Gaussian 09 GINC-KIMIK2131 CBGUSER 000036292 EM64L-G09RevD.01 5-May-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 112.08500000000001 0 1 AuxInfo=1/0/N:9,8,5,6,7,4,3,2,1/E:(3,4,5)/rA:27OCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:s1;s1;s3;s2;s2;s2;s3;s4;s3;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29795.inp" -scrdir="/scratch/" chk=000036292.chk nprocshared=8 mem=31GB #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 000036292 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 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 2 3 5 6 7 4 8 10 9 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 1.4199 1.4249 1.528 1.5271 1.528 1.5301 1.5229 1.0953 1.523 1.0963 1.097 1.0991 1.1003 1.0854 1.0961 1.0962 1.0949 1.0918 1.0976 1.0956 1.0966 1.099 1.0849 1.0947 1.0945 1.0946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 1 1 1 5 5 6 1 1 1 4 4 8 3 3 3 9 9 11 2 2 2 13 13 14 2 2 2 16 16 17 2 2 2 19 19 20 3 3 3 22 22 23 4 4 4 25 25 26 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 3 5 6 7 6 7 7 4 8 10 8 10 10 9 11 12 11 12 12 13 14 15 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 111.4063 108.5501 107.5315 108.5683 110.6058 110.8874 110.5909 109.1407 108.8416 112.8834 111.2177 103.2142 111.4563 112.2604 110.1897 109.6959 109.2022 107.9216 107.4275 110.5677 107.4662 122.8932 104.4724 107.0501 102.7005 110.722 110.7967 111.9525 106.3234 108.4688 108.3741 114.86 110.123 111.9954 103.675 108.7811 106.8061 110.7162 108.0824 120.8516 105.3785 107.7516 102.7818 110.993 111.4889 110.0794 108.3664 108.0112 107.776 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 2 2 2 1 1 1 6 6 6 7 7 7 1 1 1 5 5 5 7 7 7 1 1 1 5 5 5 6 6 6 1 1 1 8 8 8 10 10 10 1 1 1 4 4 4 10 10 10 3 3 3 11 11 11 12 12 12 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 2 2 2 3 3 3 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 4 4 4 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 6 7 4 8 10 13 14 15 13 14 15 13 14 15 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 9 11 12 9 11 12 9 11 12 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 30.0032 149.6935 -90.6237 -178.4581 59.9936 -64.3078 59.4294 172.8761 -68.5696 -58.3212 55.1255 173.6797 178.6103 -67.943 50.6112 59.7759 -57.9422 -179.0488 178.1489 60.4307 -60.6758 -58.6108 -176.3289 62.5646 99.2657 -144.166 -25.4736 -19.9041 96.6642 -144.6435 -142.9812 -26.4129 92.2794 58.2851 -179.7652 -61.6939 178.3815 -59.6689 58.4024 -62.0 59.9496 178.0209 49.8989 164.8433 -77.3733 -70.3745 44.5699 162.3533 175.0395 -70.0161 47.7673 58.6597 -62.2557 178.1901 -63.8506 175.2339 55.6798 179.6651 58.7496 -60.8045 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 145 162 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4095 NPrTT= 19944 LenC2= 4013 LenP2D= 14170. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 3.46D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 145 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00139 0.00239 0.00302 0.00392 0.00438 0.00457 0.00582 0.01348 0.03570 0.04504 0.04719 0.04870 0.04966 0.05286 0.05407 0.05517 0.05568 0.05592 0.05633 0.05673 0.05705 0.05733 0.05752 0.06154 0.07775 0.07897 0.08462 0.12189 0.13655 0.15257 0.15891 0.15932 0.15960 0.16000 0.16000 0.16001 0.16004 0.16005 0.16015 0.16042 0.16158 0.16195 0.16283 0.16872 0.17907 0.19103 0.20918 0.22179 0.29144 0.29607 0.29765 0.30045 0.30331 0.31237 0.33584 0.33733 0.33800 0.33912 0.34031 0.34069 0.34110 0.34119 0.34142 0.34215 0.34238 0.34264 0.34295 0.34389 0.34773 0.35130 0.35157 0.35752 0.36262 0.42231 0.50984 RFO step: Lambda=-9.15869111D-09. 1 2 0.00060212 0.00000017 0.00000013 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 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 2.83230 2.79414 2.91927 2.91811 2.92821 2.91853 2.91686 2.10111 2.91344 2.09466 2.09315 2.08825 2.08884 2.08809 2.08604 2.08631 2.08870 2.08491 2.09082 2.08614 2.08809 2.09123 2.08603 2.09241 2.08480 2.08919 2.11421 1.96708 1.78953 1.91600 1.92663 1.94142 1.91749 1.82632 1.97037 1.91345 1.94908 1.89122 1.91055 1.97677 1.89032 1.88416 1.92137 1.91841 1.86930 1.93641 1.90738 1.95954 1.88483 1.89693 1.87636 1.91534 1.92560 1.93705 1.88592 1.89772 1.90125 1.95351 1.92710 1.91387 1.88464 1.89028 1.89300 1.92140 1.92250 1.95633 1.89288 1.89013 1.87893 1.93997 1.91920 1.94205 1.88663 1.88053 1.89378 0.59868 2.66997 -1.57583 -2.83336 1.32669 -0.80828 0.94028 3.01672 -1.18619 -1.04908 1.02736 3.10763 3.10080 -1.10595 0.97432 0.95106 -1.12507 3.04898 3.05060 0.97447 -1.13466 -1.08526 3.12179 1.01266 1.22510 -2.95800 -0.87313 -0.96419 1.13590 -3.06241 -3.10278 -1.00269 1.08218 1.12006 -3.02667 -1.00823 -3.02605 -0.88959 1.12885 -0.92039 1.21607 -3.04868 0.90790 2.99448 -1.19711 -1.14436 0.94222 3.03382 3.04449 -1.15211 0.93948 1.08692 -1.00156 -3.10032 -1.03217 -3.12065 1.06378 -3.08723 1.10748 -0.99128 -0.00004 0.00000 0.00001 0.00001 -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 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 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 0.00000 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 -0.00009 -0.00002 0.00004 0.00005 -0.00003 0.00008 -0.00005 0.00003 0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00002 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00004 0.00000 0.00002 -0.00004 -0.00012 0.00008 0.00005 -0.00010 0.00015 -0.00006 -0.00003 0.00004 -0.00001 -0.00003 0.00002 -0.00010 0.00002 0.00002 0.00007 -0.00002 0.00003 0.00001 -0.00005 -0.00002 0.00006 0.00004 -0.00001 -0.00004 0.00000 -0.00002 0.00002 -0.00001 0.00010 -0.00001 -0.00002 -0.00004 -0.00002 0.00010 -0.00006 0.00005 -0.00007 -0.00001 -0.00002 -0.00002 -0.00002 0.00000 0.00005 0.00002 -0.00003 0.00009 -0.00004 0.00001 -0.00059 -0.00057 -0.00062 -0.00031 -0.00037 -0.00027 -0.00026 -0.00032 -0.00022 -0.00030 -0.00036 -0.00026 -0.00004 -0.00005 -0.00005 -0.00008 -0.00010 -0.00010 -0.00002 -0.00004 -0.00004 -0.00006 -0.00002 0.00001 -0.00009 -0.00005 -0.00002 -0.00003 0.00001 0.00003 0.00012 0.00014 0.00018 0.00022 0.00024 0.00029 0.00022 0.00024 0.00028 0.00014 0.00008 0.00005 0.00019 0.00013 0.00009 0.00016 0.00010 0.00007 0.00038 0.00034 0.00038 0.00035 0.00031 0.00036 0.00024 0.00020 0.00025 -0.00003 0.00002 0.00001 0.00001 -0.00003 -0.00003 0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00003 0.00009 0.00004 -0.00004 -0.00009 -0.00005 0.00006 -0.00001 0.00003 0.00000 -0.00003 -0.00002 0.00000 0.00000 0.00001 0.00002 0.00000 -0.00007 0.00000 0.00000 0.00004 0.00003 0.00000 -0.00002 -0.00003 0.00002 0.00002 0.00001 0.00000 0.00001 -0.00006 -0.00002 0.00002 0.00002 0.00002 0.00001 -0.00002 -0.00002 0.00002 0.00002 -0.00001 0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00001 0.00013 0.00019 0.00014 -0.00023 -0.00027 -0.00026 -0.00007 -0.00006 -0.00006 -0.00012 -0.00011 -0.00011 0.00000 0.00001 0.00000 -0.00019 -0.00018 -0.00017 -0.00018 -0.00017 -0.00016 -0.00026 -0.00026 -0.00025 -0.00020 -0.00020 -0.00022 -0.00021 -0.00020 -0.00022 -0.00017 -0.00017 -0.00019 0.00004 0.00003 0.00003 0.00010 0.00009 0.00009 0.00007 0.00007 0.00006 0.00006 0.00008 0.00004 0.00006 0.00008 0.00005 0.00007 0.00009 0.00005 0.00016 0.00017 0.00018 0.00017 0.00018 0.00019 0.00016 0.00017 0.00018 -0.00012 0.00001 0.00005 0.00005 -0.00007 0.00005 -0.00003 0.00002 0.00002 -0.00002 -0.00001 0.00000 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00005 -0.00002 0.00004 0.00005 -0.00007 0.00004 -0.00004 -0.00015 0.00021 -0.00006 0.00001 0.00004 -0.00005 -0.00005 0.00002 -0.00010 0.00003 0.00004 0.00007 -0.00009 0.00003 0.00000 -0.00001 0.00001 0.00006 0.00002 -0.00004 -0.00002 0.00002 -0.00001 0.00002 0.00000 0.00004 -0.00003 0.00001 -0.00003 0.00000 0.00012 -0.00008 0.00003 -0.00005 0.00001 -0.00003 -0.00002 -0.00003 0.00002 0.00005 0.00001 -0.00004 0.00022 0.00015 0.00015 -0.00081 -0.00084 -0.00088 -0.00038 -0.00043 -0.00034 -0.00038 -0.00043 -0.00033 -0.00030 -0.00035 -0.00026 -0.00022 -0.00024 -0.00023 -0.00026 -0.00027 -0.00026 -0.00028 -0.00030 -0.00029 -0.00025 -0.00021 -0.00021 -0.00029 -0.00025 -0.00025 -0.00020 -0.00016 -0.00015 0.00016 0.00017 0.00021 0.00032 0.00034 0.00037 0.00029 0.00031 0.00035 0.00020 0.00016 0.00009 0.00025 0.00021 0.00014 0.00023 0.00019 0.00012 0.00054 0.00050 0.00056 0.00053 0.00049 0.00055 0.00040 0.00037 0.00042 2.83218 2.79414 2.91932 2.91816 2.92815 2.91858 2.91682 2.10113 2.91346 2.09464 2.09314 2.08825 2.08883 2.08811 2.08605 2.08631 2.08870 2.08491 2.09082 2.08616 2.08810 2.09124 2.08603 2.09240 2.08481 2.08920 2.11415 1.96706 1.78958 1.91605 1.92655 1.94146 1.91744 1.82617 1.97058 1.91338 1.94909 1.89126 1.91050 1.97671 1.89034 1.88406 1.92140 1.91845 1.86937 1.93632 1.90741 1.95955 1.88482 1.89694 1.87641 1.91536 1.92556 1.93703 1.88593 1.89771 1.90127 1.95351 1.92714 1.91384 1.88465 1.89026 1.89299 1.92151 1.92242 1.95636 1.89283 1.89013 1.87890 1.93995 1.91917 1.94207 1.88668 1.88054 1.89374 0.59890 2.67012 -1.57568 -2.83418 1.32585 -0.80916 0.93990 3.01629 -1.18653 -1.04946 1.02693 3.10730 3.10049 -1.10630 0.97407 0.95083 -1.12531 3.04876 3.05035 0.97420 -1.13492 -1.08555 3.12150 1.01238 1.22484 -2.95821 -0.87334 -0.96448 1.13565 -3.06266 -3.10298 -1.00285 1.08203 1.12022 -3.02649 -1.00801 -3.02573 -0.88926 1.12922 -0.92010 1.21638 -3.04833 0.90809 2.99464 -1.19702 -1.14411 0.94244 3.03396 3.04472 -1.15192 0.93960 1.08746 -1.00105 -3.09976 -1.03165 -3.12016 1.06432 -3.08683 1.10785 -0.99086 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000041 0.000005 0.002382 0.000602 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.106571e-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 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 2 3 5 6 7 4 8 10 9 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 1.4988 1.4786 1.5448 1.5442 1.5495 1.5444 1.5435 1.1119 1.5417 1.1084 1.1076 1.1051 1.1054 1.105 1.1039 1.104 1.1053 1.1033 1.1064 1.1039 1.105 1.1066 1.1039 1.1073 1.1032 1.1056 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 1 1 1 5 5 6 1 1 1 4 4 8 3 3 3 9 9 11 2 2 2 13 13 14 2 2 2 16 16 17 2 2 2 19 19 20 3 3 3 22 22 23 4 4 4 25 25 26 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 3 5 6 7 6 7 7 4 8 10 8 10 10 9 11 12 11 12 12 13 14 15 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 121.1351 112.7053 102.5328 109.7788 110.3875 111.235 109.8639 104.6406 112.8939 109.6325 111.674 108.3589 109.4662 113.2603 108.3074 107.9546 110.0865 109.9167 107.103 110.9479 109.2847 112.2734 107.9928 108.6862 107.5073 109.7407 110.3286 110.9847 108.055 108.7311 108.9336 111.9278 110.4148 109.6565 107.9818 108.3051 108.4607 110.0879 110.1511 112.0894 108.4538 108.2962 107.6545 111.1519 109.9621 111.2713 108.0958 107.7465 108.5055 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 2 2 2 1 1 1 6 6 6 7 7 7 1 1 1 5 5 5 7 7 7 1 1 1 5 5 5 6 6 6 1 1 1 8 8 8 10 10 10 1 1 1 4 4 4 10 10 10 3 3 3 11 11 11 12 12 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 2 2 2 3 3 3 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 5 6 7 4 8 10 13 14 15 13 14 15 13 14 15 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 9 11 12 9 11 12 9 11 12 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 34.3016 152.9781 -90.2884 -162.3396 76.0137 -46.311 53.8743 172.8454 -67.9637 -60.1078 58.8633 178.0542 177.6626 -63.3664 55.8245 54.4917 -64.4619 174.6939 174.7867 55.8331 -65.011 -62.1809 178.8655 58.0214 70.1928 -169.4809 -50.0267 -55.2439 65.0824 -175.4634 -177.7761 -57.4498 62.0044 64.1749 -173.4151 -57.7672 -173.3797 -50.9698 64.6782 -52.7343 69.6756 -174.6764 52.0186 171.571 -68.5896 -65.5669 53.9855 173.8249 174.4364 -66.0112 53.8282 62.276 -57.3849 -177.635 -59.1391 -178.8 60.9499 -176.8852 63.4539 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 112.08500000000001 AuxInfo=1/0/N:9,8,5,6,7,4,3,2,1/E:(3,4,5)/rA:27OCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:s1;s1;s3;s2;s2;s2;s3;s4;s3;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.419854 0.000000 1.424921 2.350154 0.000000 2.408588 3.692468 1.530079 0.000000 2.393951 1.527957 2.532874 4.013398 0.000000 2.377908 1.527136 3.602196 4.720628 2.511814 0.000000 2.394292 1.528038 3.128549 4.415548 2.516823 2.511655 0.000000 2.398142 2.801440 1.522860 2.519291 2.874322 4.300634 2.835766 0.000000 2.903569 4.210890 2.535029 1.523043 4.563444 4.814073 5.254264 3.881811 0.000000 2.108047 2.687286 1.095297 2.075332 2.270694 3.808475 3.727294 2.176934 2.696282 0.000000 3.359310 4.506375 2.168174 1.096333 4.544342 5.647624 5.157430 2.765572 2.149415 2.399470 0.000000 2.676404 4.006806 2.162422 1.097035 4.633963 5.007362 4.435113 2.748236 2.133408 3.004732 1.768009 0.000000 2.656858 2.173188 2.703116 3.972314 1.099129 2.750885 3.475715 3.474774 4.197212 2.082184 4.470013 4.768299 0.000000 3.324654 2.134169 3.617830 5.109036 1.100350 2.677402 2.790851 3.773091 5.619165 3.343735 5.632563 5.690814 1.738780 0.000000 2.889023 2.305227 2.498910 3.961887 1.085401 3.537224 2.881796 2.402268 4.771338 2.160790 4.254851 4.612220 1.756636 1.707050 0.000000 2.641002 2.172158 4.036740 4.938309 3.470375 1.096139 2.753860 4.715393 4.975524 4.463579 5.958604 5.007796 3.753290 3.698731 4.421416 0.000000 2.627722 2.173138 3.724428 4.676606 2.769778 1.096194 3.470275 4.729184 4.452333 3.711311 5.585786 5.114939 2.553983 3.031978 3.826117 1.754591 0.000000 3.347061 2.186555 4.453126 5.697636 2.788495 1.094874 2.803332 4.951008 5.852025 4.558166 6.566555 6.008518 3.119782 2.495574 3.799081 1.777821 1.776806 0.000000 3.028478 2.220258 3.309590 4.660439 2.601886 3.414306 1.091769 2.554490 5.706447 3.813643 5.205325 4.733478 3.676830 2.795328 2.559673 3.809794 4.299070 3.567793 0.000000 3.268370 2.166518 4.158105 5.451752 3.073471 2.536492 1.097648 3.912174 6.170497 4.665046 6.229915 5.459131 4.008987 2.971067 3.576363 2.687029 3.611945 2.434013 1.721458 0.000000 2.467657 2.188440 3.248850 4.243261 3.406067 3.052716 1.095603 2.913359 5.131658 4.093417 5.038234 3.995153 4.267311 3.839009 3.704964 2.926416 3.977266 3.535812 1.778345 1.760851 0.000000 2.590397 3.052480 2.168673 2.859670 3.567496 4.462988 2.659716 1.096613 4.240778 3.085010 3.248565 2.650250 4.275217 4.379668 3.268786 4.640476 5.043861 5.133402 2.478044 3.711949 2.346105 0.000000 3.321411 3.855026 2.136815 2.616920 3.713980 5.342355 3.910029 1.099045 4.077412 2.555642 2.409448 2.878677 4.170722 4.612507 3.038108 5.772079 5.677763 6.001783 3.502649 4.973442 3.931306 1.746339 0.000000 2.930113 2.793763 2.278303 3.516611 2.521251 4.309258 2.618293 1.084915 4.780594 2.603857 3.706741 3.823135 3.321512 3.192385 1.819943 4.868431 4.836333 4.736117 1.986060 3.566987 3.010009 1.762122 1.706615 0.000000 3.263819 4.354618 2.787209 2.170874 4.381848 4.888974 5.585335 4.207580 1.094715 2.496285 2.522530 3.056608 3.784376 5.391865 4.586843 5.245315 4.354732 5.845154 5.980331 6.461516 5.666254 4.792859 4.368956 4.952931 0.000000 2.619217 3.902419 2.822717 2.176913 4.541762 4.213093 4.974171 4.217126 1.094520 3.132656 3.070829 2.477587 4.208230 5.521960 4.973706 4.206331 3.823521 5.288693 5.615466 5.774814 4.798091 4.420771 4.650698 5.069947 1.775233 0.000000 3.908206 5.261478 3.480666 2.159292 5.640219 5.842584 6.216974 4.674100 1.094604 3.672391 2.456345 2.470046 5.269458 6.704676 5.785092 5.908890 5.466865 6.898969 6.652313 7.150146 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0.00839 -0.00624 -0.00080 -0.00131 -0.00367 0.00271 -0.00104 -0.00045 -0.00014 0.00085 -0.00041 -0.00008 0.00017 0.00119 0.00007 0.00321 0.00519 0.00416 -0.00459 -0.01098 0.00202 -0.00662 0.01773 -0.02240 0.00104 -0.00109 0.01996 -0.01499 -0.02677 0.03740 0.06808 0.02006 -0.03592 0.05204 -0.08732 -0.05917 0.00420 -0.11584 0.02949 0.04061 -0.02493 -0.10584 0.01512 -0.00979 0.10332 -0.28056 -0.36823 -0.17154 -0.08063 -0.11199 0.07353 -0.02061 0.08737 -0.30395 0.66702 0.20204 -0.25947 -0.05973 0.89584 0.26732 1.02675 -0.18601 -1.03292 0.17913 0.94617 0.26332 0.04754 0.66779 -0.54456 -0.34858 -0.23588 0.10446 -0.27449 -0.09703 -0.19268 0.21703 0.48787 -0.22676 0.18625 0.38217 -0.28489 0.71098 -0.33921 -0.47200 -0.19834 0.42799 -0.23735 -0.34761 -0.97963 0.17929 0.82804 0.59568 -0.21030 0.74376 -0.35574 0.15826 -0.44168 -0.68714 -0.20132 0.40178 -0.56723 -1.01919 -0.06240 0.00655 -0.02980 0.34418 -0.34861 0.36198 2.13828 -0.20337 -0.34076 -0.14100 0.36684 -0.69882 0.65620 -0.32347 -0.45351 0.15328 -0.80501 0.38607 -0.06542 0.25023 0.17838 0.25657 -0.05903 -0.07162 -0.05394 0.04091 0.00656 0.01023 0.08973 -0.05245 0.02330 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 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 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 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 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.13226 0.85943 0.93405 0.91990 0.98093 1.24235 1.24051 0.16096 0.39541 0.40866 1.17443 0.81401 0.75452 0.36956 0.75019 0.90428 0.87494 -0.05799 -0.01698 -0.00334 1.17437 0.81408 0.74538 0.49217 0.84510 0.81989 0.91223 -0.02766 0.02750 0.09166 1.17425 0.81416 0.72563 0.61283 0.87281 0.88363 0.92417 0.12551 0.09155 0.19907 1.17420 0.81418 0.72557 0.70418 0.92626 0.93012 0.87915 0.28485 0.24690 0.15506 1.17422 0.81421 0.72834 0.69638 0.91415 0.88022 0.93277 0.21150 0.16302 0.24439 1.17422 0.81420 0.72828 0.69521 0.91897 0.90523 0.90709 0.23827 0.17396 0.20774 1.17420 0.81419 0.72825 0.68472 0.92948 0.88174 0.92539 0.21683 0.16775 0.23935 1.17421 0.81434 0.72619 0.67226 0.92310 0.88005 0.92170 0.21835 0.14560 0.22384 0.52551 0.28777 0.51823 0.28803 0.51711 0.27896 0.51310 0.25523 0.51485 0.25250 0.52048 0.22992 0.51260 0.25422 0.51333 0.26151 0.51443 0.28055 0.51960 0.25538 0.51604 0.26232 0.51114 0.25093 0.51294 0.24944 0.51483 0.26368 0.52202 0.25968 0.51611 0.28610 0.51211 0.24143 0.51620 0.27094 0.5051 1.0288 1.0449 1.5509 -57.0357 -59.4108 -58.8547 -0.9735 -0.2769 -0.1492 1.3981 -0.9771 -0.4210 -0.9735 -0.2769 -0.1492 -0.5990 -3.1216 -5.2742 1.0727 -0.9701 -1.2302 -1.6182 -1.0504 -0.1681 0.3579 -1197.6658 -531.8679 -263.9452 -13.4618 7.4809 -5.9436 7.6790 -2.6445 0.6632 -296.5722 -249.2599 -129.2402 6.5538 0.4292 -2.4291 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 0 112.08500000000001 AuxInfo=1/0/N:9,8,5,6,7,4,3,2,1/E:(3,4,5)/rA:27OCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:s1;s1;s3;s2;s2;s2;s3;s4;s3;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.498789 0.000000 1.478594 2.593129 0.000000 2.392872 3.810803 1.544418 0.000000 2.533814 1.544811 2.971541 4.305887 0.000000 2.373893 1.544198 3.744955 4.590625 2.536345 0.000000 2.493840 1.549544 3.393746 4.703326 2.553729 2.532138 0.000000 2.518820 3.306273 1.543534 2.555106 3.693826 4.689382 3.424636 0.000000 2.945001 4.196632 2.577355 1.541726 4.545191 4.555678 5.427200 3.939111 0.000000 2.127717 2.790748 1.111858 2.168678 2.556596 3.953379 3.788562 2.182331 2.752638 0.000000 3.358761 4.696091 2.165491 1.108447 4.992001 5.617330 5.485019 2.707125 2.186182 2.545530 0.000000 2.579652 4.073172 2.160272 1.107645 4.898541 4.723556 4.745364 2.811852 2.183404 3.072156 1.782605 0.000000 2.763445 2.197321 3.058979 4.122662 1.105053 2.794808 3.519297 4.117716 4.018155 2.412933 4.794043 4.860906 0.000000 3.472033 2.176276 4.056752 5.395891 1.105367 2.759303 2.816021 4.656063 5.567201 3.646134 6.097113 5.942594 1.788186 0.000000 2.891167 2.213904 2.829344 4.288468 1.104969 3.515253 2.801317 3.183395 4.790127 2.291516 4.764226 4.950811 1.795692 1.782597 0.000000 2.545998 2.180512 4.022815 4.648011 3.493001 1.103887 2.785881 4.880046 4.675229 4.490662 5.725314 4.521977 3.780252 3.790144 4.362382 0.000000 2.642401 2.188140 3.849815 4.463627 2.750539 1.104027 3.497986 5.065178 4.069500 3.890369 5.488744 4.730580 2.550950 3.060927 3.788548 1.786863 0.000000 3.368054 2.197427 4.677223 5.646002 2.835605 1.105292 2.771222 5.487185 5.611211 4.778240 6.642759 5.799969 3.215672 2.605536 3.839481 1.795512 1.797898 0.000000 2.855345 2.212504 3.276365 4.694872 2.792202 3.508382 1.103285 2.864169 5.645893 3.628939 5.287943 4.800477 3.808613 3.150911 2.585555 3.809726 4.365696 3.786254 0.000000 3.450599 2.195741 4.398962 5.737130 2.848768 2.759783 1.106413 4.451013 6.339878 4.641852 6.530549 5.816094 3.862052 2.662714 3.195837 3.121354 3.774476 2.537434 1.787478 0.000000 2.661112 2.184170 3.692543 4.762890 3.505870 2.784505 1.103940 3.654901 5.544693 4.344404 5.594437 4.546555 4.354009 3.831942 3.799108 2.582275 3.798191 3.130827 1.789130 1.793423 0.000000 2.726498 3.606019 2.185185 2.849898 4.362947 4.840770 3.444481 1.104968 4.306040 3.098685 3.099819 2.657556 4.869466 5.265160 4.005024 4.788053 5.338753 5.655063 2.965303 4.512823 3.337038 0.000000 3.461817 4.321765 2.187241 2.758905 4.494369 5.699916 4.500445 1.106632 4.175776 2.561458 2.443726 3.126673 4.782421 5.476002 3.841979 5.917854 5.969081 6.516263 3.851663 5.494853 4.749346 1.794356 0.000000 2.881815 3.148163 2.209646 3.524369 3.313342 4.661566 2.974628 1.103877 4.768582 2.510881 3.713835 3.840516 3.957460 4.119553 2.611988 4.990693 5.165577 5.274810 2.159569 3.860194 3.431647 1.790343 1.784415 0.000000 3.421022 4.435280 2.867898 2.198844 4.399289 4.864176 5.771741 4.249669 1.107258 2.591054 2.537461 3.110370 3.683664 5.391324 4.579243 5.208720 4.261687 5.830306 5.926614 6.607784 6.081843 4.850428 4.371221 4.945174 0.000000 2.587744 3.690217 2.809733 2.180683 4.213580 3.720813 5.002102 4.272763 1.103227 3.052240 3.098889 2.542582 3.693080 5.136429 4.699712 3.781434 3.151698 4.773246 5.427779 5.828178 5.070187 4.542378 4.754622 4.986797 1.789407 0.000000 3.912217 5.225920 3.537234 2.199060 5.646201 5.469111 6.405030 4.748721 1.105552 3.786764 2.549931 2.520676 5.097125 6.658654 5.886906 5.453824 4.941989 6.538867 6.629649 7.340528 6.410442 4.988259 4.854739 5.675211 1.787320 1.792649 0.000000 2.1063696 1.0538304 0.8624999 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= 126 126 126 126 126 MxSgAt= 27 MxSgA2= 27. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4095 NPrTT= 19944 LenC2= 4000 LenP2D= 14009. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 4.68D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 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= 126 126 126 126 126 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -389.977878041139 -390.076506143339 -0.098628102200 -390.287934039495 -0.211427896156 -390.290673101887 -0.002739062392 -390.293677589494 -0.003004487607 -390.293749833293 -0.000072243799 -390.293753507487 -0.000003674194 -390.293934282334 -0.000180774847 -390.293934411592 -0.000000129258 -390.293934427841 -0.000000016249 -390.293934446558 -0.000000018718 -390.293934446729 -0.000000000171 -390.293934446773 -0.000000000044 -390.293934446772 0.000000000001 -390.293934447 14 3.889862716937e+02 -1.957443081432e+03 6.534626559304e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=33113376. IVT= 67996 IEndB= 67996 NGot= 4160749568 MDV= 4128669572 LenX= 4128669572 LenY= 4128653255 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= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.98725790e-01 4.04759643e-01 4.11098269e-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 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.029428796 -0.030291202 -0.014039593 0.019312633 0.014157124 0.011233821 -0.023920848 0.019495086 -0.005484398 0.002119613 -0.004978694 -0.011285606 0.036275980 -0.019443690 0.031010524 -0.002330402 -0.006542359 -0.000295493 0.027302242 0.005287590 -0.009621999 -0.030037386 0.028602558 -0.003645801 -0.003025895 -0.004187733 -0.000598835 0.005314497 -0.001349245 0.008949992 -0.001022079 0.006296835 0.004057802 -0.000148075 0.004465322 -0.006985534 -0.001894550 -0.004601229 0.001962074 0.007726022 -0.002409409 0.001006566 -0.005636081 0.006311886 -0.007285296 0.000132196 0.000559181 -0.006460598 -0.003160347 -0.002909020 0.004620956 0.005447180 0.001876168 0.001327799 -0.003774414 0.005370492 0.002440141 0.006752793 -0.004055649 -0.002800268 -0.003735521 -0.001799488 -0.002834042 0.000366427 -0.001599083 -0.004774098 -0.008357639 0.004186301 0.000914475 0.008144266 -0.004249632 0.004018661 0.000319245 -0.003298487 0.007567997 0.004571541 -0.002705733 -0.001879531 -0.007312600 -0.002187890 -0.001119716 0.036275980 0.011243964 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -390.331947752872 -390.331974098888 -0.000026346016 -390.331974098013 0.000000000875 -390.331974137069 -0.000000039056 -390.331974140540 -0.000000003470 -390.331974141394 -0.000000000854 -390.331974141406 -0.000000000012 -390.331974141402 0.000000000004 -390.331974141 8 3.881824271699e+02 -1.922185763118e+03 6.364139758417e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=33109534. IVT= 67996 IEndB= 67996 NGot= 4160749568 MDV= 4128669572 LenX= 4128669572 LenY= 4128653255 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= 8001 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 O O O O O O O O O O O O O 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 -18.737978 -9.952188 -9.936797 -9.884443 -9.882570 -9.878235 -9.876475 -9.874147 -9.869281 -0.904072 -0.727206 -0.686283 -0.645234 -0.619234 -0.610914 -0.560948 -0.515569 -0.476416 -0.432084 -0.399192 -0.393721 -0.377230 -0.372996 -0.367054 -0.355041 -0.346001 -0.334872 -0.321344 -0.315993 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57.374952 57.397192 57.386973 57.378404 105.845100 3.881824271699D+02 PT1119.300S Fri May 5 03:26:08 2017 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 O C C C C C C C C H H H H H H H H H H H H H H H H H H -0.274465 0.436386 0.105269 -0.423605 -0.840461 -0.759208 -0.763182 -0.761893 -0.699637 0.186719 0.193747 0.203935 0.231666 0.232650 0.249599 0.233183 0.225169 0.205023 0.225023 0.221633 0.237928 0.237625 0.221490 0.218302 0.197783 0.246463 0.212858 0.00000 -9.87823 -9.87648 -9.87415 -9.86928 -0.90407 -0.72721 -0.68628 -0.64523 -0.61923 -0.61091 -0.56095 -0.51557 -0.47642 -0.43208 -0.39919 -0.39372 -0.37723 -0.37300 -0.36705 -0.35504 -0.34600 -0.33487 -0.32134 -0.31599 -0.31424 -0.30108 -0.29593 -0.28715 -0.28203 -0.27227 -0.23557 -0.18790 0.06903 0.07636 0.09816 0.10220 0.11423 0.12314 0.12779 0.13213 0.14210 0.14349 0.14755 0.16417 0.16699 0.16865 0.17485 0.18351 0.18634 0.19492 0.20366 0.20706 0.21292 0.22012 0.22491 0.22716 0.23674 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20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 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 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.13239 0.85939 0.93882 0.93605 0.96467 1.22457 1.21824 0.19924 0.41342 0.42949 1.17458 0.81402 0.75263 0.42279 0.70857 0.89320 0.86661 -0.00641 0.01548 0.01908 1.17449 0.81410 0.74657 0.52834 0.79873 0.82851 0.90057 0.00608 0.01380 0.11403 1.17431 0.81420 0.72670 0.61633 0.86834 0.87344 0.91365 0.11428 0.08556 0.18694 1.17425 0.81429 0.72571 0.69785 0.92106 0.92129 0.86922 0.24941 0.23089 0.13712 1.17427 0.81424 0.72785 0.69091 0.91282 0.86756 0.92535 0.20649 0.14511 0.23629 1.17427 0.81427 0.72743 0.68857 0.89945 0.89569 0.91139 0.17612 0.18137 0.21498 1.17426 0.81429 0.72715 0.68913 0.91722 0.87245 0.92024 0.21459 0.14173 0.23035 1.17425 0.81436 0.72499 0.68375 0.92382 0.87384 0.90531 0.23307 0.15452 0.20997 0.51875 0.30457 0.51311 0.30571 0.51140 0.28079 0.50951 0.26288 0.50930 0.27098 0.51207 0.26949 0.50926 0.26049 0.51037 0.26933 0.51024 0.29757 0.51385 0.27338 0.50955 0.29093 0.50914 0.26261 0.50804 0.26915 0.50901 0.28347 0.51349 0.28117 0.51118 0.29239 0.50816 0.24790 0.51146 0.27874 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 O C C C C C C C C H H H H H H H H H H H H H H H H H H -0.316271 0.339464 0.074788 -0.373744 -0.741093 -0.700878 -0.683537 -0.701405 -0.697892 0.176679 0.181184 0.207817 0.227614 0.219729 0.218440 0.230252 0.220303 0.192186 0.212773 0.199516 0.228245 0.222816 0.207523 0.205337 0.196427 0.243934 0.209793 0.00000 2.14556827e-01 3.10908922e-01 4.22862635e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5453 0.7903 1.0748 1.4412 -56.3101 -59.2524 -59.1462 -1.3588 0.1606 -0.0598 1.9261 -1.0162 -0.9100 -1.3588 0.1606 -0.0598 1.8197 -8.1485 -6.5165 -1.4211 -2.7475 -0.6669 -1.2551 -3.1878 -0.2758 -0.4037 -1248.8090 -608.6795 -274.3429 4.9527 9.8232 14.2769 20.1657 -5.9633 14.0574 -315.4318 -259.8707 -145.6751 9.9621 0.9386 3.6123 0 -390.3319741 3.03E-9 1.04E-5 1.4320452,-0.755504,-0.6765412,-1.0102156,0.1194074,-0.0444289 C01 [X(C8H18O1)] 0.2145568 0.3109089 0.4228626 @ 0.000019954 -0.000027679 0.000023349 -0.000043532 0.000025262 -0.000032444 0.000017424 0.000023218 -0.000009190 -0.000014083 -0.000003468 -0.000015417 0.000004212 0.000000581 0.000020835 0.000009214 -0.000011207 0.000002200 0.000005854 -0.000009281 0.000019326 0.000001617 -0.000004613 0.000001868 0.000000884 -0.000000010 0.000003537 -0.000000603 -0.000000837 0.000000029 0.000005027 -0.000000207 -0.000005709 0.000008298 0.000001557 -0.000004544 -0.000007631 -0.000001346 -0.000003494 -0.000007810 -0.000003459 0.000004953 -0.000005118 0.000004309 0.000001778 0.000001888 -0.000000862 0.000002570 -0.000000415 0.000002431 0.000004841 0.000000785 0.000001319 0.000005007 -0.000001000 0.000000555 0.000003648 0.000000374 -0.000000369 0.000007269 0.000002990 -0.000001973 0.000001462 0.000002552 0.000005676 -0.000002382 0.000000130 -0.000001697 -0.000004053 0.000002170 0.000000972 0.000000785 -0.000006485 0.000003393 -0.000008413 0.000001538 0.000000143 -0.000006728 0.000001767 -0.000002406 -0.000011084 112.08500000000001 AuxInfo=1/0/N:9,8,5,6,7,4,3,2,1/E:(3,4,5)/rA:27OCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:s1;s1;s3;s2;s2;s2;s3;s4;s3;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2131 CBGUSER 000036292 EM64L-G09RevD.01 5-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C8H18O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 112.08500000000001 0 1 AuxInfo=1/0/N:9,8,5,6,7,4,3,2,1/E:(3,4,5)/rA:27OCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:s1;s1;s3;s2;s2;s2;s3;s4;s3;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31182.inp" -scrdir="/scratch/" chk=000036292-Freq.chk nprocshared=8 mem=31GB #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 000036292 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 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000253 0.000064 0.098047 0.033330 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.414946e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 507.2573909832 126 288 126 37 37 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 112.08500000000001 AuxInfo=1/0/N:9,8,5,6,7,4,3,2,1/E:(3,4,5)/rA:27OCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:s1;s1;s3;s2;s2;s2;s3;s4;s3;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.498789 0.000000 1.478594 2.593129 0.000000 2.392872 3.810803 1.544417 0.000000 2.533814 1.544811 2.971542 4.305886 0.000000 2.373893 1.544198 3.744956 4.590624 2.536345 0.000000 2.493840 1.549544 3.393746 4.703325 2.553729 2.532139 0.000000 2.518820 3.306274 1.543534 2.555105 3.693826 4.689382 3.424636 0.000000 2.945002 4.196632 2.577355 1.541727 4.545191 4.555678 5.427200 3.939111 0.000000 2.127717 2.790748 1.111858 2.168678 2.556596 3.953378 3.788561 2.182331 2.752638 0.000000 3.358761 4.696092 2.165491 1.108447 4.992001 5.617330 5.485020 2.707125 2.186182 2.545530 0.000000 2.579652 4.073172 2.160271 1.107645 4.898541 4.723555 4.745363 2.811852 2.183405 3.072156 1.782606 0.000000 2.763445 2.197322 3.058979 4.122662 1.105053 2.794808 3.519297 4.117716 4.018155 2.412933 4.794043 4.860906 0.000000 3.472032 2.176277 4.056753 5.395890 1.105367 2.759303 2.816021 4.656063 5.567201 3.646134 6.097113 5.942594 1.788186 0.000000 2.891167 2.213904 2.829344 4.288468 1.104969 3.515253 2.801316 3.183395 4.790127 2.291516 4.764226 4.950811 1.795693 1.782596 0.000000 2.545998 2.180511 4.022815 4.648011 3.493001 1.103886 2.785881 4.880046 4.675230 4.490662 5.725314 4.521977 3.780251 3.790144 4.362381 0.000000 2.642401 2.188140 3.849815 4.463627 2.750538 1.104026 3.497986 5.065178 4.069500 3.890369 5.488744 4.730580 2.550950 3.060926 3.788548 1.786863 0.000000 3.368053 2.197427 4.677224 5.646002 2.835605 1.105293 2.771222 5.487185 5.611212 4.778241 6.642760 5.799969 3.215673 2.605536 3.839481 1.795511 1.797898 0.000000 2.855344 2.212505 3.276366 4.694872 2.792203 3.508382 1.103284 2.864169 5.645893 3.628939 5.287943 4.800477 3.808613 3.150911 2.585554 3.809726 4.365696 3.786254 0.000000 3.450598 2.195740 4.398962 5.737129 2.848768 2.759783 1.106413 4.451013 6.339878 4.641851 6.530549 5.816093 3.862052 2.662714 3.195836 3.121353 3.774475 2.537433 1.787478 0.000000 2.661111 2.184169 3.692543 4.762890 3.505870 2.784505 1.103940 3.654901 5.544693 4.344404 5.594437 4.546555 4.354008 3.831941 3.799107 2.582275 3.798190 3.130826 1.789130 1.793423 0.000000 2.726499 3.606019 2.185185 2.849898 4.362947 4.840770 3.444481 1.104968 4.306041 3.098685 3.099820 2.657556 4.869465 5.265160 4.005024 4.788053 5.338753 5.655064 2.965303 4.512822 3.337038 0.000000 3.461817 4.321765 2.187240 2.758904 4.494369 5.699916 4.500444 1.106632 4.175776 2.561458 2.443727 3.126673 4.782421 5.476002 3.841979 5.917854 5.969081 6.516262 3.851662 5.494852 4.749346 1.794355 0.000000 2.881815 3.148164 2.209646 3.524368 3.313343 4.661567 2.974629 1.103877 4.768583 2.510881 3.713836 3.840516 3.957460 4.119554 2.611988 4.990694 5.165577 5.274811 2.159570 3.860195 3.431648 1.790343 1.784414 0.000000 3.421021 4.435280 2.867897 2.198844 4.399288 4.864175 5.771740 4.249668 1.107258 2.591053 2.537461 3.110370 3.683663 5.391323 4.579242 5.208719 4.261687 5.830306 5.926613 6.607783 6.081842 4.850427 4.371221 4.945174 0.000000 2.587745 3.690217 2.809734 2.180684 4.213580 3.720812 5.002102 4.272763 1.103228 3.052240 3.098889 2.542582 3.693080 5.136429 4.699712 3.781433 3.151698 4.773247 5.427779 5.828178 5.070186 4.542378 4.754622 4.986798 1.789407 0.000000 3.912217 5.225920 3.537233 2.199060 5.646201 5.469110 6.405030 4.748721 1.105551 3.786763 2.549930 2.520676 5.097124 6.658653 5.886905 5.453824 4.941989 6.538867 6.629649 7.340527 6.410441 4.988259 4.854739 5.675211 1.787320 1.792649 0.000000 C8H18O 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 0 112.08500000000001 AuxInfo=1/0/N:9,8,5,6,7,4,3,2,1/E:(3,4,5)/rA:27OCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:s1;s1;s3;s2;s2;s2;s3;s4;s3;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.1063696 1.0538305 0.8624998 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= 4095 NPrTT= 19944 LenC2= 4000 LenP2D= 14009. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 4.68D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 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= 126 126 126 126 126 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -390.031451220943 -390.125574221087 -0.094123000145 -390.323060813570 -0.197486592483 -390.326904848171 -0.003844034601 -390.331918311125 -0.005013462954 -390.331949235979 -0.000030924854 -390.331952342222 -0.000003106243 -390.331952151766 0.000000190456 -390.331952327069 -0.000000175303 -390.331952311253 0.000000015817 -390.331952344985 -0.000000033732 -390.331952345820 -0.000000000835 -390.331952345857 -0.000000000037 -390.331952345857 0.000000000000 -390.331952346 14 3.881825001008e+02 -1.922185919309e+03 6.364140758796e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=33109750. IVT= 68212 IEndB= 68212 NGot= 4160749568 MDV= 4128669356 LenX= 4128669356 LenY= 4128653039 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= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 4160749168 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=33115966. 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= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 3.92D-15 1.19D-09 XBig12= 8.18D+01 2.72D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 3.92D-15 1.19D-09 XBig12= 4.10D+00 3.09D-01. 81 vectors produced by pass 2 Test12= 3.92D-15 1.19D-09 XBig12= 5.25D-03 9.79D-03. 81 vectors produced by pass 3 Test12= 3.92D-15 1.19D-09 XBig12= 6.52D-07 7.97D-05. 29 vectors produced by pass 4 Test12= 3.92D-15 1.19D-09 XBig12= 1.87D-11 3.86D-07. 3 vectors produced by pass 5 Test12= 3.92D-15 1.19D-09 XBig12= 6.07D-16 2.28D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 356 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 92.18 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 104.055 -1.803 91.506 -0.478 0.094 80.979 149.572 -4.154 134.686 0.096 2.887 133.248 (Enter /mnt/data/applications/G09/g09/l716.exe) PT598.800S Fri May 5 03:27:38 2017 -18.73796 -9.95219 -9.93680 -9.88445 -9.88257 -9.87824 -9.87647 -9.87414 -9.86929 -0.90407 -0.72721 -0.68628 -0.64523 -0.61924 -0.61091 -0.56095 -0.51557 -0.47641 -0.43208 -0.39919 -0.39372 -0.37723 -0.37300 -0.36705 -0.35504 -0.34600 -0.33487 -0.32134 -0.31599 -0.31424 -0.30108 -0.29593 -0.28715 -0.28202 -0.27227 -0.23556 -0.18789 0.06904 0.07635 0.09815 0.10220 0.11423 0.12314 0.12780 0.13212 0.14211 0.14349 0.14755 0.16419 0.16699 0.16864 0.17484 0.18351 0.18637 0.19493 0.20367 0.20707 0.21293 0.22012 0.22491 0.22716 0.23674 0.24652 0.26792 0.27737 0.28742 0.28933 0.30423 0.31499 0.32912 0.35373 0.35692 0.37152 0.37455 0.38070 0.39206 0.39866 0.41431 0.42410 0.44595 0.45783 0.47078 0.49261 0.50169 0.52573 0.58053 0.63728 0.76607 0.81966 0.85237 0.89963 0.90688 0.93615 0.96426 0.97114 0.99495 1.00215 1.03408 1.05062 1.06583 1.08063 1.08193 1.10007 1.12102 1.14102 1.15110 1.16477 1.17068 1.18381 1.20662 1.23252 1.26303 1.30139 1.30641 1.37774 1.39950 1.76992 22.46367 22.51778 22.61248 22.61771 22.64273 22.65302 22.67307 22.67730 41.57498 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 O C C C C C C C C H H H H H H H H H H H H H H H H H H -0.316308 0.339520 0.074664 -0.373690 -0.741037 -0.700878 -0.683271 -0.701497 -0.697949 0.176688 0.181195 0.207816 0.227610 0.219708 0.218434 0.230232 0.220325 0.192177 0.212707 0.199465 0.228182 0.222828 0.207539 0.205348 0.196450 0.243933 0.209810 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 O C C C C C C C C -0.316308 0.339520 0.251352 0.015321 -0.075285 -0.058144 -0.042918 -0.065782 -0.047755 0.00000 2.02236927e-01 2.76156200e-01 4.51919100e-01 1.04055107e+02 -1.80276500e+00 9.15061079e+01 -4.78431221e-01 9.35324010e-02 8.09785473e+01 -13.2658 -8.3343 -5.8011 -0.0009 -0.0007 -0.0006 16.4550 80.1661 102.2186 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.5521 80.1315 102.2002 166.8567 172.7463 192.1016 224.8956 233.1104 248.4052 266.3740 287.3258 332.4214 357.8785 369.9937 428.4964 440.5360 472.7180 508.8849 685.3955 771.9156 806.9093 835.8891 900.1899 904.3926 928.9615 940.4869 969.8526 997.7810 1017.2493 1024.2585 1037.9693 1111.0931 1114.0638 1171.8055 1184.0403 1238.6722 1254.2170 1269.9040 1299.3998 1332.0383 1350.2591 1367.5578 1373.7421 1375.7923 1382.3259 1396.9618 1446.1940 1449.8518 1459.9482 1463.1189 1463.5708 1470.6871 1471.9020 1478.3112 1482.0935 1489.6582 1494.7515 2952.5055 2976.0127 2978.0288 2979.8390 2983.1488 2984.0337 2989.4845 3036.1821 3067.6473 3071.8082 3075.3371 3079.3272 3080.8350 3088.0694 3091.2180 3094.2382 3094.3331 3100.2041 2.7898 2.6684 1.9775 1.0269 1.7424 1.4824 1.5373 1.2632 1.3690 1.0524 2.0508 2.4124 2.3840 2.3795 2.5764 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