Gaussian 09 GINC-KIMIK2075 CBGUSER 000220041 EM64L-G09RevD.01 27-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 176.12719999999996 0 1 AuxInfo=1/0/N:10,8,9,14,12,11,4,5,13,6,7,3,2,1/E:(2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3/rA:28OOCC3C3C3C3CCCC3C3C3C3HHHHHHHHHHHHHH/rB:;s1;s3;s4;s5;s1s6;s3;s3;s5;s6;s7;s2s11;s12s13;s4;s8;s8;s8;s9;s9;s9;s11;s10;s10;s10;s12;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23893.inp" -scrdir="/scratch/" chk=000220041.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000220041 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 12 12 12 12 12 12 12 12 12 12 12 12 1 1 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 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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 R28 R29 1 1 2 2 3 3 3 4 4 5 5 6 6 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 14 3 7 13 28 4 8 9 5 15 6 10 7 11 12 16 17 18 19 20 21 23 24 25 13 22 14 26 14 27 1.4864 1.3653 1.3814 0.9855 1.5008 1.5288 1.5274 1.3446 1.0873 1.47 1.4942 1.409 1.4075 1.4157 1.0938 1.0971 1.0974 1.0974 1.0937 1.0986 1.0998 1.0983 1.0995 1.3934 1.0856 1.3829 1.0891 1.4131 1.0891 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A49 A50 3 13 1 1 1 4 4 8 3 3 5 4 4 6 5 5 7 1 1 6 3 3 3 16 16 17 3 3 3 19 19 20 5 5 5 23 23 24 6 6 13 7 7 14 2 2 11 12 12 13 1 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 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 13 13 13 14 14 14 7 28 4 8 9 8 9 9 5 15 15 6 10 10 7 11 11 6 12 12 16 17 18 17 18 18 19 20 21 20 21 21 23 24 25 24 25 25 13 22 22 14 26 26 11 14 14 13 27 27 119.7532 111.7619 113.3499 104.3378 101.7041 111.4189 112.3279 113.1024 123.7239 114.1492 122.1222 119.3546 121.8768 118.765 117.9111 123.8644 118.2204 123.7108 114.0359 122.2349 111.8163 111.0652 110.8553 107.8624 108.1436 106.9012 111.1084 111.8505 110.6806 108.2218 106.6954 108.0859 111.1841 112.576 111.1451 106.9624 107.716 106.995 118.9999 120.3015 120.6986 119.1457 119.0391 121.8153 122.8371 114.3976 122.7654 118.6251 122.029 119.3458 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 7 7 7 3 3 28 28 1 1 8 8 9 9 1 1 1 4 4 4 9 9 9 1 1 1 4 4 4 8 8 8 3 3 15 15 4 4 10 10 4 4 4 6 6 6 5 5 11 11 5 5 7 7 1 1 6 6 6 6 22 22 7 7 26 26 2 2 11 11 1 1 1 1 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 11 11 11 11 12 12 12 12 13 13 13 13 3 3 3 7 7 13 13 4 4 4 4 4 4 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 5 5 5 5 6 6 6 6 10 10 10 10 10 10 7 7 7 7 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 4 8 9 6 12 11 14 5 15 5 15 5 15 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 6 10 6 10 7 11 7 11 23 24 25 23 24 25 1 12 1 12 13 22 13 22 14 26 14 26 2 14 2 14 13 27 13 27 12 27 12 27 -17.3446 104.0474 -138.1427 11.9804 -169.5552 0.2078 -179.745 12.3665 -168.4049 -104.9616 74.267 126.9589 -53.8126 170.3663 -69.0871 49.6063 -66.9704 53.5763 172.2696 60.6922 -178.7611 -60.0678 72.1488 -166.7916 -46.2026 -49.3613 71.6983 -167.7127 -176.547 -55.4874 65.1016 -1.237 179.4585 179.5942 0.2897 -5.6785 175.0756 173.6477 -5.5982 122.4592 2.4601 -117.5534 -56.8492 -176.8483 63.1382 0.171 -178.171 179.4604 1.1184 178.5727 -1.3662 -0.671 179.39 -179.2419 0.8008 -0.752 179.2907 179.9371 -0.114 -0.1242 179.8248 -0.0582 -179.9072 179.8979 0.0489 -179.5576 0.2955 0.4895 -179.6574 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 158 168 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= 6328 NPrTT= 32214 LenC2= 5963 LenP2D= 20475. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 4.13D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 158 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00338 0.00359 0.00398 0.00716 0.01472 0.01560 0.01626 0.01770 0.01911 0.01948 0.02008 0.02021 0.02066 0.02084 0.02098 0.02113 0.02178 0.04839 0.05605 0.05644 0.05678 0.05749 0.06725 0.07212 0.07249 0.08862 0.14292 0.14950 0.15668 0.15943 0.15990 0.15999 0.16000 0.16000 0.16000 0.16002 0.16007 0.16036 0.16122 0.16288 0.16772 0.18117 0.22305 0.23076 0.23577 0.24065 0.24785 0.24915 0.25591 0.28657 0.30101 0.31104 0.31762 0.33065 0.33710 0.33745 0.33868 0.33901 0.33979 0.34095 0.34242 0.34387 0.34469 0.34917 0.34992 0.35169 0.35214 0.35524 0.39172 0.40548 0.42267 0.43327 0.45813 0.48365 0.48517 0.50098 0.50418 0.55596 RFO step: Lambda= 0.00000000D+00. 1 2 0.00054395 0.00000022 0.00000052 0.00000051 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 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 A49 A50 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 2.85397 2.65523 2.66822 1.86882 2.87668 2.92594 2.90437 2.58245 2.07315 2.79536 2.86406 2.69594 2.68406 2.66652 2.08897 2.08650 2.08760 2.08425 2.08808 2.08525 2.09097 2.08429 2.09307 2.66745 2.07412 2.66209 2.06726 2.67259 2.06662 2.03649 1.93159 1.92122 1.87923 1.81433 1.93601 1.95776 1.94992 2.14186 2.03409 2.10634 2.06778 2.12703 2.08814 2.06534 2.15189 2.06433 2.12356 2.04761 2.10987 1.92586 1.92909 1.92356 1.88685 1.89838 1.89930 1.92906 1.92515 1.91957 1.90017 1.89399 1.89522 1.94481 1.93671 1.94266 1.88807 1.87020 1.87841 2.10515 2.08492 2.09309 2.09799 2.07438 2.11081 2.14491 2.03551 2.10276 2.08593 2.11788 2.07937 -0.69360 1.41883 -2.79358 0.46665 -2.74469 0.00135 -3.13447 0.51977 -2.66708 -1.55828 1.53805 2.53084 -0.65601 3.13074 -1.06633 1.03382 -1.04931 1.03681 3.13696 1.14914 -3.04793 -0.94778 1.10147 -3.07948 -0.98948 -0.97367 1.12857 -3.06461 3.12306 -1.05788 1.03212 -0.08155 3.08324 3.10712 -0.01127 -0.21317 2.99082 2.90575 -0.17344 2.13561 0.03044 -2.06105 -0.98252 -3.08769 1.10401 0.01282 -3.05657 3.09518 0.02580 3.07155 -0.06267 -0.00767 3.14130 -3.09660 0.04716 -0.02417 3.11959 3.13543 -0.01215 -0.01357 3.12203 0.00392 -3.13251 -3.13989 0.00687 -3.13308 0.00346 0.01413 -3.13251 0.00003 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00012 -0.00003 0.00003 0.00001 -0.00005 -0.00001 0.00004 0.00000 0.00001 -0.00004 0.00002 0.00000 -0.00002 -0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00019 -0.00007 0.00012 -0.00012 -0.00001 0.00006 -0.00002 -0.00002 0.00014 -0.00006 -0.00008 0.00002 -0.00005 0.00003 0.00002 -0.00003 0.00001 0.00011 -0.00008 -0.00002 -0.00001 -0.00002 -0.00002 0.00002 0.00000 0.00003 0.00003 -0.00008 -0.00003 0.00002 0.00005 0.00002 0.00002 -0.00004 -0.00005 0.00003 0.00001 0.00004 0.00001 -0.00004 0.00003 0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00002 0.00001 -0.00002 0.00001 0.00102 0.00108 0.00099 -0.00083 -0.00070 0.00013 0.00010 -0.00060 -0.00055 -0.00056 -0.00051 -0.00055 -0.00050 0.00018 0.00018 0.00019 0.00028 0.00028 0.00029 0.00027 0.00028 0.00029 0.00019 0.00018 0.00013 0.00007 0.00006 0.00001 0.00003 0.00002 -0.00003 -0.00004 -0.00005 -0.00009 -0.00011 0.00028 0.00030 0.00030 0.00031 0.00030 0.00028 0.00029 0.00028 0.00026 0.00027 0.00016 0.00003 0.00014 0.00001 -0.00002 -0.00007 -0.00001 -0.00005 -0.00014 -0.00013 -0.00001 0.00000 -0.00003 -0.00001 0.00001 0.00004 -0.00001 -0.00001 -0.00001 -0.00002 0.00004 0.00004 0.00002 0.00002 0.00005 -0.00002 0.00002 0.00000 -0.00003 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00002 0.00002 0.00000 0.00002 -0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00010 0.00001 -0.00005 0.00006 0.00007 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00002 -0.00002 -0.00001 -0.00003 0.00002 0.00002 -0.00003 0.00006 0.00001 -0.00002 0.00000 -0.00002 0.00002 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00002 -0.00001 0.00000 0.00001 -0.00002 -0.00002 0.00004 0.00006 -0.00005 -0.00002 -0.00001 -0.00008 0.00022 0.00023 -0.00010 -0.00002 0.00005 0.00013 -0.00005 0.00004 -0.00011 -0.00015 -0.00015 -0.00019 -0.00023 -0.00023 -0.00009 -0.00013 -0.00013 0.00015 0.00014 0.00016 0.00010 0.00009 0.00011 0.00006 0.00005 0.00008 0.00007 0.00002 -0.00002 -0.00007 -0.00001 -0.00003 0.00004 0.00002 0.00031 0.00030 0.00031 0.00026 0.00025 0.00026 -0.00003 0.00004 -0.00001 0.00007 -0.00003 0.00002 -0.00006 -0.00001 0.00003 0.00003 -0.00004 -0.00004 0.00002 0.00002 -0.00003 -0.00004 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00017 -0.00005 0.00005 0.00001 -0.00008 0.00001 0.00004 0.00001 0.00001 -0.00004 0.00003 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00020 -0.00008 0.00013 -0.00023 -0.00001 0.00001 0.00004 0.00004 0.00015 -0.00007 -0.00007 0.00003 -0.00006 0.00003 0.00002 -0.00002 0.00001 0.00012 -0.00008 -0.00004 0.00000 -0.00004 -0.00003 -0.00001 0.00003 0.00004 -0.00001 -0.00002 -0.00002 0.00000 0.00005 0.00000 0.00004 -0.00002 -0.00007 0.00001 0.00001 0.00003 0.00002 -0.00004 0.00002 0.00003 0.00001 -0.00004 0.00000 0.00001 -0.00001 0.00000 -0.00004 0.00005 0.00108 0.00103 0.00098 -0.00083 -0.00078 0.00035 0.00033 -0.00070 -0.00056 -0.00051 -0.00037 -0.00060 -0.00047 0.00006 0.00003 0.00005 0.00009 0.00005 0.00007 0.00018 0.00014 0.00016 0.00034 0.00032 0.00030 0.00016 0.00015 0.00013 0.00009 0.00008 0.00005 0.00004 -0.00003 -0.00011 -0.00018 0.00027 0.00026 0.00034 0.00033 0.00061 0.00058 0.00060 0.00054 0.00051 0.00053 0.00013 0.00008 0.00014 0.00008 -0.00005 -0.00005 -0.00006 -0.00006 -0.00011 -0.00010 -0.00005 -0.00004 -0.00001 0.00001 -0.00002 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 0.00005 0.00005 0.00003 0.00003 2.85414 2.65518 2.66826 1.86882 2.87660 2.92595 2.90441 2.58246 2.07316 2.79532 2.86409 2.69594 2.68406 2.66653 2.08898 2.08651 2.08758 2.08424 2.08808 2.08524 2.09096 2.08428 2.09307 2.66744 2.07412 2.66208 2.06726 2.67256 2.06663 2.03669 1.93151 1.92134 1.87900 1.81432 1.93602 1.95780 1.94996 2.14202 2.03401 2.10627 2.06781 2.12697 2.08817 2.06536 2.15187 2.06433 2.12369 2.04753 2.10983 1.92586 1.92905 1.92353 1.88685 1.89841 1.89935 1.92905 1.92513 1.91955 1.90017 1.89404 1.89522 1.94485 1.93669 1.94259 1.88808 1.87021 1.87844 2.10517 2.08489 2.09311 2.09802 2.07440 2.11077 2.14490 2.03552 2.10275 2.08592 2.11784 2.07941 -0.69252 1.41986 -2.79261 0.46581 -2.74547 0.00170 -3.13414 0.51907 -2.66764 -1.55879 1.53768 2.53023 -0.65648 3.13080 -1.06630 1.03386 -1.04922 1.03687 3.13703 1.14932 -3.04778 -0.94762 1.10180 -3.07916 -0.98919 -0.97350 1.12873 -3.06449 3.12315 -1.05780 1.03217 -0.08151 3.08321 3.10701 -0.01145 -0.21290 2.99109 2.90609 -0.17311 2.13621 0.03102 -2.06045 -0.98198 -3.08718 1.10454 0.01295 -3.05649 3.09532 0.02588 3.07150 -0.06272 -0.00774 3.14124 -3.09671 0.04706 -0.02422 3.11955 3.13542 -0.01214 -0.01359 3.12204 0.00391 -3.13251 -3.13991 0.00685 -3.13303 0.00351 0.01416 -3.13248 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000028 0.000004 0.002380 0.000544 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.714003e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 2 2 3 3 3 4 4 5 5 6 6 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 14 3 7 13 28 4 8 9 5 15 6 10 7 11 12 16 17 18 19 20 21 23 24 25 13 22 14 26 14 27 1.5103 1.4051 1.412 0.9889 1.5223 1.5483 1.5369 1.3666 1.0971 1.4792 1.5156 1.4266 1.4203 1.4111 1.1054 1.1041 1.1047 1.1029 1.105 1.1035 1.1065 1.103 1.1076 1.4116 1.0976 1.4087 1.0939 1.4143 1.0936 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 3 13 1 1 1 4 4 8 3 3 5 4 4 6 5 5 7 1 1 6 3 3 3 16 16 17 3 3 3 19 19 20 5 5 5 23 23 24 6 6 13 7 7 14 2 2 11 12 12 13 1 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 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 13 13 13 14 14 14 7 28 4 8 9 8 9 9 5 15 15 6 10 10 7 11 11 6 12 12 16 17 18 17 18 18 19 20 21 20 21 21 23 24 25 24 25 25 13 22 22 14 26 26 11 14 14 13 27 27 116.6823 110.6719 110.0775 107.6718 103.9533 110.9253 112.1716 111.722 122.7197 116.5445 120.6844 118.4748 121.8701 119.6418 118.3352 123.2943 118.2773 121.6712 117.3194 120.8866 110.3435 110.5286 110.2116 108.1087 108.7694 108.8221 110.5268 110.3028 109.9834 108.8715 108.5178 108.588 111.4297 110.9656 111.3063 108.1783 107.1544 107.6248 120.6163 119.4574 119.925 120.2062 118.8532 120.9405 122.894 116.6259 120.4792 119.5147 121.3456 119.139 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 7 7 7 3 3 28 28 1 1 8 8 9 9 1 1 1 4 4 4 9 9 9 1 1 1 4 4 4 8 8 8 3 3 15 15 4 4 10 10 4 4 4 6 6 6 5 5 11 11 5 5 7 7 1 1 6 6 6 6 22 22 7 7 26 26 2 2 11 1 1 1 1 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 11 11 11 11 12 12 12 12 13 13 13 3 3 3 7 7 13 13 4 4 4 4 4 4 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 5 5 5 5 6 6 6 6 10 10 10 10 10 10 7 7 7 7 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 4 8 9 6 12 11 14 5 15 5 15 5 15 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 6 10 6 10 7 11 7 11 23 24 25 23 24 25 1 12 1 12 13 22 13 22 14 26 14 26 2 14 2 14 13 27 13 27 12 27 12 -39.7405 81.2931 -160.0605 26.7369 -157.2591 0.0772 -179.592 29.7808 -152.8122 -89.283 88.124 145.0062 -37.5868 179.3781 -61.0961 59.2334 -60.1208 59.405 179.7345 65.8409 -174.6334 -54.3039 63.1094 -176.4413 -56.6932 -55.7869 64.6625 -175.5894 178.9384 -60.6122 59.1359 -4.6725 176.6569 178.0249 -0.6457 -12.2139 171.3615 166.4871 -9.9374 122.3612 1.744 -118.0893 -56.2943 -176.9114 63.2552 0.7343 -175.1285 177.3409 1.4782 175.9869 -3.5905 -0.4396 179.983 -177.4222 2.7023 -1.385 178.7394 179.647 -0.6961 -0.7776 178.8793 0.2245 -179.4794 -179.9026 0.3935 -179.5124 0.1981 0.8099 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 176.12719999999996 AuxInfo=1/0/N:10,8,9,14,12,11,4,5,13,6,7,3,2,1/E:(2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3/rA:28OOCC3C3C3C3CCCC3C3C3C3HHHHHHHHHHHHHH/rB:;s1;s3;s4;s5;s1s6;s3;s3;s5;s6;s7;s2s11;s12s13;s4;s8;s8;s8;s9;s9;s9;s11;s10;s10;s10;s12;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.486982 0.000000 1.486357 6.448184 0.000000 2.495995 6.121045 1.500815 0.000000 2.859516 4.973062 2.510204 1.344596 0.000000 2.446369 3.701359 2.898762 2.430364 1.469991 0.000000 1.365332 4.128226 2.467307 2.792203 2.466814 1.408986 0.000000 2.381604 7.106935 1.528829 2.503115 3.459719 3.790461 3.303900 0.000000 2.337399 7.544760 1.527441 2.515417 3.625250 4.078740 3.521734 2.550086 0.000000 4.348391 5.274424 3.890759 2.482413 1.494159 2.550938 3.823818 4.733461 4.863922 0.000000 3.696869 2.436691 4.300919 3.735859 2.539229 1.407484 2.416971 5.084932 5.461573 2.979094 0.000000 2.332971 3.621236 3.714613 4.206708 3.790211 2.473294 1.415660 4.348753 4.599139 5.019845 2.830058 0.000000 4.111161 1.381447 5.078515 4.841600 3.790993 2.413318 2.749399 5.778566 6.175390 4.369754 1.393384 2.404539 0.000000 3.608795 2.349022 4.871463 5.058898 4.308223 2.840828 2.413223 5.499102 5.840844 5.242220 2.463646 1.382949 1.413086 0.000000 3.453169 7.083611 2.184042 1.087346 2.131918 3.440465 3.876520 2.917891 2.775928 2.734058 4.659822 5.289710 5.848146 6.136406 0.000000 3.360692 8.037549 2.185581 2.835580 3.966838 4.600402 4.296936 1.093841 2.834234 5.040272 5.903217 5.416344 6.723267 6.543130 2.832900 0.000000 2.705416 6.568612 2.178714 2.721887 3.323083 3.515403 3.207489 1.097136 3.501607 4.501336 4.640937 4.178442 5.316920 5.150587 3.246280 1.770991 0.000000 2.538589 7.474791 2.176255 3.454280 4.354211 4.422194 3.613228 1.097370 2.816418 5.714796 5.673686 4.374961 6.149815 5.622827 3.926392 1.774341 1.762942 0.000000 2.683262 7.382603 2.178247 2.708934 3.591733 4.038586 3.617381 3.501844 1.097423 4.697781 5.333349 4.665482 6.059125 5.802637 2.969969 3.822456 4.337156 3.833499 0.000000 3.320415 8.470952 2.184642 2.888947 4.164544 4.882254 4.483782 2.795234 1.093665 5.228063 6.279166 5.628116 7.106196 6.854661 2.733711 2.639144 3.813903 3.134744 1.775118 0.000000 2.453342 7.848981 2.173775 3.456944 4.466684 4.638168 3.770937 2.853703 1.098621 5.805363 5.977595 4.574467 6.481130 5.909087 3.829284 3.255960 3.839918 2.680452 1.761826 1.774564 0.000000 4.601951 2.706246 4.971700 4.115867 2.788879 2.168249 3.408666 5.740225 6.133201 2.642726 1.085572 3.915454 2.159731 3.443614 4.875860 6.437290 5.244145 6.451306 5.954575 6.849038 6.772077 0.000000 4.792090 5.018476 4.541189 3.221925 2.151673 2.832228 4.127128 5.579484 5.346403 1.099793 2.945457 5.177219 4.258119 5.233261 3.521139 5.958693 5.412706 6.496722 4.967257 5.796067 6.256163 2.463952 0.000000 4.899180 6.371434 4.130025 2.629379 2.167652 3.489932 4.628809 4.909315 4.919878 1.098277 4.067477 5.920407 5.455270 6.267260 2.417527 4.981500 4.796452 5.956611 4.764086 5.058516 5.955340 3.723370 1.766505 0.000000 4.891780 5.051475 4.515869 3.194228 2.150975 2.875491 4.214630 5.094375 5.677054 1.099513 2.960121 5.285872 4.311758 5.328313 3.472230 5.409117 4.630839 6.075271 5.637468 6.037907 6.570782 2.398475 1.776067 1.766652 0.000000 2.517772 4.511537 3.991621 4.803701 4.631452 3.444415 2.164925 4.489715 4.655824 5.959101 3.918469 1.089065 3.410130 2.164858 5.851829 5.571636 4.457368 4.248651 4.803848 5.697527 4.371516 5.003999 6.152401 6.790530 6.276603 0.000000 4.498146 2.536331 5.842331 6.126756 5.397085 3.929145 3.418640 6.396386 6.740431 6.299005 3.434213 2.167095 2.165972 1.089108 7.208419 7.465353 6.040019 6.396429 6.700194 7.779307 6.689969 4.320472 6.237528 7.337563 6.340602 2.534691 0.000000 5.988238 0.985461 6.778426 6.237149 4.984790 3.910033 4.626506 7.457656 7.910035 5.000909 2.515387 4.366983 1.972050 3.206338 7.114425 8.311934 6.880267 7.944743 7.712362 8.772298 8.330923 2.362436 4.670025 6.074767 4.666192 5.333529 3.511768 0.000000 1.2629686 0.4965272 0.3882714 -9.91645 -9.90907 -9.90042 -9.89753 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3.833283 4.355024 3.854453 3.512890 1.102935 4.958248 5.729297 4.936797 6.506626 6.177240 2.906716 3.857636 4.352193 3.779772 0.000000 3.387200 8.650249 2.182111 2.834589 4.185165 4.946507 4.590155 2.810139 1.104967 5.245956 6.360310 5.781114 7.261892 7.021637 2.625115 2.666646 3.838593 3.100900 1.796049 0.000000 2.597036 8.220368 2.176912 3.488632 4.611667 4.844804 3.995055 2.792762 1.103467 5.960493 6.225344 4.863833 6.810117 6.236573 3.802540 3.222458 3.778594 2.545004 1.790858 1.793298 0.000000 4.644894 2.736007 4.962874 4.127960 2.787133 2.180676 3.441151 5.432293 6.326393 2.667876 1.097576 3.921833 2.177828 3.445611 4.881855 5.996327 4.750733 6.251082 6.360153 6.897608 6.999609 0.000000 4.766891 5.085983 4.606973 3.265653 2.178707 2.876517 4.145846 5.525026 5.571482 1.106493 3.015260 5.160721 4.311902 5.234799 3.537204 5.816569 5.277660 6.498854 5.333515 5.925188 6.511100 2.564508 0.000000 4.875217 6.432057 4.156278 2.635236 2.170204 3.512468 4.652465 4.897783 4.982747 1.102956 4.105838 5.925289 5.507634 6.287275 2.396124 4.857391 4.816841 5.964039 4.916284 5.010781 6.027884 3.756235 1.789501 0.000000 4.972681 5.082356 4.559834 3.241441 2.178010 2.923064 4.300374 4.984809 5.778211 1.107605 2.984061 5.348173 4.358565 5.377561 3.502360 5.121241 4.510030 6.033865 5.876390 5.984976 6.685261 2.364915 1.781591 1.784120 0.000000 2.600591 4.586022 4.041963 4.845013 4.656044 3.449417 2.162783 4.436813 4.861314 5.988545 3.918063 1.093948 3.438368 2.183087 5.902952 5.538524 4.223750 4.304674 5.013871 5.891965 4.677211 5.015568 6.131116 6.803080 6.357887 0.000000 4.590242 2.597783 5.872801 6.169004 5.421857 3.945727 3.443857 6.177453 6.989539 6.330851 3.436058 2.187073 2.168499 1.093610 7.254431 7.209754 5.581323 6.291589 7.071214 7.958158 7.024854 4.336956 6.242038 7.363307 6.399186 2.540074 0.000000 6.092639 0.988935 6.805222 6.280259 5.008955 3.952125 4.697763 7.141399 8.176059 5.026358 2.541002 4.423111 1.989341 3.244938 7.148506 7.866433 6.328430 7.747225 8.201868 8.895841 8.655606 2.373762 4.732826 6.109631 4.648534 5.388610 3.569015 0.000000 1.2484865 0.4860930 0.3827454 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= 166 166 166 166 166 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 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= 6328 NPrTT= 32214 LenC2= 5956 LenP2D= 20407. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 4.27D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 165 165 165 165 165 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -615.013329165127 -615.114858973279 -0.101529808153 -615.288182913922 -0.173323940643 -615.291806557607 -0.003623643684 -615.299632387390 -0.007825829783 -615.300368389386 -0.000736001996 -615.300389626935 -0.000021237549 -615.300393690345 -0.000004063409 -615.300239501415 0.000154188930 -615.300239597082 -0.000000095667 -615.300239815262 -0.000000218181 -615.300240031432 -0.000000216170 -615.300240034057 -0.000000002625 -615.300240034625 -0.000000000568 -615.300240034744 -0.000000000118 -615.300240034724 0.000000000020 -615.300240035 16 6.129070571577e+02 -3.206502945814e+03 1.092209505589e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288920. IVT= 105294 IEndB= 105294 NGot= 402653184 MDV= 301777585 LenX= 301777585 LenY= 301748920 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.89519053e-01 1.09812713e+00 -1.39221138e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.009584595 -0.005610186 0.005600380 0.024520754 0.005627828 -0.002191916 -0.005010380 -0.011366171 0.000737006 -0.013122141 -0.005312989 0.002062838 0.011948197 0.004339120 0.000319802 -0.007091460 0.001372348 -0.000841607 0.016089158 -0.012150230 -0.001627951 -0.004256291 -0.001428951 -0.007640809 -0.007578629 -0.000188891 0.005234072 0.000219338 0.009670768 0.000555698 -0.002560404 -0.001536409 0.000696878 -0.010417573 0.001778459 0.000692612 0.002550289 -0.008969953 0.000506057 0.008199667 0.003757557 -0.000588686 -0.003318977 0.005826970 0.000554306 -0.006721379 0.004331699 -0.001122455 0.003963727 0.002688850 -0.002197539 -0.001470683 -0.004834495 0.002672954 0.002604525 0.002752889 0.002663675 -0.007086291 0.003814915 -0.001329707 0.000136171 -0.003537447 -0.003111848 0.002378299 0.006929413 -0.000500457 0.003948421 0.001160224 0.002644050 -0.004015853 0.000040082 -0.000104084 0.003757258 0.001900224 -0.003493306 -0.001766312 -0.002408890 0.000225537 0.002779217 -0.000878644 -0.000200236 0.000905948 0.002231910 -0.000215264 0.024520754 0.005723658 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -615.309057706511 -615.309088474726 -0.000030768215 -615.309088237367 0.000000237358 -615.309088634980 -0.000000397612 -615.309088654747 -0.000000019768 -615.309088659918 -0.000000005170 -615.309088660264 -0.000000000346 -615.309088660274 -0.000000000010 -615.309088660285 -0.000000000011 -615.309088660 9 6.122188022031e+02 -3.189123518417e+03 1.083925510103e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288920. IVT= 105294 IEndB= 105294 NGot= 402653184 MDV= 301777585 LenX= 301777585 LenY= 301748920 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.786692 -18.777609 -9.970410 -9.961132 -9.953628 -9.920756 -9.916486 -9.908125 -9.902689 -9.901800 -9.901481 -9.898215 -9.886956 -9.886049 -0.962957 -0.954337 -0.778226 -0.751787 -0.715310 -0.672342 -0.656068 -0.628094 -0.623831 -0.571298 -0.556542 -0.527539 -0.493394 -0.479127 -0.450719 -0.430796 -0.406903 -0.399973 -0.392108 -0.376909 -0.372240 -0.366738 -0.363879 -0.352275 -0.346499 -0.337842 -0.333911 -0.330254 -0.319391 -0.311253 -0.304082 -0.295246 -0.271687 -0.251815 -0.237780 -0.206412 -0.167919 -0.062838 -0.020539 0.016534 0.032819 0.060333 0.080229 0.094744 0.103448 0.114338 0.119429 0.131637 0.133719 0.140326 0.146756 0.153291 0.161480 0.164842 0.168445 0.170160 0.180938 0.182366 0.192086 0.196606 0.203295 0.215385 0.232262 0.236200 0.246775 0.249566 0.253712 0.275244 0.281838 0.283148 0.302143 0.307514 0.323624 0.329217 0.337609 0.349815 0.358641 0.362885 0.370564 0.378028 0.378644 0.386058 0.392560 0.409937 0.416660 0.420300 0.425579 0.428120 0.440358 0.455838 0.461954 0.473770 0.490626 0.506102 0.526930 0.529950 0.543408 0.579121 0.596350 0.604283 0.624957 0.651722 0.660145 0.695587 0.700619 0.710386 0.737703 0.797332 0.811347 0.843811 0.872245 0.888880 0.892157 0.936233 0.949613 0.968104 0.969421 0.986835 0.999848 1.036699 1.050303 1.063612 1.070374 1.087729 1.100182 1.116537 1.124534 1.131331 1.153573 1.159570 1.178453 1.206191 1.264710 1.269115 1.290862 1.350017 1.382253 1.437006 1.718057 1.829463 22.298846 22.488742 22.543952 22.572905 22.612504 22.624305 22.635944 22.643542 22.673535 22.707185 22.760415 22.786681 41.523624 41.594674 29.117094 29.116056 15.961237 15.956772 15.954585 15.955464 15.953331 15.953587 15.954657 15.954535 15.953844 15.955893 15.955598 15.955759 2.577474 2.463643 1.593386 1.554908 1.548764 1.655160 1.731580 1.452041 1.362118 1.499497 1.751564 1.503119 1.674546 1.431367 1.404340 1.418910 1.215379 1.180915 1.222464 1.172781 1.149660 1.320391 1.188640 1.215816 1.156036 1.249901 1.518755 1.649981 1.351368 1.644564 1.412760 1.884249 1.726496 1.608535 1.771820 1.312762 1.835301 1.442574 1.655078 1.639859 1.477023 2.056790 1.292259 1.278388 1.288774 1.566371 1.302127 1.194204 1.163067 1.481698 1.369788 1.270199 1.080162 1.244062 1.183646 1.630650 1.366714 1.277025 1.411981 1.259409 1.259391 1.284890 1.468457 1.313416 1.313624 1.517807 1.686549 1.343276 1.480008 1.521884 1.552248 1.488673 1.071218 1.416261 1.687016 1.921130 1.862146 1.671611 2.106719 1.966755 2.188620 2.085057 1.743796 1.758827 1.763655 2.400687 1.806395 2.238880 2.303926 1.791473 1.542216 1.900883 1.907364 1.995219 2.032132 2.117157 1.866711 2.149627 2.358805 2.397825 3.037660 2.576628 2.722167 2.346416 2.534871 2.563403 2.023605 2.589334 2.164759 2.946734 2.838610 2.652579 3.042571 2.831869 2.850454 2.948672 3.048760 2.871434 2.935165 2.869703 2.812370 2.653113 2.635687 2.706114 2.689315 2.729414 2.723334 2.741014 2.803051 2.815830 2.732077 2.807779 2.747087 2.950611 2.820181 2.780522 2.964471 2.913706 5.087017 5.453555 57.407821 57.408421 57.414162 57.405407 57.399810 57.393846 57.396518 57.383911 57.400792 57.400407 57.398813 57.381081 105.845822 105.840223 6.122188022031D+02 PT1661.100S 2017-11-27T12:34:18.000+01:00 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 25 26 27 28 O O C C C C C C C C C C C C H H H H H H H H H H H H H H -0.281153 -0.434947 0.239765 -0.411690 0.368326 0.282996 0.114700 -0.713231 -0.723029 -0.834285 -0.584638 -0.360400 0.281024 -0.357095 0.248507 0.210008 0.236542 0.239938 0.236655 0.203538 0.242687 0.238351 0.232748 0.234998 0.227895 0.256597 0.257235 0.347960 0.00000 -9.92076 -9.91649 -9.90812 -9.90269 -9.90180 -9.90148 -9.89822 -9.88696 -9.88605 -0.96296 -0.95434 -0.77823 -0.75179 -0.71531 -0.67234 -0.65607 -0.62809 -0.62383 -0.57130 -0.55654 -0.52754 -0.49339 -0.47913 -0.45072 -0.43080 -0.40690 -0.39997 -0.39211 -0.37691 -0.37224 -0.36674 -0.36388 -0.35228 -0.34650 -0.33784 -0.33391 -0.33025 -0.31939 -0.31125 -0.30408 -0.29525 -0.27169 -0.25181 -0.23778 -0.20641 -0.16792 -0.06284 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5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 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 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13237 0.85930 0.94487 0.92628 0.96064 1.19783 1.25851 0.17163 0.39633 0.43948 1.13231 0.85944 0.94803 0.90126 1.06867 1.07822 1.30572 0.34350 0.28153 0.52116 1.17455 0.81387 0.75042 0.49213 0.76883 0.83137 0.88356 -0.02874 0.03175 0.03443 1.17438 0.81398 0.74668 0.55322 0.93343 0.88681 0.78301 0.12376 0.12411 0.25859 1.17440 0.81394 0.75617 0.36793 0.92201 0.89090 0.76539 -0.10144 -0.15023 0.20725 1.17429 0.81386 0.74592 0.47092 0.90898 0.89910 0.81570 -0.12227 -0.17967 0.20095 1.17439 0.81381 0.76576 0.34972 0.79081 0.93528 0.82069 0.01758 0.01876 0.19042 1.17426 0.81426 0.72731 0.68888 0.92513 0.92119 0.86227 0.23221 0.21958 0.13403 1.17424 0.81426 0.72717 0.70329 0.88160 0.92741 0.90644 0.16037 0.22681 0.19835 1.17419 0.81429 0.72252 0.73649 0.93530 0.87343 0.92252 0.26053 0.16073 0.21893 1.17428 0.81403 0.73768 0.58638 0.90573 0.91845 0.82094 0.14408 0.16788 0.28922 1.17434 0.81408 0.74890 0.54320 0.90672 0.93357 0.78876 0.02971 0.16656 0.24946 1.17443 0.81400 0.76938 0.32859 0.76567 0.94767 0.82106 0.01379 -0.09626 0.18818 1.17435 0.81412 0.74920 0.55303 0.92801 0.90728 0.78988 0.10620 0.09327 0.23734 0.51496 0.25001 0.50873 0.27806 0.50950 0.25175 0.50900 0.26113 0.50885 0.25305 0.50934 0.28981 0.50897 0.25695 0.51478 0.25837 0.50760 0.25800 0.51096 0.25747 0.50824 0.26895 0.51191 0.23607 0.51122 0.23596 0.48627 0.16433 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 C C C C C C C C C C C C H H H H H H H H H H H H H H -0.287237 -0.439836 0.247824 -0.397996 0.353674 0.272209 0.122774 -0.699107 -0.719944 -0.818935 -0.558654 -0.355318 0.273489 -0.352694 0.235026 0.213206 0.238756 0.229872 0.238092 0.200848 0.234081 0.226850 0.234394 0.231575 0.222813 0.252015 0.252822 0.349400 0.00000 -5.95789679e-01 1.09144237e+00 -3.20203353e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.5143 2.7742 -0.8139 3.2637 -79.2839 -74.7145 -86.9633 4.8190 -0.3557 -0.7928 1.0367 5.6061 -6.6428 4.8190 -0.3557 -0.7928 -14.7509 -6.5789 -7.2969 27.3502 25.6144 -5.2812 6.4888 -0.6359 -3.8448 -9.7521 -2629.8684 -991.1170 -296.5974 105.0077 80.1938 -14.3015 -0.0583 92.9141 4.7878 -522.8337 -496.0753 -231.2275 -24.3571 23.3212 9.2040 0 -615.3090887 7.658E-9 1.114E-5 0.7707324,4.1680011,-4.9387335,3.5828088,-0.2644545,-0.5894135 C01 [X(C12H14O2)] -0.5957897 1.0914424 -0.3202034 @ 0.000026692 -0.000029117 -0.000015982 0.000018471 -0.000006862 -0.000016326 -0.000035958 0.000047814 0.000021507 -0.000003168 -0.000016019 -0.000019925 0.000017948 -0.000003363 -0.000000388 0.000000305 0.000008638 0.000002276 -0.000005530 -0.000002145 0.000007991 -0.000000021 -0.000016187 -0.000005047 -0.000003096 -0.000006531 0.000011503 -0.000000686 0.000011712 0.000000481 -0.000000238 -0.000005040 -0.000005909 -0.000009947 0.000006240 0.000003451 -0.000023588 -0.000015148 0.000005807 0.000013571 0.000012616 -0.000005557 0.000003991 0.000004027 0.000005138 -0.000000739 0.000003741 0.000004002 0.000000553 0.000004247 0.000001314 -0.000003037 0.000003731 0.000008066 0.000003193 0.000007649 0.000002715 0.000001431 0.000002755 0.000006219 -0.000000264 0.000007895 0.000003136 -0.000000965 -0.000001980 -0.000003936 0.000005703 0.000000623 -0.000006678 0.000004603 -0.000002934 0.000001503 -0.000000336 -0.000004835 -0.000005200 0.000002293 -0.000002087 0.000000987 -0.000006601 -0.000008045 -0.000000480 -0.000004579 -0.000001395 -0.000000667 176.12719999999996 AuxInfo=1/0/N:10,8,9,14,12,11,4,5,13,6,7,3,2,1/E:(2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3/rA:28OOCC3C3C3C3CCCC3C3C3C3HHHHHHHHHHHHHH/rB:;s1;s3;s4;s5;s1s6;s3;s3;s5;s6;s7;s2s11;s12s13;s4;s8;s8;s8;s9;s9;s9;s11;s10;s10;s10;s12;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000220041 EM64L-G09RevD.01 27-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C12H14O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 176.12719999999996 0 1 AuxInfo=1/0/N:10,8,9,14,12,11,4,5,13,6,7,3,2,1/E:(2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3/rA:28OOCC3C3C3C3CCCC3C3C3C3HHHHHHHHHHHHHH/rB:;s1;s3;s4;s5;s1s6;s3;s3;s5;s6;s7;s2s11;s12s13;s4;s8;s8;s8;s9;s9;s9;s11;s10;s10;s10;s12;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24519.inp" -scrdir="/scratch/" chk=000220041-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 000220041 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 12 12 12 12 12 12 12 12 12 12 12 12 1 1 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 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000196 0.000039 0.013319 0.003247 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.297802e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 877.6701541668 168 392 168 51 51 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 0 176.12719999999996 AuxInfo=1/0/N:10,8,9,14,12,11,4,5,13,6,7,3,2,1/E:(2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3/rA:28OOCC3C3C3C3CCCC3C3C3C3HHHHHHHHHHHHHH/rB:;s1;s3;s4;s5;s1s6;s3;s3;s5;s6;s7;s2s11;s12s13;s4;s8;s8;s8;s9;s9;s9;s11;s10;s10;s10;s12;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.628068 0.000000 1.510256 6.513320 0.000000 2.485287 6.200647 1.522272 0.000000 2.868464 5.030710 2.536488 1.366576 0.000000 2.472748 3.770696 2.896648 2.446071 1.479240 0.000000 1.405086 4.225930 2.482119 2.820567 2.495331 1.426631 0.000000 2.469401 6.841660 1.548343 2.529483 3.360073 3.566810 3.163911 0.000000 2.400503 7.850399 1.536924 2.538760 3.754963 4.251854 3.691993 2.553617 0.000000 4.364410 5.329428 3.940319 2.520257 1.515594 2.588974 3.869496 4.673341 5.002074 0.000000 3.746056 2.480106 4.301394 3.760752 2.551903 1.420345 2.443877 4.797141 5.668900 3.019091 0.000000 2.405255 3.701905 3.737746 4.231353 3.800477 2.468431 1.411062 4.198176 4.804338 5.039880 2.824320 0.000000 4.218686 1.411959 5.122763 4.904492 3.835486 2.460081 2.815404 5.521663 6.444703 4.421765 1.411555 2.438784 0.000000 3.704123 2.404927 4.903869 5.099501 4.328520 2.852314 2.444532 5.281246 6.088848 5.268317 2.453128 1.408716 1.414274 0.000000 3.443523 7.157279 2.239088 1.097066 2.145045 3.458139 3.910656 3.089302 2.737961 2.748243 4.683901 5.320889 5.909645 6.179836 0.000000 3.441681 7.666980 2.193038 2.785649 3.767315 4.305739 4.142371 1.105436 2.856371 4.855612 5.517494 5.258001 6.385392 6.284100 2.961252 0.000000 2.726300 6.054663 2.194419 2.782230 3.169915 3.126443 2.906530 1.104128 3.509887 4.414329 4.144661 3.825030 4.817919 4.694314 3.500100 1.788806 0.000000 2.706282 7.329409 2.190808 3.487635 4.321649 4.304322 3.571614 1.104708 2.762267 5.707258 5.497875 4.336079 6.009292 5.522309 4.050003 1.796726 1.796254 0.000000 2.660802 7.890404 2.183432 2.767207 3.833282 4.355024 3.854453 3.512889 1.102935 4.958247 5.729296 4.936797 6.506626 6.177239 2.906715 3.857636 4.352193 3.779772 0.000000 3.387200 8.650250 2.182111 2.834590 4.185165 4.946507 4.590155 2.810139 1.104967 5.245956 6.360310 5.781114 7.261892 7.021638 2.625115 2.666647 3.838594 3.100899 1.796049 0.000000 2.597035 8.220367 2.176912 3.488632 4.611666 4.844803 3.995055 2.792762 1.103467 5.960492 6.225343 4.863832 6.810116 6.236572 3.802540 3.222457 3.778593 2.545003 1.790859 1.793298 0.000000 4.644894 2.736007 4.962874 4.127960 2.787134 2.180676 3.441150 5.432293 6.326393 2.667876 1.097576 3.921834 2.177827 3.445611 4.881856 5.996327 4.750733 6.251082 6.360153 6.897609 6.999609 0.000000 4.766891 5.085983 4.606973 3.265653 2.178707 2.876517 4.145845 5.525026 5.571482 1.106493 3.015260 5.160721 4.311901 5.234799 3.537204 5.816569 5.277660 6.498854 5.333514 5.925188 6.511100 2.564509 0.000000 4.875217 6.432057 4.156279 2.635236 2.170204 3.512468 4.652465 4.897783 4.982748 1.102956 4.105838 5.925290 5.507633 6.287275 2.396125 4.857392 4.816841 5.964040 4.916284 5.010782 6.027885 3.756235 1.789500 0.000000 4.972680 5.082356 4.559834 3.241440 2.178010 2.923064 4.300374 4.984808 5.778211 1.107606 2.984061 5.348173 4.358564 5.377561 3.502360 5.121241 4.510030 6.033864 5.876389 5.984976 6.685261 2.364915 1.781591 1.784119 0.000000 2.600591 4.586022 4.041963 4.845012 4.656043 3.449416 2.162783 4.436812 4.861313 5.988544 3.918062 1.093947 3.438368 2.183087 5.902952 5.538523 4.223750 4.304673 5.013870 5.891965 4.677210 5.015567 6.131115 6.803080 6.357886 0.000000 4.590242 2.597783 5.872801 6.169004 5.421856 3.945726 3.443856 6.177452 6.989539 6.330850 3.436058 2.187073 2.168499 1.093610 7.254431 7.209753 5.581323 6.291589 7.071213 7.958158 7.024853 4.336956 6.242038 7.363307 6.399186 2.540074 0.000000 6.092639 0.988935 6.805223 6.280258 5.008955 3.952125 4.697763 7.141399 8.176058 5.026358 2.541003 4.423112 1.989342 3.244939 7.148506 7.866433 6.328430 7.747226 8.201867 8.895842 8.655606 2.373761 4.732826 6.109630 4.648534 5.388610 3.569015 0.000000 C12H14O2 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 0 176.12719999999996 AuxInfo=1/0/N:10,8,9,14,12,11,4,5,13,6,7,3,2,1/E:(2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3/rA:28OOCC3C3C3C3CCCC3C3C3C3HHHHHHHHHHHHHH/rB:;s1;s3;s4;s5;s1s6;s3;s3;s5;s6;s7;s2s11;s12s13;s4;s8;s8;s8;s9;s9;s9;s11;s10;s10;s10;s12;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2484867 0.4860930 0.3827455 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= 6328 NPrTT= 32214 LenC2= 5956 LenP2D= 20407. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 4.27D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 165 165 165 165 165 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -615.038509187447 -615.130355743579 -0.091846556132 -615.294464644836 -0.164108901257 -615.299830190854 -0.005365546018 -615.308253659933 -0.008423469078 -615.309143667896 -0.000890007963 -615.309175138081 -0.000031470185 -615.309179800235 -0.000004662154 -615.309108957894 0.000070842341 -615.309108763725 0.000000194169 -615.309109238907 -0.000000475182 -615.309109329158 -0.000000090251 -615.309109336834 -0.000000007677 -615.309109337141 -0.000000000306 -615.309109337303 -0.000000000162 -615.309109337299 0.000000000004 -615.309109337 16 6.122187612969e+02 -3.189123512775e+03 1.083925487974e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=103289200. IVT= 105574 IEndB= 105574 NGot= 402653184 MDV= 301777305 LenX= 301777305 LenY= 301748640 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= 14196 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= 402652732 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=103191902. 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= 14196 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= 6.86D-15 1.15D-09 XBig12= 4.75D+02 1.38D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 6.86D-15 1.15D-09 XBig12= 1.27D+02 1.64D+00. 84 vectors produced by pass 2 Test12= 6.86D-15 1.15D-09 XBig12= 5.50D-01 5.43D-02. 84 vectors produced by pass 3 Test12= 6.86D-15 1.15D-09 XBig12= 2.64D-04 1.24D-03. 51 vectors produced by pass 4 Test12= 6.86D-15 1.15D-09 XBig12= 3.56D-08 2.16D-05. 4 vectors produced by pass 5 Test12= 6.86D-15 1.15D-09 XBig12= 3.66D-12 2.70D-07. 2 vectors produced by pass 6 Test12= 6.86D-15 1.15D-09 XBig12= 1.39D-15 3.05D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 393 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 139.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 196.551 3.429 140.706 -1.392 3.426 79.977 386.954 10.120 272.507 -8.730 16.912 124.816 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1300S 2017-11-27T12:39:51.000+01:00 -18.78670 -18.77761 -9.97041 -9.96114 -9.95363 -9.92076 -9.91648 -9.90813 -9.90269 -9.90180 -9.90148 -9.89822 -9.88696 -9.88604 -0.96296 -0.95434 -0.77823 -0.75179 -0.71531 -0.67234 -0.65607 -0.62810 -0.62383 -0.57130 -0.55654 -0.52754 -0.49340 -0.47913 -0.45072 -0.43080 -0.40690 -0.39997 -0.39211 -0.37691 -0.37224 -0.36674 -0.36388 -0.35227 -0.34650 -0.33784 -0.33391 -0.33026 -0.31939 -0.31125 -0.30408 -0.29525 -0.27169 -0.25182 -0.23778 -0.20642 -0.16792 -0.06284 -0.02055 0.01653 0.03281 0.06033 0.08023 0.09475 0.10345 0.11434 0.11944 0.13164 0.13372 0.14033 0.14676 0.15329 0.16149 0.16485 0.16844 0.17016 0.18095 0.18237 0.19209 0.19661 0.20330 0.21539 0.23226 0.23621 0.24677 0.24958 0.25369 0.27523 0.28190 0.28314 0.30215 0.30752 0.32361 0.32920 0.33761 0.34982 0.35864 0.36288 0.37057 0.37801 0.37865 0.38605 0.39259 0.40995 0.41668 0.42030 0.42558 0.42812 0.44037 0.45584 0.46193 0.47377 0.49059 0.50612 0.52690 0.52997 0.54339 0.57912 0.59634 0.60427 0.62495 0.65170 0.66013 0.69557 0.70060 0.71038 0.73771 0.79730 0.81135 0.84382 0.87224 0.88888 0.89216 0.93624 0.94961 0.96810 0.96943 0.98683 0.99983 1.03672 1.05034 1.06362 1.07038 1.08775 1.10019 1.11653 1.12453 1.13134 1.15358 1.15957 1.17846 1.20621 1.26471 1.26908 1.29089 1.35002 1.38225 1.43700 1.71805 1.82945 22.29884 22.48874 22.54395 22.57291 22.61250 22.62430 22.63595 22.64354 22.67353 22.70719 22.76041 22.78668 41.52362 41.59467 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 C C C C C C C C C C C C H H H H H H H H H H H H H H -0.287143 -0.439828 0.247875 -0.398049 0.353688 0.272451 0.122211 -0.699005 -0.719922 -0.818889 -0.558646 -0.355165 0.273504 -0.352724 0.235031 0.213167 0.238746 0.229854 0.238094 0.200842 0.234074 0.226834 0.234393 0.231569 0.222805 0.252005 0.252824 0.349403 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O O C C C C C C C C C C C C -0.287143 -0.090424 0.247875 -0.163018 0.353688 0.272451 0.122211 -0.017239 -0.046911 -0.130122 -0.331813 -0.103160 0.273504 -0.099899 0.00000 5.37380014e-01 1.11261805e+00 3.48862155e-01 1.96551343e+02 3.42936674e+00 1.40706366e+02 -1.39161482e+00 3.42596520e+00 7.99772607e+01 -14.7893 -2.4071 -0.0008 0.0003 0.0005 10.6482 50.7613 115.4482 133.5933 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 50.7559 115.4471 133.5860 161.2966 195.9045 206.6398 215.5561 242.0136 275.0535 292.0294 318.5421 326.2059 359.1782 373.3675 405.5267 430.9508 451.8177 490.9887 507.2313 513.9907 518.1498 588.7906 631.8901 698.2360 727.7590 755.0119 808.2529 811.4209 823.8184 843.0114 889.9127 911.0526 921.0315 939.7705 941.2738 995.4954 1015.6174 1047.6697 1056.2548 1112.3915 1129.9372 1147.7487 1181.8552 1199.3467 1222.6521 1246.6868 1275.0666 1284.6874 1359.1452 1371.9666 1390.7870 1392.2616 1398.2984 1430.9795 1451.9532 1459.3022 1467.2555 1467.8164 1477.2041 1480.6801 1485.6041 1594.4076 1616.6821 1660.0202 2970.3434 2981.8140 2993.8207 3046.1864 3081.4011 3088.0202 3090.2561 3094.3877 3104.4929 3119.4149 3122.2116 3157.2092 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