1.98165 1.92652 1.92858 1.88017 1.88358 1.85839 -1.24539 0.81792 2.87863 1.86898 -2.35089 -0.29019 -0.04431 3.10546 3.11950 -0.01392 -3.11053 0.03101 0.00649 -3.13516 -1.85796 1.26864 2.35841 -0.79817 0.28806 -2.86853 -3.11806 0.01511 1.07099 -2.07902 -1.01607 2.11711 3.12669 -0.01139 -1.06157 2.08354 1.02235 -2.11573 -3.13469 0.00340 0.00695 -3.13814 -3.13706 0.00223 0.02013 -3.12376 2.10164 -0.00845 -2.11773 -1.03789 3.13522 1.02593 -0.02076 2.09237 -2.13982 3.11865 -1.05140 0.99959 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000031 0.000006 0.007167 0.001414 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.360726e-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 3 3 3 4 4 4 5 5 5 5 7 7 9 9 10 10 11 11 11 12 12 12 6 8 4 6 7 9 13 14 6 8 15 16 8 17 10 18 11 12 19 20 21 22 23 24 1.258 1.2593 1.5084 1.5107 1.3752 1.5293 1.1076 1.1025 1.532 1.5372 1.1052 1.1049 1.4899 1.0935 1.3641 1.0984 1.5208 1.5182 1.108 1.1033 1.1082 1.1022 1.1081 1.1077 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 6 3 3 3 9 9 13 6 6 6 8 8 15 1 1 3 3 3 8 2 2 5 4 4 10 9 9 11 10 10 10 19 19 20 10 10 10 22 22 23 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 6 7 7 9 13 14 13 14 14 8 15 16 15 16 16 3 5 5 8 17 17 5 7 7 10 18 18 11 12 12 19 20 21 20 21 21 22 23 24 23 24 24 121.424 129.5047 109.0565 110.206 108.4811 110.3236 108.1475 111.6139 107.9643 103.7168 111.4852 111.8242 111.4161 111.6231 106.8723 124.7585 127.063 108.1766 111.4594 126.5981 121.9424 126.388 126.0283 107.5834 126.9851 114.2204 118.7891 120.3184 125.0296 114.6519 110.9711 111.902 110.8462 108.141 106.5998 108.176 113.5424 110.3836 110.5008 107.7225 107.9188 106.4779 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 6 7 7 7 4 4 7 7 4 4 6 6 3 3 13 13 14 14 8 8 15 15 16 16 6 6 15 15 16 16 3 3 17 17 4 4 18 18 9 9 9 12 12 12 9 9 9 11 11 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 4 4 4 4 4 4 6 6 6 6 7 7 7 7 9 9 9 9 9 9 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 9 13 14 9 13 14 1 5 1 5 8 17 8 17 10 18 10 18 10 18 1 3 1 3 1 3 2 7 2 7 2 7 2 5 2 5 11 12 11 12 19 20 21 19 20 21 22 23 24 22 23 -71.2856 46.9403 165.0119 107.1555 -134.6186 -16.5469 -2.5369 177.9357 178.7355 -0.7919 -178.2108 1.7838 0.3819 -179.6235 -106.3977 72.7341 135.1716 -45.6966 16.5527 -164.3155 -178.6655 0.8479 61.3344 -119.1522 -58.2445 121.2689 179.1717 -0.629 -60.7812 119.4181 58.6147 -121.1861 -179.6288 0.1728 0.3763 -179.8221 -179.7401 0.1304 1.1634 -178.9661 120.3328 -0.5629 -121.4164 -59.5506 179.5537 58.7002 -1.3162 119.7559 -122.7289 178.5608 -60.3671 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 152.1058 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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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 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 1.13248 0.85917 0.97726 0.84354 1.22146 1.09777 1.07297 0.37490 0.21201 0.35697 1.13248 0.85918 0.97826 0.83461 1.12567 1.19956 1.06720 0.29337 0.31415 0.35690 1.17448 0.81382 0.77221 0.35171 0.87293 0.91950 0.78029 -0.04337 -0.18767 0.09786 1.17416 0.81416 0.72367 0.68600 0.86787 0.95416 0.90493 0.06997 0.27972 0.16179 1.17410 0.81415 0.72911 0.61347 0.91648 0.89864 0.94132 0.15797 0.10227 0.23878 1.17456 0.81372 0.79418 0.35544 0.86697 0.87177 0.76223 0.10795 0.10097 0.14997 1.17439 0.81391 0.75850 0.58463 0.87343 0.95408 0.79853 0.13756 0.19396 0.21463 1.17457 0.81390 0.79601 0.32183 0.84636 0.89310 0.76237 0.09140 0.05001 0.12982 1.17438 0.81407 0.74726 0.49933 0.83859 0.94082 0.83172 0.14947 0.14909 0.15386 1.17445 0.81406 0.75815 0.35670 0.84713 0.89673 0.81336 0.02478 -0.15090 0.08164 1.17418 0.81430 0.72725 0.71366 0.90188 0.93585 0.90873 0.17658 0.24424 0.18836 1.17417 0.81427 0.72521 0.72330 0.93108 0.88849 0.92825 0.22823 0.15872 0.23146 0.51111 0.24153 0.51483 0.24945 0.50508 0.21326 0.50526 0.21121 0.51620 0.18648 0.51854 0.23186 0.51189 0.26537 0.51372 0.24933 0.51204 0.26405 0.51958 0.24345 0.51170 0.26229 0.51207 0.26167 -2.6170 -0.7521 -0.8905 2.8648 -75.1636 -79.7812 -67.4288 9.1007 -2.9839 1.0717 -1.0390 -5.6567 6.6957 9.1007 -2.9839 1.0717 -19.8059 -9.7468 0.3703 -11.5168 35.5120 -1.2050 11.3555 2.5974 -9.3364 4.7021 -2400.5920 -729.0919 -299.4469 124.3082 -36.5866 -22.7831 -5.4678 21.8065 -7.3121 -532.7218 -440.9805 -155.6007 21.3407 -7.1422 -2.1537 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 152.1058 AuxInfo=1/0/N:11,12,9,4,7,5,10,3,8,6,2,1/E:(1,2)/CRV:3.3,5.3,7.3,8.3,9.3,10.3,11.1,12.1/rA:24O1O1C3CCC3C3C3C3C3CCHHHHHHHHHHHH/rB:;;s3;;s1s3s5;s3;s2s5s7;s4;s9;s10;s10;s4;s4;s5;s5;s7;s9;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.843629 0.000000 2.456044 3.571394 0.000000 3.025481 5.001754 1.508385 0.000000 2.500537 2.499111 2.464379 3.901371 0.000000 1.258050 3.642680 1.510742 2.633198 1.531955 0.000000 3.551064 2.452084 1.375153 2.608700 2.442662 2.351595 0.000000 3.644555 1.259275 2.368542 3.846598 1.537205 2.413855 1.489910 0.000000 3.355543 5.783835 2.491457 1.529269 4.533479 3.242021 3.543995 4.640879 0.000000 4.642958 6.410935 3.507744 2.590284 5.532957 4.417284 4.237194 5.404717 1.364131 0.000000 5.421113 7.496858 4.772890 3.966964 6.478775 5.398358 5.523949 6.517429 2.503630 1.520794 0.000000 5.734887 6.516150 4.026252 3.155642 6.191779 5.256113 4.366754 5.686384 2.557946 1.518150 2.558048 0.000000 2.840215 5.627908 2.135678 1.107577 4.223781 2.814871 3.357259 4.431803 2.149535 3.344302 4.580540 4.033525 0.000000 4.072782 5.224718 2.155464 1.102534 4.608580 3.533102 2.782617 4.214020 2.190063 2.773556 4.276701 2.779305 1.787615 0.000000 2.887540 2.879669 3.217880 4.577517 1.105242 2.192884 3.198089 2.196654 4.894065 5.784187 6.512205 6.543304 4.970997 5.352332 0.000000 2.875931 2.870861 3.235413 4.612002 1.104876 2.196847 3.211916 2.198974 5.400579 6.493291 7.470241 7.153147 4.728440 5.297096 1.775152 0.000000 4.574441 2.810587 2.209022 3.000455 3.484681 3.415990 1.093485 2.267035 3.931110 4.346795 5.702524 4.088179 3.848313 2.760418 4.186661 4.201064 0.000000 2.859581 6.139237 2.901702 2.218870 4.490603 3.123796 4.101845 4.944557 1.098404 2.123801 2.683850 3.536622 2.458326 3.118362 4.713313 5.300855 4.697293 0.000000 6.300204 8.472932 5.625605 4.618164 7.489201 6.336457 6.396762 7.490188 3.237057 2.178654 1.107975 2.834198 5.125169 4.774046 7.579396 8.455353 6.480628 3.462090 0.000000 4.993016 7.668775 4.871058 4.153159 6.326471 5.195351 5.782441 6.622878 2.625498 2.186735 1.103284 3.515475 4.594914 4.704568 6.271138 7.267461 6.151994 2.331147 1.790546 0.000000 5.962536 7.454175 5.185499 4.623691 6.674347 5.800435 5.718501 6.603010 3.241968 2.177260 1.108213 2.825939 5.383161 4.884733 6.580216 7.726965 5.829791 3.461734 1.776883 1.791135 0.000000 5.597246 5.992595 3.583308 2.754572 5.861718 4.983520 3.777159 5.200795 2.743578 2.203692 3.527879 1.102173 3.642861 2.059375 6.372532 6.745845 3.343854 3.833400 3.845217 4.373174 3.850316 0.000000 6.235487 6.400852 4.457076 3.905643 6.357503 5.637550 4.539612 5.724560 3.270912 2.168981 2.830767 1.108081 4.893315 3.580260 6.583225 7.381352 4.173473 4.165558 3.205905 3.836505 2.647353 1.784984 0.000000 6.592710 7.592153 4.997173 3.935053 7.241008 6.221826 5.401477 6.760055 3.287694 2.170210 2.808002 1.107741 4.647174 3.465297 7.609656 8.177113 5.073003 4.185345 2.631696 3.824701 3.156263 1.786939 1.775180 0.000000 1.5208070 0.4942508 0.4233762 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= 141 141 141 141 141 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 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= 23724 LenC2= 4351 LenP2D= 15068. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 1.28D-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= 141 141 141 141 141 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -537.668296436843 -537.765201108905 -0.096904672063 -537.859870346135 -0.094669237229 -537.381866379345 0.478003966789 -537.925256323265 -0.543389943920 -537.963776294924 -0.038519971660 -537.964000239962 -0.000223945038 -537.964013735162 -0.000013495200 -537.964020242098 -0.000006506935 -537.963986078113 0.000034163985 -537.963985912262 0.000000165851 -537.963986271062 -0.000000358800 -537.963986301689 -0.000000030627 -537.963986320983 -0.000000019294 -537.963986322146 -0.000000001162 -537.963986322232 -0.000000000087 -537.963986322235 -0.000000000003 -537.963986322256 -0.000000000020 -537.963986322 18 5.362254131169e+02 -2.581593764430e+03 8.438016083696e+02 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. -1.02960389e+00 -2.95912796e-01 -3.50340624e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.022144801 0.055382832 0.003703225 0.045808004 -0.041968248 0.013455506 -0.019371847 0.012063998 -0.010045112 -0.000146347 -0.000788822 -0.010705555 -0.006267620 -0.003457516 -0.005271722 0.005597398 -0.018896126 -0.001286403 0.012022027 -0.012059887 0.003554365 -0.020096658 0.004833786 -0.009469538 -0.008409691 0.022354949 0.005351335 0.005637368 -0.017535596 -0.003302035 0.003453640 0.009751597 -0.003861699 -0.002562682 -0.003925067 0.001953931 0.001417209 0.007038719 -0.001629741 0.000929832 -0.007020223 -0.001286705 0.006179675 0.004487493 0.007238865 0.007928633 0.005383357 0.004627677 0.000362575 -0.009816803 -0.003531626 0.000650372 0.006737987 0.001556900 -0.007267821 -0.004189855 -0.000274962 -0.000869026 0.006156882 0.000813283 -0.000785349 -0.004234979 0.007034615 0.005550784 0.000887961 -0.004347828 -0.000704925 -0.005508984 0.006540967 -0.006910751 -0.005677452 -0.000817742 0.055382832 0.012695426 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -537.978713129959 -537.978722041441 -0.000008911482 -537.978721956738 0.000000084704 -537.978722073285 -0.000000116547 -537.978722083933 -0.000000010648 -537.978722084789 -0.000000000855 -537.978722084874 -0.000000000086 -537.978722084870 0.000000000004 -537.978722084870 0.000000000000 -537.978722085 9 5.353189831949e+02 -2.546194080743e+03 8.266375667042e+02 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.779769 -18.771803 -10.010244 -10.006000 -9.956628 -9.940489 -9.925185 -9.923875 -9.921431 -9.905416 -9.899877 -9.894854 -0.973383 -0.964033 -0.802045 -0.748722 -0.708605 -0.665647 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2.894279 2.404247 2.072545 1.881886 2.289709 2.864138 1.893202 1.936678 2.661678 2.475246 2.635629 1.979867 2.058666 2.417403 2.593083 2.444382 2.638960 2.668249 3.000250 2.945396 2.751054 2.678174 2.977725 3.108827 2.994255 2.922560 2.847906 2.641179 2.953888 2.593099 2.602621 2.697288 2.627282 2.670471 2.656435 2.654134 2.632883 2.775558 2.710905 2.775324 5.131642 5.193843 57.416775 57.408139 57.408201 57.406307 57.385162 57.381990 57.396735 57.397834 57.386100 57.398781 105.844011 105.842772 5.353189831949D+02 PT1665.300S 2017-07-25T03:34:25.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O C C C C C C C C C C H H H H H H H H H H H H -0.148522 -0.161373 0.448244 -0.636435 -0.586285 0.002249 -0.503629 0.120638 -0.298577 0.383885 -0.785037 -0.803184 0.247366 0.235717 0.281663 0.283534 0.297315 0.249598 0.222746 0.236951 0.223912 0.236961 0.226013 0.226251 0.00000 -9.94049 -9.92519 -9.92387 -9.92143 -9.90542 -9.89988 -9.89485 -0.97338 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22.41183 22.46438 22.52246 22.59511 22.62560 22.63134 22.64284 22.68310 22.73729 41.51745 41.53992 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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.77977 -18.77180 -10.01024 -10.00600 -9.95663 -9.94049 -9.92519 -9.92387 -9.92143 -9.90542 -9.89988 -9.89485 -0.97338 -0.96403 -0.80205 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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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 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 1.13256 0.85911 0.98081 0.86032 1.21956 1.09751 1.04255 0.38757 0.23103 0.36381 1.13257 0.85911 0.98221 0.85517 1.11140 1.22399 1.02177 0.30286 0.34734 0.35022 1.17456 0.81387 0.77157 0.39396 0.87186 0.90917 0.75140 -0.06083 -0.16546 0.13955 1.17421 0.81418 0.72170 0.71381 0.85193 0.95208 0.89689 0.07215 0.24917 0.15084 1.17418 0.81416 0.72476 0.65970 0.90154 0.88150 0.93215 0.15726 0.11025 0.23639 1.17466 0.81379 0.79324 0.38774 0.85660 0.86989 0.72675 0.10962 0.08585 0.15147 1.17445 0.81396 0.75905 0.58789 0.86561 0.95398 0.77311 0.12462 0.19380 0.20550 1.17466 0.81397 0.79516 0.33933 0.83914 0.89107 0.72809 0.08092 0.04738 0.14012 1.17444 0.81408 0.74809 0.52084 0.83662 0.91940 0.82848 0.12847 0.15670 0.17300 1.17450 0.81409 0.75848 0.37673 0.84860 0.87825 0.80836 0.04597 -0.14733 0.05463 1.17423 0.81432 0.72567 0.72709 0.90101 0.92497 0.89578 0.19647 0.23909 0.18191 1.17421 0.81431 0.72347 0.73219 0.92625 0.88051 0.92000 0.23226 0.16446 0.22100 0.50558 0.25022 0.51257 0.26642 0.49947 0.22594 0.49981 0.22359 0.50939 0.20669 0.51367 0.23176 0.50719 0.27297 0.51103 0.25452 0.50724 0.27366 0.51365 0.26460 0.50665 0.26626 0.50696 0.26723 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 O O C C C C C C C C C C H H H H H H H H H H H H -0.174812 -0.186634 0.400358 -0.596958 -0.591904 0.030397 -0.451969 0.150144 -0.300103 0.387720 -0.780522 -0.788653 0.244205 0.221010 0.274585 0.276604 0.283920 0.254570 0.219841 0.234451 0.219095 0.221749 0.227091 0.225816 0.00000 -1.14969575e+00 -4.14066339e-01 -2.87383406e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.9222 -1.0525 -0.7305 3.1907 -75.8596 -79.5164 -68.9575 9.6606 -3.8276 3.5553 -1.0818 -4.7385 5.8203 9.6606 -3.8276 3.5553 -39.0442 -23.1138 -1.1573 -12.8598 32.6826 -6.6777 6.2409 3.5361 -3.3683 7.5719 -2656.0986 -786.4599 -299.8902 83.8165 -71.1939 -94.9717 11.6587 5.5160 0.9179 -574.0893 -483.3559 -161.5195 33.2142 -13.7952 -17.9884 0 -537.9787221 5.333E-9 1.115E-5 -0.8042694,-3.5229816,4.327251,7.1824068,-2.8457568,2.6432608 C01 [X(C10H12O2)] -1.1496957 -0.4140663 -0.2873834 @ -0.000002224 0.000009664 -0.000002804 0.000001455 -0.000002345 -0.000001708 0.000040019 0.000001548 0.000003654 -0.000040405 -0.000007585 0.000023868 0.000025220 0.000002910 -0.000007793 -0.000022681 -0.000022805 -0.000015350 -0.000013824 0.000012854 -0.000001021 -0.000004815 -0.000009292 0.000004074 0.000018920 0.000011085 -0.000024645 -0.000005296 -0.000013050 -0.000006618 0.000011940 0.000013381 -0.000006997 -0.000003370 -0.000006004 -0.000008316 0.000008505 0.000007891 0.000005862 0.000005307 -0.000001834 -0.000000785 -0.000003857 0.000001781 0.000003548 0.000000355 0.000004017 0.000009155 0.000001580 -0.000005408 0.000008393 -0.000005491 -0.000001687 0.000001787 -0.000004093 -0.000004720 0.000001846 -0.000001936 0.000000209 -0.000003632 -0.000004346 0.000000649 0.000006661 0.000001964 0.000003218 0.000004427 -0.000003257 0.000003508 0.000003018 0.000000329 0.000002013 0.000003378 152.1058 AuxInfo=1/0/N:11,12,9,4,7,5,10,3,8,6,2,1/E:(1,2)/CRV:3.3,5.3,7.3,8.3,9.3,10.3,11.1,12.1/rA:24O1O1C3CCC3C3C3C3C3CCHHHHHHHHHHHH/rB:;;s3;;s1s3s5;s3;s2s5s7;s4;s9;s10;s10;s4;s4;s5;s5;s7;s9;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000100891 EM64L-G09RevD.01 25-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C10H12O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 152.1058 0 1 AuxInfo=1/0/N:11,12,9,4,7,5,10,3,8,6,2,1/E:(1,2)/CRV:3.3,5.3,7.3,8.3,9.3,10.3,11.1,12.1/rA:24O1O1C3CCC3C3C3C3C3CCHHHHHHHHHHHH/rB:;;s3;;s1s3s5;s3;s2s5s7;s4;s9;s10;s10;s4;s4;s5;s5;s7;s9;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7275.inp" -scrdir="/scratch/" chk=000100891-Freq.chk nprocshared=4 mem=3GB #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 000100891 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 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| 0.000105 0.000035 0.035958 0.010603 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.775800e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 646.2588326097 144 336 144 44 44 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 0 152.1058 AuxInfo=1/0/N:11,12,9,4,7,5,10,3,8,6,2,1/E:(1,2)/CRV:3.3,5.3,7.3,8.3,9.3,10.3,11.1,12.1/rA:24O1O1C3CCC3C3C3C3C3CCHHHHHHHHHHHH/rB:;;s3;;s1s3s5;s3;s2s5s7;s4;s9;s10;s10;s4;s4;s5;s5;s7;s9;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.843629 0.000000 2.456044 3.571394 0.000000 3.025481 5.001754 1.508385 0.000000 2.500537 2.499111 2.464378 3.901371 0.000000 1.258050 3.642681 1.510742 2.633198 1.531955 0.000000 3.551064 2.452084 1.375153 2.608700 2.442662 2.351595 0.000000 3.644555 1.259275 2.368543 3.846598 1.537204 2.413856 1.489910 0.000000 3.355543 5.783835 2.491457 1.529270 4.533479 3.242021 3.543995 4.640879 0.000000 4.642957 6.410935 3.507744 2.590283 5.532956 4.417283 4.237193 5.404717 1.364130 0.000000 5.421112 7.496858 4.772890 3.966963 6.478774 5.398357 5.523949 6.517428 2.503629 1.520794 0.000000 5.734886 6.516149 4.026252 3.155642 6.191778 5.256112 4.366754 5.686384 2.557945 1.518150 2.558048 0.000000 2.840215 5.627907 2.135677 1.107578 4.223781 2.814871 3.357258 4.431804 2.149536 3.344302 4.580540 4.033525 0.000000 4.072782 5.224718 2.155464 1.102534 4.608580 3.533102 2.782617 4.214021 2.190063 2.773555 4.276701 2.779305 1.787616 0.000000 2.887540 2.879669 3.217879 4.577517 1.105242 2.192884 3.198089 2.196654 4.894065 5.784187 6.512204 6.543303 4.970996 5.352331 0.000000 2.875931 2.870861 3.235412 4.612001 1.104876 2.196847 3.211916 2.198974 5.400580 6.493291 7.470240 7.153146 4.728439 5.297096 1.775152 0.000000 4.574441 2.810587 2.209022 3.000455 3.484681 3.415990 1.093485 2.267035 3.931110 4.346795 5.702524 4.088179 3.848314 2.760419 4.186661 4.201064 0.000000 2.859580 6.139236 2.901702 2.218870 4.490603 3.123796 4.101845 4.944557 1.098404 2.123801 2.683850 3.536622 2.458326 3.118362 4.713313 5.300855 4.697293 0.000000 6.300204 8.472931 5.625605 4.618163 7.489201 6.336456 6.396762 7.490187 3.237056 2.178654 1.107975 2.834198 5.125169 4.774046 7.579395 8.455353 6.480628 3.462090 0.000000 4.993016 7.668775 4.871059 4.153160 6.326471 5.195350 5.782441 6.622878 2.625498 2.186735 1.103284 3.515474 4.594915 4.704569 6.271138 7.267461 6.151994 2.331148 1.790546 0.000000 5.962536 7.454176 5.185499 4.623691 6.674347 5.800435 5.718501 6.603011 3.241968 2.177260 1.108213 2.825939 5.383161 4.884733 6.580216 7.726965 5.829791 3.461734 1.776882 1.791135 0.000000 5.597245 5.992594 3.583308 2.754572 5.861717 4.983519 3.777159 5.200795 2.743578 2.203692 3.527880 1.102173 3.642862 2.059375 6.372531 6.745845 3.343854 3.833400 3.845217 4.373175 3.850317 0.000000 6.235487 6.400852 4.457077 3.905643 6.357503 5.637550 4.539612 5.724560 3.270912 2.168982 2.830767 1.108081 4.893315 3.580260 6.583225 7.381352 4.173473 4.165558 3.205905 3.836505 2.647354 1.784985 0.000000 6.592709 7.592153 4.997173 3.935053 7.241008 6.221826 5.401477 6.760055 3.287694 2.170210 2.808002 1.107742 4.647174 3.465297 7.609655 8.177113 5.073004 4.185345 2.631695 3.824700 3.156263 1.786940 1.775181 0.000000 C10H12O2 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 0 152.1058 AuxInfo=1/0/N:11,12,9,4,7,5,10,3,8,6,2,1/E:(1,2)/CRV:3.3,5.3,7.3,8.3,9.3,10.3,11.1,12.1/rA:24O1O1C3CCC3C3C3C3C3CCHHHHHHHHHHHH/rB:;;s3;;s1s3s5;s3;s2s5s7;s4;s9;s10;s10;s4;s4;s5;s5;s7;s9;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 1.5208071 0.4942508 0.4233763 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= 23724 LenC2= 4351 LenP2D= 15068. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 1.28D-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= 141 141 141 141 141 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -537.692504293441 -537.779183168862 -0.086678875421 -537.860282816851 -0.081099647989 -537.408717075232 0.451565741619 -537.947443709884 -0.538726634653 -537.977932689501 -0.030488979616 -537.978572961306 -0.000640271805 -537.978640426309 -0.000067465003 -537.978648922344 -0.000008496036 -537.978650629594 -0.000001707250 -537.978725636658 -0.000075007064 -537.978725738240 -0.000000101582 -537.978725708400 0.000000029840 -537.978725766137 -0.000000057737 -537.978725773276 -0.000000007139 -537.978725773386 -0.000000000110 -537.978725773434 -0.000000000048 -537.978725773443 -0.000000000009 -537.978725773432 0.000000000012 -537.978725773 19 5.353188567488e+02 -2.546193801736e+03 8.266373866038e+02 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= 402653184 MDV= 348068391 LenX= 348068391 LenY= 348047214 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= 402652796 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=56033394. 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= 5.87D-15 1.33D-09 XBig12= 3.03D+02 1.06D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 5.87D-15 1.33D-09 XBig12= 1.02D+02 2.16D+00. 72 vectors produced by pass 2 Test12= 5.87D-15 1.33D-09 XBig12= 2.09D-01 4.44D-02. 72 vectors produced by pass 3 Test12= 5.87D-15 1.33D-09 XBig12= 8.41D-05 9.45D-04. 40 vectors produced by pass 4 Test12= 5.87D-15 1.33D-09 XBig12= 8.39D-09 9.82D-06. 4 vectors produced by pass 5 Test12= 5.87D-15 1.33D-09 XBig12= 7.24D-13 8.62D-08. 1 vectors produced by pass 6 Test12= 5.87D-15 1.33D-09 XBig12= 3.85D-16 2.32D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 333 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 116.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 150.430 6.992 119.412 2.277 1.450 80.317 252.157 49.499 284.730 11.683 21.326 133.730 (Enter /mnt/data/applications/G09/g09/l716.exe) PT786.200S 2017-07-25T03:37:58.000+02:00 -18.77977 -18.77181 -10.01025 -10.00601 -9.95664 -9.94050 -9.92519 -9.92388 -9.92143 -9.90542 -9.89988 -9.89486 -0.97339 -0.96404 -0.80205 -0.74872 -0.70861 -0.66565 -0.63265 -0.61042 -0.57672 -0.51930 -0.48276 -0.47053 -0.44511 -0.43888 -0.41775 -0.40493 -0.39438 -0.38929 -0.38443 -0.37304 -0.36557 -0.35551 -0.34758 -0.34677 -0.33739 -0.33372 -0.32197 -0.30474 -0.26479 -0.23347 -0.21777 -0.20666 -0.13543 -0.06178 -0.02042 0.01557 0.06901 0.08811 0.09627 0.09943 0.11050 0.11398 0.12077 0.12693 0.14321 0.14706 0.15255 0.16422 0.16950 0.17166 0.18030 0.18902 0.19972 0.20050 0.20886 0.22073 0.23118 0.23716 0.25870 0.26494 0.27125 0.28347 0.30230 0.30580 0.32001 0.32539 0.33504 0.34129 0.34745 0.35972 0.36485 0.37384 0.39200 0.40375 0.41692 0.42251 0.43133 0.45313 0.46522 0.48012 0.49076 0.49708 0.50849 0.51896 0.52257 0.55849 0.58140 0.62502 0.65480 0.66237 0.71697 0.74298 0.76061 0.77486 0.78669 0.80243 0.85628 0.86591 0.88695 0.89977 0.91511 0.94075 0.96684 0.97319 0.99658 1.03410 1.04882 1.08329 1.08954 1.10230 1.12561 1.13584 1.16307 1.27846 1.30522 1.31252 1.33440 1.36755 1.64101 1.69357 22.30178 22.41182 22.46438 22.52245 22.59510 22.62559 22.63133 22.64283 22.68309 22.73728 41.51744 41.53992 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 O O C C C C C C C C C C H H H H H H H H H H H H -0.174830 -0.186645 0.400277 -0.596909 -0.591971 0.030456 -0.451979 0.150185 -0.300113 0.387760 -0.780515 -0.788722 0.244203 0.221020 0.274598 0.276620 0.283931 0.254569 0.219841 0.234451 0.219094 0.221760 0.227092 0.225827 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 C C C C C C C C C C -0.174830 -0.186645 0.400277 -0.131686 -0.040753 0.030456 -0.168049 0.150185 -0.045544 0.387760 -0.107129 -0.114043 0.00000 1.18378931e+00 -3.01349708e-01 2.88872182e-01 1.50430381e+02 6.99187076e+00 1.19412264e+02 2.27697159e+00 1.44978193e+00 8.03172820e+01 -8.2449 -1.8896 -0.0008 -0.0006 -0.0002 5.1875 27.1731 34.9553 69.2582 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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