Gaussian 09 GINC-KIMIK2132 CBGUSER 000041697 EM64L-G09RevD.01 9-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 100.07430000000001 0 1 AuxInfo=1/0/N:8,7,6,5,4,3,2,1/rA:22OCCCCCCCHHHHHHHHHHHHHH/rB:s1;s1s2;s2;s3;s4;s5;s6;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2422.inp" -scrdir="/scratch/" chk=000041697.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 000041697 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 12 12 12 12 12 12 12 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 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 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 (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 1 1 2 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 2 3 3 4 9 5 10 6 11 12 7 13 14 8 15 16 17 18 19 20 21 22 1.4266 1.4334 1.4928 1.4975 1.0811 1.4808 1.0812 1.5276 1.0975 1.0965 1.5254 1.097 1.0961 1.5197 1.0966 1.0965 1.0949 1.095 1.0942 1.0947 1.0946 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 3 3 4 1 1 2 2 5 2 2 2 6 6 11 3 3 3 7 7 13 4 4 4 8 8 15 5 5 5 17 17 18 6 6 6 20 20 21 2 2 2 2 2 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 4 9 4 9 9 5 10 5 10 10 6 11 12 11 12 12 7 13 14 13 14 14 8 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 113.9628 118.4465 120.4441 119.9053 113.9159 114.4673 118.2508 120.3395 119.8207 114.0483 111.7861 110.3528 108.6488 109.4217 109.7544 106.7445 112.5001 110.973 108.9502 108.6495 108.9804 106.5992 111.5812 109.7954 109.9219 109.4786 109.2226 106.7169 110.9036 110.8354 110.4233 107.8294 108.3736 108.3779 110.9913 111.02 110.2556 108.3216 108.0821 108.0637 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 9 9 1 1 1 3 3 3 9 9 9 1 1 1 2 2 2 10 10 10 2 2 2 11 11 11 12 12 12 3 3 3 13 13 13 14 14 14 4 4 4 15 15 15 16 16 16 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 5 10 5 10 6 11 12 6 11 12 6 11 12 7 13 14 7 13 14 7 13 14 8 15 16 8 15 16 8 15 16 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 -157.0925 -5.4853 -5.3913 146.2159 149.9986 27.979 -88.7331 83.3986 -38.621 -155.3332 -69.8869 168.0935 51.3813 149.9953 28.0262 -89.0447 83.7189 -38.2502 -155.3211 -69.4244 168.6065 51.5356 -178.5662 59.8676 -57.237 -56.0136 -177.5798 65.3156 60.8078 -60.7585 -177.8631 -60.8256 58.9129 179.0241 62.4512 -177.8102 -57.699 178.2316 -62.0298 58.0814 -60.0885 60.4513 -179.8208 61.6611 -177.7991 -58.0713 178.1772 -61.2831 58.4448 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 121 132 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 22 22 22 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= 2926 NPrTT= 14406 LenC2= 2828 LenP2D= 10120. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 108 RedAO= T EigKep= 2.68D-03 NBF= 108 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 108 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 121 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00204 0.00387 0.00429 0.00497 0.00771 0.02322 0.02541 0.03612 0.03652 0.03779 0.03908 0.04899 0.05019 0.05094 0.05531 0.05560 0.05568 0.05623 0.07988 0.08361 0.08366 0.12125 0.12204 0.12223 0.12994 0.13331 0.15479 0.15979 0.15998 0.16000 0.16013 0.16016 0.16058 0.16308 0.21355 0.21830 0.21901 0.22320 0.27457 0.29752 0.30280 0.30675 0.31228 0.31560 0.33303 0.33921 0.34002 0.34032 0.34068 0.34090 0.34131 0.34247 0.34255 0.34281 0.34284 0.34334 0.34442 0.35535 0.35854 0.37809 RFO step: Lambda=-2.37270044D-08. 1 2 0.00059395 0.00000021 0.00000017 0.00000009 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 2.86964 2.86806 2.83424 2.86619 2.08217 2.86783 2.08220 2.92793 2.09259 2.09485 2.92429 2.09082 2.09269 2.91705 2.09577 2.09484 2.08945 2.09039 2.08750 2.09053 2.09052 2.08869 2.03724 1.95992 2.14013 2.03529 2.01982 2.03551 1.96089 2.13836 2.03696 2.01995 1.95534 1.90472 1.90879 1.92033 1.91135 1.86087 1.94970 1.89963 1.90631 1.92656 1.91806 1.86130 1.96226 1.90930 1.90699 1.91089 1.91452 1.85690 1.93978 1.94227 1.93492 1.88149 1.88372 1.87912 1.93703 1.93732 1.94473 1.87773 1.88226 1.88208 -2.63669 0.04753 0.04737 2.73160 2.86010 0.72901 -1.30055 1.63083 -0.50026 -2.52981 -1.05696 3.09514 1.06558 2.85244 0.72070 -1.30515 1.62340 -0.50834 -2.53419 -1.06493 3.08652 1.06067 3.11079 0.98387 -1.04248 -1.05025 3.10602 1.07967 0.98972 -1.13720 3.11963 -1.06446 1.03272 3.12365 1.05174 -3.13426 -1.04334 3.09992 -1.08608 1.00484 -1.04739 1.03992 3.13785 1.07863 -3.11725 -1.01933 3.11016 -1.08572 1.01221 -0.00001 0.00002 -0.00001 0.00002 0.00000 0.00003 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 -0.00001 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 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00007 0.00000 -0.00002 0.00015 0.00005 0.00028 0.00005 -0.00009 0.00003 0.00000 -0.00007 0.00001 0.00000 0.00003 0.00003 0.00003 0.00001 0.00002 0.00003 0.00003 0.00003 0.00000 0.00008 -0.00003 -0.00003 0.00003 -0.00003 0.00006 -0.00004 0.00004 0.00006 -0.00007 -0.00006 -0.00014 -0.00002 0.00014 0.00006 0.00002 -0.00012 -0.00018 -0.00007 0.00017 0.00014 0.00006 0.00001 -0.00003 0.00004 -0.00002 0.00002 -0.00002 0.00002 -0.00003 0.00005 0.00002 -0.00003 -0.00003 -0.00003 0.00001 0.00001 -0.00003 0.00002 0.00002 0.00017 0.00022 0.00009 0.00014 -0.00013 -0.00016 -0.00010 -0.00018 -0.00022 -0.00016 -0.00012 -0.00015 -0.00009 0.00048 0.00047 0.00053 0.00047 0.00046 0.00052 0.00040 0.00038 0.00045 0.00008 0.00012 0.00014 -0.00005 0.00000 0.00002 0.00010 0.00014 0.00016 0.00008 0.00009 0.00007 -0.00011 -0.00009 -0.00012 0.00015 0.00017 0.00014 0.00032 0.00027 0.00030 0.00027 0.00022 0.00026 0.00024 0.00019 0.00023 -0.00004 0.00004 -0.00004 -0.00001 -0.00002 -0.00006 -0.00002 0.00004 -0.00002 0.00000 -0.00005 0.00000 -0.00002 -0.00001 -0.00002 -0.00003 -0.00001 -0.00001 -0.00001 -0.00003 -0.00003 0.00000 0.00011 0.00006 -0.00004 -0.00001 -0.00006 0.00002 0.00008 0.00006 -0.00003 -0.00007 0.00001 0.00000 -0.00004 0.00002 0.00002 -0.00002 -0.00002 0.00013 -0.00012 -0.00001 0.00003 0.00000 0.00008 0.00007 -0.00003 -0.00001 -0.00010 -0.00002 0.00000 0.00001 0.00009 -0.00003 -0.00003 -0.00004 -0.00002 -0.00002 0.00001 0.00002 0.00000 0.00002 0.00016 0.00007 -0.00009 -0.00019 -0.00084 -0.00088 -0.00083 -0.00093 -0.00096 -0.00092 -0.00069 -0.00072 -0.00068 0.00068 0.00062 0.00062 0.00067 0.00061 0.00061 0.00076 0.00070 0.00070 -0.00012 -0.00021 -0.00021 -0.00009 -0.00018 -0.00019 -0.00010 -0.00018 -0.00019 -0.00008 -0.00011 -0.00010 0.00006 0.00003 0.00004 0.00006 0.00003 0.00004 0.00030 0.00029 0.00031 0.00044 0.00043 0.00045 0.00035 0.00035 0.00036 -0.00012 0.00004 -0.00006 0.00014 0.00002 0.00021 0.00002 -0.00004 0.00001 0.00000 -0.00012 0.00001 -0.00002 0.00003 0.00001 0.00000 0.00001 0.00001 0.00002 0.00001 0.00000 0.00000 0.00019 0.00003 -0.00006 0.00002 -0.00009 0.00009 0.00004 0.00010 0.00003 -0.00014 -0.00005 -0.00014 -0.00006 0.00016 0.00009 0.00000 -0.00014 -0.00005 -0.00019 0.00016 0.00017 0.00006 0.00009 0.00005 0.00001 -0.00004 -0.00008 -0.00004 0.00002 -0.00002 0.00014 -0.00001 -0.00006 -0.00007 -0.00005 -0.00001 0.00002 -0.00001 0.00002 0.00004 0.00034 0.00028 0.00000 -0.00005 -0.00097 -0.00104 -0.00093 -0.00111 -0.00118 -0.00107 -0.00080 -0.00087 -0.00077 0.00116 0.00109 0.00115 0.00114 0.00107 0.00113 0.00115 0.00108 0.00115 -0.00004 -0.00009 -0.00007 -0.00014 -0.00018 -0.00017 0.00000 -0.00004 -0.00003 -0.00001 -0.00002 -0.00003 -0.00006 -0.00007 -0.00008 0.00021 0.00020 0.00019 0.00062 0.00056 0.00061 0.00071 0.00065 0.00071 0.00060 0.00054 0.00059 2.86952 2.86810 2.83418 2.86633 2.08219 2.86805 2.08223 2.92788 2.09259 2.09485 2.92417 2.09083 2.09266 2.91708 2.09578 2.09484 2.08945 2.09040 2.08752 2.09054 2.09051 2.08869 2.03743 1.95995 2.14006 2.03532 2.01973 2.03559 1.96093 2.13846 2.03699 2.01981 1.95529 1.90458 1.90873 1.92049 1.91144 1.86087 1.94956 1.89958 1.90612 1.92672 1.91824 1.86136 1.96234 1.90934 1.90701 1.91085 1.91444 1.85686 1.93980 1.94224 1.93506 1.88148 1.88366 1.87904 1.93698 1.93731 1.94475 1.87772 1.88228 1.88212 -2.63635 0.04782 0.04737 2.73154 2.85913 0.72796 -1.30148 1.62972 -0.50144 -2.53089 -1.05776 3.09426 1.06482 2.85360 0.72179 -1.30399 1.62453 -0.50727 -2.53306 -1.06378 3.08760 1.06181 3.11075 0.98379 -1.04255 -1.05038 3.10584 1.07950 0.98972 -1.13724 3.11961 -1.06446 1.03271 3.12362 1.05169 -3.13433 -1.04342 3.10013 -1.08588 1.00503 -1.04677 1.04048 3.13846 1.07933 -3.11660 -1.01862 3.11076 -1.08518 1.01280 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000026 0.000007 0.002589 0.000594 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.405657e-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 1 1 2 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 2 3 3 4 9 5 10 6 11 12 7 13 14 8 15 16 17 18 19 20 21 22 1.5185 1.5177 1.4998 1.5167 1.1018 1.5176 1.1019 1.5494 1.1074 1.1085 1.5475 1.1064 1.1074 1.5436 1.109 1.1085 1.1057 1.1062 1.1047 1.1063 1.1063 1.1053 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 1 3 3 4 1 1 2 2 5 2 2 2 6 6 11 3 3 3 7 7 13 4 4 4 8 8 15 5 5 5 17 17 18 6 6 6 20 20 21 2 2 2 2 2 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 4 9 4 9 9 5 10 5 10 10 6 11 12 11 12 12 7 13 14 13 14 14 8 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 116.725 112.2952 122.6203 116.6137 115.7269 116.626 112.3509 122.5188 116.7091 115.7347 112.0327 109.1324 109.3657 110.0271 109.5121 106.62 111.7097 108.8411 109.2234 110.3838 109.897 106.6448 112.429 109.3946 109.2626 109.4858 109.6939 106.3924 111.1412 111.2836 110.863 107.8013 107.9293 107.6654 110.9834 111.0005 111.4248 107.5861 107.8455 107.8353 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 9 9 1 1 1 3 3 3 9 9 9 1 1 1 2 2 2 10 10 10 2 2 2 11 11 11 12 12 12 3 3 3 13 13 13 14 14 14 4 4 4 15 15 15 16 16 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 5 10 5 10 6 11 12 6 11 12 6 11 12 7 13 14 7 13 14 7 13 14 8 15 16 8 15 16 8 15 16 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 -151.0713 2.7234 2.7142 156.5089 163.8716 41.769 -74.516 93.44 -28.6626 -144.9476 -60.5591 177.3384 61.0534 163.4328 41.2933 -74.7794 93.0137 -29.1258 -145.1985 -61.016 176.8445 60.7718 178.2352 56.3719 -59.7297 -60.1746 177.9621 61.8605 56.7068 -65.1565 178.7419 -60.9888 59.1707 178.9718 60.2604 -179.5801 -59.779 177.6125 -62.228 57.5731 -60.0108 59.5831 179.7855 61.8007 -178.6054 -58.403 178.199 -62.2071 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 100.07430000000001 AuxInfo=1/0/N:8,7,6,5,4,3,2,1/rA:22OCCCCCCCHHHHHHHHHHHHHH/rB:s1;s1s2;s2;s3;s4;s5;s6;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.426639 0.000000 1.433390 1.492846 0.000000 2.452217 1.497547 2.595533 0.000000 2.450649 2.579672 1.480821 3.916355 0.000000 3.728977 2.504890 3.347624 1.527642 4.468839 0.000000 3.733484 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0.10802 -0.00261 0.01192 0.08440 0.00317 0.05365 -0.00648 -0.14110 0.02426 0.02122 -0.05069 -0.02974 0.15600 -0.30489 0.38911 -0.02370 -0.26998 -0.03281 -0.39305 -0.69312 -1.11463 0.59013 -0.06131 -0.16591 0.57957 -0.64489 -0.06489 0.02649 -0.18673 -0.13439 0.79175 1.07023 -0.35827 -0.14787 0.38312 -0.26852 0.06168 0.14231 -0.95204 -0.23073 0.58720 0.19067 0.19815 0.84113 -0.64989 -0.57762 0.30763 0.24349 0.71872 -0.65375 -0.28295 0.20630 0.74365 -0.13034 -0.28813 -0.58955 0.01112 0.56430 -0.35874 0.70452 -0.77207 -0.26281 -0.67353 0.03386 -0.22188 -0.14907 0.71930 0.46219 1.92874 -0.95162 0.12054 0.56751 -1.32748 -0.19439 0.23273 0.10264 -0.07239 0.05646 0.02172 -0.07783 -0.05777 -0.04127 0.04908 -0.10471 -0.01345 -0.02879 0.00299 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 H 1S 2S 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 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 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 H 1S|2S|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 1.13256 0.85906 0.96695 0.94648 1.20219 1.00183 1.17658 0.36860 0.27177 0.34405 1.17430 0.81403 0.76488 0.49353 0.88068 0.79732 0.93213 0.02808 0.07050 0.14140 1.17430 0.81406 0.76663 0.47609 0.92224 0.75066 0.94088 0.03570 0.04364 0.14620 1.17424 0.81418 0.72941 0.61028 0.87778 0.88725 0.92947 0.07235 0.12271 0.19964 1.17422 0.81422 0.72975 0.60090 0.89138 0.87926 0.93081 0.12450 0.08113 0.20054 1.17425 0.81430 0.72682 0.58340 0.87640 0.87869 0.92155 0.07156 0.12061 0.20139 1.17422 0.81439 0.72660 0.66730 0.92808 0.87094 0.92393 0.22816 0.12428 0.22813 1.17422 0.81435 0.72669 0.67240 0.87867 0.92496 0.92041 0.13191 0.22610 0.22307 0.52595 0.24335 0.52551 0.24527 0.51470 0.27486 0.51746 0.27340 0.51523 0.26377 0.51785 0.26688 0.51965 0.27950 0.51922 0.26795 0.51532 0.26360 0.51566 0.27325 0.51501 0.26378 0.51514 0.27235 0.51547 0.26988 0.51581 0.26507 -0.4662 2.2002 -0.1820 2.2564 -49.3847 -57.1775 -48.3646 3.0177 0.6572 0.7568 2.2575 -5.5353 3.2777 3.0177 0.6572 0.7568 17.9564 -4.3494 0.2305 -4.6879 -3.2366 -0.8996 3.5847 -5.8324 -0.9692 -0.2564 -1430.0476 -424.1600 -117.2349 -3.2638 12.5314 -7.4005 3.9004 6.2416 0.3110 -306.6447 -253.6706 -85.2571 -1.0318 3.2234 -2.7097 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 100.07430000000001 AuxInfo=1/0/N:8,7,6,5,4,3,2,1/rA:22OCCCCCCCHHHHHHHHHHHHHH/rB:s1;s1s2;s2;s3;s4;s5;s6;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.518546 0.000000 1.517711 1.499815 0.000000 2.584180 1.516723 2.646214 0.000000 2.582831 2.645692 1.517591 3.993527 0.000000 3.921515 2.542480 3.510525 1.549394 4.595315 0.000000 3.914211 3.499422 2.536755 4.584323 1.547469 4.688572 0.000000 5.141564 3.918239 4.880538 2.570697 6.072738 1.543637 6.130304 0.000000 2.188509 1.101836 2.223530 2.228307 2.825130 2.878129 3.585855 4.308288 0.000000 2.188471 2.224650 1.101854 2.828416 2.229190 3.600880 2.875080 4.776580 3.148191 0.000000 2.717392 2.151191 2.756306 1.107351 4.244422 2.191345 4.861792 2.824872 3.116789 2.530136 0.000000 2.960846 2.155086 3.479053 1.108548 4.790911 2.185603 5.528412 2.789994 2.579933 3.775491 1.776884 0.000000 2.707558 2.751520 2.147494 4.239749 1.106413 4.869266 2.193516 6.392547 2.524388 3.113738 4.706876 4.853278 0.000000 2.958904 3.477412 2.153159 4.789396 1.107401 5.537579 2.188018 6.959001 3.772258 2.576356 4.856922 5.556131 1.775500 0.000000 4.255237 2.761419 3.888627 2.184443 4.726105 1.109032 4.756773 2.180569 2.648061 4.239027 3.102871 2.549957 4.776228 5.765245 0.000000 4.112269 2.785528 3.294231 2.182369 4.218561 1.108543 4.016849 2.182889 3.206357 3.208831 2.532692 3.097769 4.675059 5.138534 1.775593 0.000000 4.138927 3.320325 2.815894 4.244947 2.202594 4.049124 1.105688 5.487702 3.225498 3.238594 4.704051 5.165992 2.552352 3.112976 3.951024 3.382479 0.000000 4.294922 3.928471 2.804056 4.772236 2.204772 4.810320 1.106187 6.113199 4.267026 2.698600 4.827072 5.811935 3.118543 2.560511 5.087369 3.974131 1.787188 0.000000 4.752399 4.456599 3.496423 5.631068 2.198295 5.712475 1.104658 7.166626 4.388491 3.885376 5.946792 6.530313 2.544576 2.523702 5.671324 5.043319 1.787406 1.784810 0.000000 5.375215 4.233587 5.405323 2.836348 6.644282 2.197648 6.876395 1.106263 4.517156 5.422936 3.193914 2.601975 6.831685 7.531036 2.544450 3.108511 6.232543 6.968973 7.901396 0.000000 5.261706 4.249858 4.993446 2.833239 6.293584 2.197857 6.387475 1.106253 4.868593 4.658132 2.636922 3.140609 6.763224 7.061978 3.107231 2.550249 5.890396 6.201860 7.464676 1.785254 0.000000 6.062881 4.738001 5.630488 3.535687 6.677779 2.202480 6.501879 1.105285 5.003793 5.518915 3.837156 3.811033 6.998176 7.612339 2.528727 2.529126 5.742639 6.453173 7.481998 1.787425 1.787302 0.000000 3.1828170 0.9649540 0.7842549 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= 107 107 107 107 107 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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= 2926 NPrTT= 14406 LenC2= 2820 LenP2D= 10022. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 108 RedAO= T EigKep= 2.99D-03 NBF= 108 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 108 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= 107 107 107 107 107 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -349.615554953408 -349.691074973583 -0.075520020175 -349.836057333028 -0.144982359445 -349.835058806132 0.000998526896 -349.837822714646 -0.002763908514 -349.837902705527 -0.000079990881 -349.837904676556 -0.000001971028 -349.838008498377 -0.000103821822 -349.838008628594 -0.000000130217 -349.838008637200 -0.000000008605 -349.838008662809 -0.000000025609 -349.838008663475 -0.000000000667 -349.838008663539 -0.000000000064 -349.838008663552 -0.000000000013 -349.838008664 14 3.487119946938e+02 -1.588360360598e+03 5.027575928880e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=18346700. IVT= 55098 IEndB= 55098 NGot= 4160749568 MDV= 4143369030 LenX= 4143369030 LenY= 4143356925 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= 5886 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.83404973e-01 8.65620471e-01 -7.16107208e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.018600072 -0.070487554 0.006676305 -0.026501044 0.022297123 0.001003141 0.003509557 0.026281207 -0.004015046 -0.005275597 0.005149282 -0.001236700 0.017791358 0.008936033 -0.003491300 -0.000774213 -0.000920766 -0.000797870 0.000169000 0.003657893 0.001030019 -0.004383484 0.004576939 -0.000373475 0.008567202 0.000661844 -0.012887954 -0.008510021 -0.001552412 0.012743263 0.001838703 -0.003006671 0.005298830 -0.005493588 -0.005044422 -0.003934605 -0.000800077 -0.005675528 -0.003927638 0.006598550 -0.002970068 0.004390441 0.001339617 0.003766020 -0.006946303 0.005092852 0.003874963 0.003874448 -0.004078787 0.002445274 -0.004983119 -0.001402853 0.005265646 0.005386857 0.005492760 0.004190881 -0.001386985 -0.004762225 -0.004299621 -0.003563979 -0.001639832 -0.002948081 0.006483772 -0.005377950 0.005802020 0.000657898 0.070487554 0.011648218 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -349.851733906991 -349.851758099496 -0.000024192505 -349.851756224127 0.000001875369 -349.851758385794 -0.000002161667 -349.851758448531 -0.000000062737 -349.851758449626 -0.000000001095 -349.851758449668 -0.000000000041 -349.851758449675 -0.000000000007 -349.851758450 8 3.480055639934e+02 -1.567910938103e+03 4.930122522523e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=18344472. IVT= 55098 IEndB= 55098 NGot= 4160749568 MDV= 4143369030 LenX= 4143369030 LenY= 4143356925 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= 5886 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 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 -18.757186 -9.944872 -9.944708 -9.899542 -9.898352 -9.896282 -9.890761 -9.885325 -0.945171 -0.718146 -0.704035 -0.642608 -0.596484 -0.553192 -0.527326 -0.515718 -0.427745 -0.423527 -0.399397 -0.385227 -0.372390 -0.361618 -0.352360 -0.331315 -0.324478 -0.307532 -0.303629 -0.298081 -0.288413 -0.286244 -0.248263 -0.201708 0.039747 0.051996 0.080432 0.097854 0.110745 0.116577 0.119334 0.128548 0.135912 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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 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 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 H 1S|2S|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 1.13274 0.85893 0.97646 0.96940 1.13948 0.94020 1.22446 0.37466 0.29787 0.39380 1.17445 0.81402 0.76272 0.53090 0.87165 0.75423 0.92632 0.02231 0.08855 0.13678 1.17446 0.81405 0.76426 0.52178 0.90501 0.71487 0.93087 0.03487 0.05950 0.13924 1.17428 0.81421 0.72779 0.62494 0.86628 0.88312 0.92066 0.06592 0.13184 0.18991 1.17428 0.81426 0.72779 0.62228 0.88279 0.86274 0.92376 0.12917 0.07620 0.19474 1.17431 0.81432 0.72509 0.60357 0.86460 0.87101 0.91376 0.07016 0.12691 0.18646 1.17426 0.81442 0.72487 0.68191 0.92265 0.85868 0.91992 0.23100 0.12552 0.22513 1.17426 0.81438 0.72501 0.68725 0.86723 0.91918 0.91405 0.13492 0.22664 0.22371 0.51667 0.26586 0.51652 0.26766 0.51126 0.28411 0.51086 0.28181 0.51183 0.27507 0.51159 0.27238 0.51415 0.28923 0.51372 0.28123 0.51045 0.27188 0.51068 0.27737 0.51043 0.26745 0.51042 0.27779 0.51077 0.27576 0.51107 0.27099 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 O C C C C C C C H H H H H H H H H H H H H H -0.308015 -0.081926 -0.058911 -0.398951 -0.408008 -0.350202 -0.678349 -0.686630 0.217474 0.215820 0.204634 0.207332 0.213101 0.216023 0.196627 0.205047 0.217667 0.211953 0.222122 0.211790 0.213467 0.217936 0.00000 -2.47932050e-01 1.02525696e+00 -5.08549353e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6302 2.6059 -0.1293 2.6842 -48.6221 -57.9904 -48.8298 3.6495 0.6615 0.4906 3.1920 -6.1763 2.9843 3.6495 0.6615 0.4906 15.1505 0.9790 1.4482 -5.8828 -1.2352 -0.1806 3.2476 -4.8016 -0.9773 -0.7710 -1495.9103 -461.0741 -112.0637 0.3738 3.7722 1.7376 -0.4608 -4.6172 -1.2458 -322.9783 -268.5123 -91.9250 -2.8886 1.4823 -1.7207 0 -349.8517584 6.982E-9 1.582E-5 2.3731532,-4.5919035,2.2187503,2.7132859,0.4918391,0.3647555 C01 [X(C7H14O1)] -0.2479321 1.025257 -0.0508549 @ -0.000005693 -0.000018988 0.000001140 0.000023189 -0.000042162 0.000023489 -0.000029854 0.000023803 -0.000008324 -0.000034958 0.000031944 0.000005548 0.000048092 0.000042279 0.000002096 0.000015425 -0.000009986 -0.000003183 -0.000003633 -0.000045359 0.000005861 -0.000008954 0.000021954 0.000000193 -0.000002635 -0.000014019 -0.000001877 -0.000003899 0.000008531 0.000001453 0.000004414 -0.000011929 -0.000006103 -0.000000579 0.000007628 -0.000006000 -0.000006508 -0.000005349 0.000001960 -0.000016819 -0.000024273 0.000001056 0.000002147 0.000012165 -0.000000869 -0.000004266 -0.000000425 -0.000001425 0.000008023 -0.000002479 -0.000000107 0.000005114 -0.000002686 0.000001769 0.000003146 0.000002987 0.000004969 0.000004288 0.000007075 -0.000002213 0.000001219 0.000012042 -0.000008328 0.000002740 0.000007248 -0.000011106 100.07430000000001 AuxInfo=1/0/N:8,7,6,5,4,3,2,1/rA:22OCCCCCCCHHHHHHHHHHHHHH/rB:s1;s1s2;s2;s3;s4;s5;s6;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2132 CBGUSER 000041697 EM64L-G09RevD.01 9-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C7H14O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 100.07430000000001 0 1 AuxInfo=1/0/N:8,7,6,5,4,3,2,1/rA:22OCCCCCCCHHHHHHHHHHHHHH/rB:s1;s1s2;s2;s3;s4;s5;s6;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3349.inp" -scrdir="/scratch/" chk=000041697-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 000041697 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 12 12 12 12 12 12 12 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 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 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 (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| 0.000051 0.000015 0.009149 0.002594 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.622441e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 377.0413570646 108 248 108 32 32 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 22 22 22 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 0 100.07430000000001 AuxInfo=1/0/N:8,7,6,5,4,3,2,1/rA:22OCCCCCCCHHHHHHHHHHHHHH/rB:s1;s1s2;s2;s3;s4;s5;s6;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.518546 0.000000 1.517711 1.499815 0.000000 2.584180 1.516724 2.646214 0.000000 2.582830 2.645691 1.517591 3.993527 0.000000 3.921515 2.542481 3.510525 1.549394 4.595315 0.000000 3.914211 3.499423 2.536756 4.584324 1.547470 4.688572 0.000000 5.141564 3.918239 4.880538 2.570698 6.072738 1.543637 6.130304 0.000000 2.188509 1.101835 2.223529 2.228307 2.825129 2.878129 3.585855 4.308288 0.000000 2.188471 2.224651 1.101854 2.828417 2.229190 3.600880 2.875081 4.776581 3.148192 0.000000 2.717393 2.151192 2.756306 1.107351 4.244422 2.191345 4.861792 2.824871 3.116789 2.530137 0.000000 2.960846 2.155086 3.479053 1.108547 4.790911 2.185604 5.528412 2.789994 2.579933 3.775492 1.776885 0.000000 2.707558 2.751520 2.147494 4.239749 1.106413 4.869267 2.193517 6.392548 2.524388 3.113739 4.706877 4.853277 0.000000 2.958904 3.477412 2.153159 4.789396 1.107402 5.537579 2.188018 6.959001 3.772258 2.576355 4.856922 5.556130 1.775500 0.000000 4.255236 2.761419 3.888626 2.184443 4.726104 1.109031 4.756774 2.180569 2.648061 4.239027 3.102871 2.549956 4.776228 5.765245 0.000000 4.112270 2.785528 3.294231 2.182370 4.218562 1.108542 4.016849 2.182889 3.206357 3.208832 2.532692 3.097769 4.675059 5.138535 1.775593 0.000000 4.138927 3.320324 2.815894 4.244948 2.202594 4.049124 1.105688 5.487702 3.225498 3.238594 4.704051 5.165992 2.552353 3.112977 3.951024 3.382479 0.000000 4.294921 3.928470 2.804056 4.772236 2.204772 4.810319 1.106186 6.113199 4.267025 2.698599 4.827071 5.811935 3.118543 2.560511 5.087369 3.974131 1.787187 0.000000 4.752398 4.456598 3.496423 5.631068 2.198295 5.712475 1.104657 7.166626 4.388490 3.885376 5.946792 6.530313 2.544576 2.523703 5.671324 5.043319 1.787406 1.784810 0.000000 5.375215 4.233587 5.405322 2.836348 6.644281 2.197647 6.876396 1.106262 4.517155 5.422935 3.193914 2.601974 6.831684 7.531035 2.544450 3.108510 6.232542 6.968972 7.901395 0.000000 5.261706 4.249859 4.993446 2.833240 6.293584 2.197856 6.387476 1.106253 4.868593 4.658132 2.636922 3.140609 6.763224 7.061978 3.107230 2.550249 5.890396 6.201859 7.464676 1.785253 0.000000 6.062881 4.738001 5.630488 3.535688 6.677780 2.202480 6.501880 1.105285 5.003793 5.518916 3.837156 3.811033 6.998176 7.612339 2.528727 2.529126 5.742639 6.453173 7.481997 1.787425 1.787302 0.000000 C7H14O 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 0 100.07430000000001 AuxInfo=1/0/N:8,7,6,5,4,3,2,1/rA:22OCCCCCCCHHHHHHHHHHHHHH/rB:s1;s1s2;s2;s3;s4;s5;s6;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;; 3.1828167 0.9649540 0.7842549 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= 2926 NPrTT= 14406 LenC2= 2820 LenP2D= 10022. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 108 RedAO= T EigKep= 2.99D-03 NBF= 108 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 108 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= 107 107 107 107 107 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -349.649235033862 -349.714479420711 -0.065244386849 -349.844652723791 -0.130173303081 -349.844006289387 0.000646434404 -349.851582920704 -0.007576631316 -349.851773474002 -0.000190553298 -349.851775778584 -0.000002304583 -349.851763238416 0.000012540168 -349.851763220037 0.000000018379 -349.851763325666 -0.000000105629 -349.851763336308 -0.000000010641 -349.851763343864 -0.000000007557 -349.851763343943 -0.000000000079 -349.851763343946 -0.000000000003 -349.851763344 14 3.480055532484e+02 -1.567910901880e+03 4.930122282231e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=18344656. IVT= 55282 IEndB= 55282 NGot= 4160749568 MDV= 4143368846 LenX= 4143368846 LenY= 4143356741 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= 5886 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 4160749236 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=18343736. 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= 5886 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 3.52D-15 1.45D-09 XBig12= 6.98D+01 3.55D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 3.52D-15 1.45D-09 XBig12= 2.26D+01 1.00D+00. 66 vectors produced by pass 2 Test12= 3.52D-15 1.45D-09 XBig12= 8.06D-02 4.02D-02. 66 vectors produced by pass 3 Test12= 3.52D-15 1.45D-09 XBig12= 1.48D-05 4.44D-04. 24 vectors produced by pass 4 Test12= 3.52D-15 1.45D-09 XBig12= 3.25D-10 2.25D-06. 2 vectors produced by pass 5 Test12= 3.52D-15 1.45D-09 XBig12= 7.74D-15 1.27D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 290 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 77.56 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 92.044 1.395 73.944 2.776 0.667 66.702 122.971 0.131 122.397 8.844 1.543 113.124 (Enter /mnt/data/applications/G09/g09/l716.exe) PT341.200S Tue May 9 02:16:29 2017 -18.75719 -9.94487 -9.94471 -9.89954 -9.89835 -9.89628 -9.89076 -9.88533 -0.94517 -0.71815 -0.70403 -0.64261 -0.59648 -0.55319 -0.52733 -0.51572 -0.42775 -0.42353 -0.39940 -0.38523 -0.37239 -0.36162 -0.35236 -0.33132 -0.32448 -0.30753 -0.30363 -0.29808 -0.28841 -0.28624 -0.24826 -0.20171 0.03975 0.05200 0.08043 0.09785 0.11075 0.11658 0.11933 0.12855 0.13591 0.14784 0.15699 0.16335 0.17145 0.17456 0.17909 0.18836 0.19423 0.20420 0.21510 0.21976 0.24461 0.26438 0.26886 0.27777 0.28934 0.29685 0.30387 0.30877 0.32524 0.34017 0.35053 0.35300 0.37057 0.39811 0.40840 0.42350 0.44619 0.46488 0.47347 0.49180 0.51992 0.56045 0.62415 0.66410 0.79870 0.80744 0.84435 0.86547 0.87948 0.93536 0.95666 0.98155 0.99529 1.00674 1.03907 1.05769 1.07351 1.08529 1.09810 1.11186 1.12110 1.15861 1.17150 1.23847 1.32552 1.36338 1.42646 1.67271 22.40909 22.51338 22.56760 22.61885 22.65094 22.65380 22.66879 41.52082 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 O C C C C C C C H H H H H H H H H H H H H H -0.308016 -0.081923 -0.058902 -0.398978 -0.408003 -0.350213 -0.678347 -0.686615 0.217470 0.215817 0.204644 0.207342 0.213098 0.216022 0.196632 0.205050 0.217665 0.211953 0.222120 0.211789 0.213465 0.217930 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 O C C C C C C C -0.308016 0.135547 0.156915 0.013008 0.021117 0.051469 -0.026609 -0.043431 0.00000 -2.37957811e-01 1.02692405e+00 -6.34116500e-02 9.20442685e+01 1.39540032e+00 7.39436966e+01 2.77647899e+00 6.66533712e-01 6.67018123e+01 -0.0011 -0.0010 0.0002 5.4523 11.8546 20.8945 57.0229 79.8311 100.4268 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 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 56.8628 79.7978 100.3844 103.8351 197.2109 220.8025 233.8103 290.7759 326.1744 385.2690 441.4143 488.5712 732.8710 736.3011 766.0789 818.8760 867.6347 893.7394 902.1341 985.3797 1008.4454 1038.4901 1048.8365 1073.3176 1100.6356 1128.4458 1139.9492 1164.9564 1221.3998 1227.5558 1250.3803 1274.2609 1290.4093 1312.1841 1335.6947 1349.3981 1391.4440 1391.7740 1447.2395 1467.3464 1472.4346 1475.1517 1478.4531 1479.0997 1487.1496 1487.2909 2969.4573 2975.1463 2979.0167 2983.5044 2991.9819 3012.2952 3038.9120 3041.1608 3057.7481 3065.4046 3072.8128 3075.1283 3078.6084 3081.6876 2.4920 1.8208 2.2033 2.8398 1.3060 2.3350 1.1292 1.9004 2.7410 3.7946 5.6340 2.6819 1.9052 1.9618 1.5630 1.5535 1.9061 1.7318 1.4989 2.0393 1.1564 1.6819 2.3075 1.9455 1.9101 1.7839 2.0479 2.1003 1.3649 1.2965 1.2363 1.2707 1.1349 1.3259 1.3408 1.5524 1.2124 1.2131 2.9298 1.0776 1.0705 1.0596 1.0433 1.0417 1.0831 1.0886 1.0580 1.0372 1.0356 1.0600 1.0608 1.0995 1.0978 1.0986 1.0948 1.0924 1.1005 1.0994 1.0993 1.0995 0.0047 0.0068 0.0131 0.0180 0.0299 0.0671 0.0364 0.0947 0.1718 0.3318 0.6468 0.3772 0.6029 0.6266 0.5404 0.6138 0.8454 0.8150 0.7188 1.1667 0.6929 1.0687 1.4956 1.3205 1.3633 1.3384 1.5679 1.6794 1.1997 1.1511 1.1388 1.2156 1.1135 1.3451 1.4094 1.6654 1.3830 1.3844 3.6155 1.3671 1.3674 1.3585 1.3436 1.3428 1.4113 1.4187 5.4966 5.4090 5.4147 5.5592 5.5951 5.8783 5.9730 5.9865 6.0309 6.0481 6.1220 6.1256 6.1385 6.1521 0.1411 0.1272 0.6564 2.3183 0.1314 2.0915 0.0490 0.1496 0.8468 3.4481 14.4676 4.6717 5.4617 1.0035 21.7780 20.1790 15.1197 4.7493 9.9203 13.3125 5.5387 4.6419 5.2377 4.7957 5.0136 0.4812 1.7143 1.1714 1.0202 0.5149 0.2293 0.8744 0.4490 4.6062 2.6636 1.9999 11.4768 9.1417 7.6467 1.9956 6.6029 4.6427 13.9581 11.7234 14.0212 17.4897 22.1418 29.2800 30.1580 50.7447 26.3998 3.8136 4.2364 13.0268 3.7375 13.2248 68.0463 46.9513 126.2276 47.8422 8 6 6 6 6 6 6 6 1 1 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