Gaussian 09 GINC-KIMIK2080 CBGUSER 000061665 EM64L-G09RevD.01 3-Jun-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 136.1064 0 1 AuxInfo=1/0/N:11,10,9,6,8,4,3,7,5,2,1/CRV:1.3,2.3,5.3,8.3/rA:27OCCCCCC3C3CC3C3HHHHHHHHHHHHHHHH/rB:s1;s2;s3;s1s4;s2;s5;s2;s7;s7;s8;s3;s3;s4;s4;s5;s6;s6;s6;s8;s9;s9;s9;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20184.inp" -scrdir="/scratch/" chk=000061665.chk nprocshared=4 mem=3GB #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 000061665 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 12 12 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 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 R27 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 8 8 9 9 9 10 10 11 11 2 5 3 6 8 4 12 13 5 14 15 7 16 17 18 19 9 10 11 20 21 22 23 24 25 26 27 1.443 1.4381 1.5293 1.5298 1.4966 1.5106 1.0947 1.098 1.5191 1.0944 1.0966 1.4888 1.0976 1.0967 1.095 1.0956 1.5 1.3413 1.3372 1.0875 1.094 1.0947 1.0958 1.0849 1.085 1.0854 1.0834 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 6 2 2 2 4 4 12 3 3 3 5 5 14 1 1 1 4 4 7 2 2 2 17 17 18 5 5 9 2 2 11 7 7 7 21 21 22 7 7 24 8 8 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 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 5 3 6 8 6 8 8 4 12 13 12 13 13 5 14 15 14 15 15 4 7 16 7 16 16 17 18 19 18 19 19 9 10 10 11 20 20 21 22 23 22 23 23 24 25 25 26 27 27 109.2382 106.0414 107.6512 108.7552 112.2697 111.9337 109.9685 102.6688 113.5738 111.2115 112.8882 108.925 107.5185 101.7067 112.9032 109.83 112.6753 112.0022 107.7116 106.2422 109.7624 106.4131 113.4727 109.82 110.7961 110.9543 111.4878 111.6705 106.1456 108.3292 108.0267 116.1681 121.9124 121.9195 124.034 117.5646 118.4011 110.8689 111.1552 111.6121 108.9389 107.0258 107.0629 121.4332 121.2059 117.3608 119.6818 123.4151 116.9031 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 5 5 5 2 2 2 1 1 1 6 6 6 8 8 8 1 1 1 3 3 3 8 8 8 1 1 3 3 6 6 2 2 2 12 12 12 13 13 13 3 3 3 14 14 14 15 15 15 1 1 4 4 16 16 5 5 5 10 10 10 5 5 9 9 2 2 20 20 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 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 8 8 8 8 2 2 2 5 5 5 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 11 11 11 11 3 6 8 4 7 16 4 12 13 4 12 13 4 12 13 17 18 19 17 18 19 17 18 19 11 20 11 20 11 20 5 14 15 5 14 15 5 14 15 1 7 16 1 7 16 1 7 16 9 10 9 10 9 10 21 22 23 21 22 23 24 25 24 25 26 27 26 27 7.6399 -112.7109 128.1769 16.129 139.1879 -100.8702 -28.2151 -150.425 88.1329 89.0871 -33.1228 -154.5649 -146.6683 91.1219 -30.3203 -58.2834 59.8008 -179.249 -174.6214 -56.5372 64.413 60.0506 178.1349 -60.9149 3.1678 -177.0461 119.997 -60.2168 -114.4833 65.3029 36.6386 157.6318 -82.1409 159.3115 -79.6954 40.532 -81.3375 39.6557 159.883 -33.2197 -153.9139 81.4784 -154.3717 84.9342 -39.6735 83.9983 -36.6959 -161.3036 -32.583 147.3976 86.1045 -93.9149 -149.8165 30.1641 -57.3646 63.9662 -176.5798 122.6548 -116.0144 3.4396 -179.9636 0.1299 0.0158 -179.8906 179.9016 0.0109 0.1171 -179.7736 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 154 162 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= 4851 NPrTT= 24150 LenC2= 4700 LenP2D= 16543. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 1.67D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 154 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00111 0.00272 0.00394 0.00634 0.00820 0.00850 0.01499 0.01715 0.02876 0.02915 0.02937 0.03102 0.03156 0.03424 0.04591 0.04896 0.05062 0.05457 0.05551 0.05724 0.05859 0.06320 0.06812 0.07064 0.07130 0.07352 0.07952 0.08712 0.09278 0.10042 0.13627 0.14939 0.15562 0.15924 0.15982 0.15999 0.16000 0.16002 0.16005 0.16021 0.16069 0.16124 0.16254 0.18803 0.21751 0.22562 0.24894 0.25112 0.27045 0.29172 0.29820 0.30315 0.32754 0.32908 0.33731 0.33935 0.34001 0.34080 0.34098 0.34191 0.34222 0.34264 0.34279 0.34318 0.34356 0.34823 0.35118 0.35338 0.35404 0.35497 0.36118 0.36344 0.37054 0.57154 0.59103 RFO step: Lambda=-3.72016938D-08. 1 2 3 0.00249406 0.00000356 0.00000000 0.00000196 0.00000074 0.00000074 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 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 D61 D62 D63 D64 D65 D66 D67 D68 2.82827 2.81889 2.95973 2.92404 2.87512 2.92106 2.08559 2.08860 2.92913 2.08416 2.08777 2.87468 2.09928 2.08473 2.08803 2.08975 2.86523 2.56835 2.55916 2.08162 2.09293 2.08754 2.08431 2.07105 2.07308 2.07095 2.06914 1.91660 1.83215 1.87131 1.91824 1.95800 1.95202 1.92785 1.81015 1.95081 1.91626 1.97340 1.92178 1.89057 1.78412 1.97158 1.93417 1.95241 1.92952 1.89118 1.81949 1.90840 1.89271 2.02667 1.90459 1.90681 1.91169 1.93033 1.93902 1.89303 1.89231 1.89646 2.04728 2.09285 2.14306 2.18541 1.99908 2.09868 1.94972 1.91601 1.94201 1.86687 1.88459 1.90247 2.12424 2.12264 2.03630 2.11951 2.09844 2.06521 0.02169 -2.06360 2.12358 0.38809 2.56605 -1.63945 -0.42329 -2.55476 1.62997 1.60309 -0.52839 -2.62684 -2.50267 1.64904 -0.44941 -0.93109 1.15444 -3.02117 -2.93369 -0.84816 1.25942 1.15878 -3.03887 -0.93130 0.01988 -3.12797 2.04764 -1.10022 -2.04146 1.09387 0.64908 2.75000 -1.40726 2.76546 -1.41681 0.70913 -1.40033 0.70058 2.82651 -0.63928 -2.73961 1.37995 -2.75349 1.42937 -0.73426 1.42038 -0.67995 -2.84358 -0.89386 2.24918 1.15793 -1.98222 -2.96278 0.18026 -1.09143 0.97651 3.08403 2.04868 -2.16657 -0.05906 3.10770 -0.03575 -0.03237 3.10737 -3.14022 0.00758 0.00796 -3.12742 0.00006 -0.00005 -0.00001 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00002 -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 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00028 -0.00030 0.00011 -0.00021 0.00003 -0.00008 0.00003 -0.00001 0.00005 -0.00001 0.00004 -0.00006 0.00002 0.00001 0.00003 -0.00001 0.00002 0.00002 0.00004 -0.00001 -0.00006 -0.00004 0.00005 -0.00001 0.00000 -0.00002 -0.00001 -0.00015 0.00006 -0.00052 0.00006 0.00021 -0.00012 0.00027 0.00018 -0.00017 0.00009 0.00000 0.00010 -0.00018 -0.00004 0.00002 0.00003 0.00004 0.00002 -0.00006 -0.00011 -0.00002 0.00022 0.00004 -0.00008 -0.00004 -0.00019 0.00005 0.00021 -0.00008 -0.00003 0.00004 -0.00001 0.00007 -0.00006 -0.00005 0.00004 0.00000 0.00003 0.00008 0.00000 0.00018 -0.00021 -0.00007 0.00002 -0.00002 -0.00001 -0.00002 -0.00008 0.00010 -0.00231 -0.00234 -0.00238 0.00199 0.00196 0.00203 0.00169 0.00167 0.00195 0.00122 0.00120 0.00147 0.00164 0.00162 0.00190 0.00049 0.00030 0.00052 0.00061 0.00042 0.00064 0.00041 0.00022 0.00044 0.00070 0.00082 0.00075 0.00086 0.00114 0.00125 -0.00054 -0.00051 -0.00055 -0.00064 -0.00061 -0.00065 -0.00079 -0.00076 -0.00081 -0.00087 -0.00079 -0.00071 -0.00089 -0.00080 -0.00072 -0.00085 -0.00077 -0.00069 0.00007 0.00018 -0.00006 0.00005 -0.00016 -0.00005 -0.00180 -0.00151 -0.00154 -0.00192 -0.00163 -0.00166 -0.00014 -0.00029 -0.00002 -0.00017 0.00012 0.00006 0.00000 -0.00006 0.00016 -0.00009 0.00003 -0.00002 -0.00002 0.00003 0.00000 0.00001 -0.00005 0.00002 -0.00003 -0.00001 0.00004 0.00001 -0.00002 0.00000 0.00001 -0.00003 -0.00002 0.00001 0.00005 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 -0.00006 0.00000 -0.00003 0.00001 0.00006 -0.00008 0.00003 0.00009 -0.00006 0.00004 -0.00004 -0.00004 0.00001 -0.00002 0.00000 0.00002 0.00002 -0.00009 0.00006 -0.00011 -0.00001 0.00019 -0.00006 -0.00008 0.00007 0.00009 -0.00011 0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 -0.00002 0.00003 0.00000 0.00000 -0.00007 -0.00001 -0.00007 0.00010 0.00005 -0.00002 0.00001 0.00002 0.00000 0.00000 0.00000 -0.00127 -0.00133 -0.00135 0.00114 0.00100 0.00120 0.00090 0.00092 0.00091 0.00090 0.00092 0.00092 0.00093 0.00095 0.00094 0.00006 0.00008 0.00000 0.00004 0.00006 -0.00002 0.00008 0.00009 0.00001 0.00037 0.00039 0.00034 0.00035 0.00038 0.00039 -0.00022 -0.00021 -0.00011 -0.00025 -0.00024 -0.00014 -0.00029 -0.00028 -0.00018 -0.00053 -0.00041 -0.00040 -0.00053 -0.00041 -0.00040 -0.00055 -0.00043 -0.00042 0.00010 -0.00002 -0.00009 -0.00020 -0.00018 -0.00029 0.00041 0.00029 0.00030 0.00053 0.00040 0.00041 0.00033 0.00035 0.00021 0.00023 0.00000 0.00001 -0.00001 0.00000 0.00044 -0.00040 0.00014 -0.00023 0.00001 -0.00005 0.00003 -0.00001 0.00000 0.00002 0.00001 -0.00007 0.00007 0.00002 0.00001 0.00000 0.00002 -0.00001 0.00002 0.00001 -0.00001 -0.00003 0.00003 -0.00001 0.00000 -0.00001 0.00000 -0.00022 0.00006 -0.00054 0.00007 0.00028 -0.00020 0.00029 0.00026 -0.00023 0.00013 -0.00004 0.00006 -0.00016 -0.00007 0.00002 0.00005 0.00006 -0.00007 0.00000 -0.00022 -0.00003 0.00041 -0.00002 -0.00016 0.00004 -0.00009 -0.00007 0.00022 -0.00005 -0.00004 0.00003 -0.00002 0.00006 -0.00004 -0.00007 0.00007 0.00000 0.00003 0.00001 -0.00001 0.00011 -0.00012 -0.00002 0.00000 -0.00001 0.00001 -0.00002 -0.00009 0.00010 -0.00357 -0.00366 -0.00373 0.00312 0.00296 0.00323 0.00258 0.00259 0.00286 0.00212 0.00212 0.00239 0.00256 0.00257 0.00284 0.00056 0.00039 0.00052 0.00065 0.00048 0.00062 0.00048 0.00032 0.00045 0.00108 0.00120 0.00109 0.00121 0.00152 0.00164 -0.00076 -0.00072 -0.00067 -0.00089 -0.00085 -0.00080 -0.00109 -0.00105 -0.00099 -0.00140 -0.00120 -0.00111 -0.00141 -0.00121 -0.00112 -0.00140 -0.00120 -0.00111 0.00016 0.00017 -0.00015 -0.00015 -0.00034 -0.00034 -0.00138 -0.00122 -0.00125 -0.00139 -0.00123 -0.00125 0.00019 0.00006 0.00019 0.00007 0.00012 0.00007 -0.00001 -0.00006 2.82871 2.81849 2.95987 2.92381 2.87513 2.92101 2.08562 2.08859 2.92914 2.08418 2.08779 2.87462 2.09934 2.08475 2.08804 2.08975 2.86525 2.56835 2.55918 2.08163 2.09292 2.08751 2.08434 2.07104 2.07309 2.07094 2.06914 1.91638 1.83221 1.87077 1.91832 1.95827 1.95182 1.92814 1.81041 1.95058 1.91640 1.97336 1.92184 1.89041 1.78405 1.97160 1.93423 1.95247 1.92945 1.89118 1.81927 1.90837 1.89312 2.02665 1.90444 1.90685 1.91159 1.93026 1.93924 1.89297 1.89227 1.89649 2.04726 2.09291 2.14302 2.18534 1.99915 2.09867 1.94975 1.91602 1.94200 1.86697 1.88447 1.90245 2.12424 2.12263 2.03631 2.11950 2.09836 2.06532 0.01812 -2.06727 2.11984 0.39121 2.56901 -1.63623 -0.42070 -2.55217 1.63282 1.60521 -0.52626 -2.62445 -2.50011 1.65161 -0.44658 -0.93053 1.15483 -3.02064 -2.93304 -0.84767 1.26004 1.15926 -3.03856 -0.93085 0.02096 -3.12677 2.04872 -1.09901 -2.03994 1.09552 0.64832 2.74928 -1.40792 2.76457 -1.41766 0.70833 -1.40142 0.69954 2.82552 -0.64068 -2.74081 1.37884 -2.75490 1.42816 -0.73538 1.41897 -0.68115 -2.84469 -0.89370 2.24935 1.15778 -1.98237 -2.96312 0.17993 -1.09281 0.97529 3.08278 2.04729 -2.16780 -0.06031 3.10789 -0.03569 -0.03217 3.10743 -3.14010 0.00765 0.00795 -3.12748 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000064 0.000010 0.008862 0.002494 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.374600e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 8 8 9 9 9 10 10 11 11 2 5 3 6 8 4 12 13 5 14 15 7 16 17 18 19 9 10 11 20 21 22 23 24 25 26 27 1.4967 1.4917 1.5662 1.5473 1.5214 1.5458 1.1036 1.1052 1.55 1.1029 1.1048 1.5212 1.1109 1.1032 1.1049 1.1059 1.5162 1.3591 1.3542 1.1015 1.1075 1.1047 1.103 1.096 1.097 1.0959 1.0949 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 6 2 2 2 4 4 12 3 3 3 5 5 14 1 1 1 4 4 7 2 2 2 17 17 18 5 5 9 2 2 11 7 7 7 21 21 22 7 7 24 8 8 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 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 5 3 6 8 6 8 8 4 12 13 12 13 13 5 14 15 14 15 15 4 7 16 7 16 16 17 18 19 18 19 19 9 10 10 11 20 20 21 22 23 22 23 23 24 25 25 26 27 27 109.813 104.9744 107.2181 109.9073 112.185 111.8425 110.4576 103.7138 111.7731 109.7937 113.0672 110.1098 108.3218 102.2226 112.9633 110.82 111.8648 110.5532 108.3567 104.249 109.3433 108.4441 116.1196 109.1251 109.2523 109.5317 110.5996 111.0976 108.4625 108.4216 108.6594 117.3005 119.9114 122.7881 125.2148 114.539 120.2452 111.7108 109.7794 111.2687 106.9635 107.9789 109.0037 121.7098 121.6184 116.6717 121.4391 120.2319 118.328 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 5 5 5 2 2 2 1 1 1 6 6 6 8 8 8 1 1 1 3 3 3 8 8 8 1 1 3 3 6 6 2 2 2 12 12 12 13 13 13 3 3 3 14 14 14 15 15 15 1 1 4 4 16 16 5 5 5 10 10 10 5 5 9 9 2 2 20 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 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 8 8 8 2 2 2 5 5 5 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 11 11 11 3 6 8 4 7 16 4 12 13 4 12 13 4 12 13 17 18 19 17 18 19 17 18 19 11 20 11 20 11 20 5 14 15 5 14 15 5 14 15 1 7 16 1 7 16 1 7 16 9 10 9 10 9 10 21 22 23 21 22 23 24 25 24 25 26 27 26 1.2428 -118.2358 121.672 22.236 147.0241 -93.9336 -24.2526 -146.3772 93.3902 91.8502 -30.2744 -150.507 -143.3923 94.4831 -25.7495 -53.3475 66.1448 -173.1002 -168.088 -48.5957 72.1593 66.3932 -174.1145 -53.3595 1.1391 -179.2195 117.3209 -63.0377 -116.967 62.6744 37.1895 157.5632 -80.63 158.4494 -81.177 40.6299 -80.2332 40.1405 161.9473 -36.6282 -156.968 79.0652 -157.7633 81.8969 -42.07 81.3815 -38.9583 -162.9252 -51.2143 128.8685 66.3443 -113.5729 -169.7546 10.3282 -62.5342 55.9499 176.7017 117.3805 -124.1354 -3.3837 178.058 -2.0485 -1.8545 178.039 -179.9214 0.4341 0.4562 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 136.1064 AuxInfo=1/0/N:11,10,9,6,8,4,3,7,5,2,1/CRV:1.3,2.3,5.3,8.3/rA:27OCCCCCC3C3CC3C3HHHHHHHHHHHHHHHH/rB:s1;s2;s3;s1s4;s2;s5;s2;s7;s7;s8;s3;s3;s4;s4;s5;s6;s6;s6;s8;s9;s9;s9;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.442956 0.000000 2.374959 1.529294 0.000000 2.365968 2.373576 1.510575 0.000000 1.438080 2.348970 2.349620 1.519102 0.000000 2.400249 1.529825 2.540144 3.172554 3.341368 0.000000 2.394265 3.542633 3.678434 2.515141 1.488816 4.118113 0.000000 2.389657 1.496559 2.507634 3.656855 3.461292 2.478666 4.732555 0.000000 2.743190 3.784723 4.285805 3.330367 2.536993 3.805101 1.500007 5.028965 0.000000 3.595602 4.757321 4.675018 3.363147 2.475226 5.439073 1.341259 5.866387 2.485254 0.000000 2.722062 2.503604 3.569812 4.472060 3.851260 3.503546 5.000580 1.337235 5.345853 6.020054 0.000000 3.308685 2.208226 1.094727 2.183255 3.327893 2.667993 4.517569 3.061011 4.953942 5.518790 4.297049 0.000000 2.878421 2.181586 1.097967 2.136167 2.748860 3.456995 4.199614 2.588387 5.049074 5.017177 3.454347 1.768497 0.000000 3.306196 3.344563 2.183195 1.094413 2.187977 4.225747 3.010376 4.466605 4.070221 3.456889 5.224706 2.692591 2.395579 0.000000 2.843485 2.790844 2.146666 1.096581 2.181360 3.040447 2.652787 4.235276 3.044580 3.561331 5.154291 2.414181 3.027630 1.769305 0.000000 2.040821 2.906974 2.762565 2.154819 1.097648 4.171733 2.140519 3.645098 3.421327 2.650364 3.786784 3.820554 2.719098 2.414879 3.064094 0.000000 2.650752 2.177876 3.492253 4.031186 3.847326 1.096704 4.431626 2.740270 3.870147 5.769996 3.439519 3.736682 4.313136 5.116031 3.909351 4.647669 0.000000 2.670012 2.183242 2.784469 2.930827 3.246954 1.094976 3.714505 3.441611 3.222403 5.004882 4.424181 2.836795 3.845335 3.964668 2.442848 4.245292 1.752028 0.000000 3.369403 2.185955 2.848633 3.773646 4.231547 1.095554 5.112836 2.757362 4.838751 6.407433 3.942558 2.577270 3.688431 4.725866 3.609581 4.993263 1.777268 1.772475 0.000000 3.390762 2.220044 2.862419 4.248926 4.354174 2.863593 5.673958 1.087499 5.945558 6.811084 2.086683 3.065495 2.850454 4.980299 4.767659 4.536647 3.214573 3.877730 2.707256 0.000000 2.918593 3.566396 3.970253 3.098284 2.800160 3.256992 2.148515 4.943771 1.094032 3.217336 5.510905 4.423665 4.893392 3.915555 2.499085 3.846875 3.457598 2.444097 4.184491 5.725599 0.000000 2.532149 3.654117 4.516512 3.868626 2.853272 3.624958 2.152561 4.677200 1.094672 3.184309 4.809828 5.239295 5.239075 4.730496 3.727867 3.642214 3.399915 3.281319 4.704435 5.640227 1.781180 0.000000 3.811858 4.879457 5.316338 4.232941 3.477863 4.819747 2.159063 6.115242 1.095779 2.616304 6.372893 5.948314 6.067273 4.832558 3.854143 4.257288 4.820852 4.144794 5.828682 7.038195 1.760588 1.761524 0.000000 4.459451 5.659973 5.656001 4.306783 3.471547 6.169274 2.119816 6.802919 2.722395 1.084878 6.923369 6.445790 6.068687 4.403762 4.317666 3.716230 6.407757 5.628242 7.162536 7.765536 3.503865 3.443574 2.390646 0.000000 3.985664 5.056301 4.751198 3.481352 2.711308 5.965416 2.117590 6.042599 3.480870 1.084999 6.152934 5.627148 4.868278 3.284194 3.915147 2.480225 6.393439 5.634348 6.870897 6.947722 4.137500 4.114385 3.699732 1.853684 0.000000 3.807096 3.481830 4.440981 5.463280 4.897924 4.377032 6.062425 2.098535 6.412599 7.037112 1.085431 5.065605 4.180588 6.154299 6.172225 4.732524 4.249322 5.369176 4.642001 2.392020 6.579542 5.828307 7.426592 7.943351 7.109311 0.000000 2.412445 2.791757 3.900571 4.456685 3.495218 3.815572 4.438822 2.134879 4.803296 5.368528 1.083424 4.787697 3.842502 5.202212 5.145859 3.359533 3.638150 4.572939 4.491674 3.077527 5.166991 4.192441 5.756122 6.209773 5.532993 1.848295 0.000000 1.8999863 0.7386296 0.7216998 -9.89519 -9.89136 -9.87853 -9.87765 -9.87575 -9.87567 -0.95717 -0.74747 -0.73217 -0.70151 -0.66034 -0.61667 -0.60929 -0.55473 -0.53538 -0.48536 -0.47504 -0.45740 -0.42676 -0.40991 -0.39938 -0.38673 -0.37334 -0.36580 -0.35527 -0.34366 -0.34119 -0.33218 -0.32435 -0.31018 -0.30141 -0.28906 -0.28153 -0.26766 -0.22208 -0.21532 -0.19412 -0.01360 -0.01260 0.07744 0.08879 0.09906 0.10389 0.11352 0.11890 0.13011 0.13904 0.14602 0.14874 0.15220 0.15628 0.16546 0.17065 0.17602 0.18285 0.19435 0.19880 0.20671 0.21004 0.22153 0.23266 0.23612 0.24311 0.25296 0.25877 0.27026 0.27597 0.27796 0.31013 0.31582 0.32000 0.34674 0.35894 0.36134 0.36910 0.39141 0.39314 0.40640 0.41583 0.42605 0.44277 0.44329 0.45923 0.47232 0.48391 0.49930 0.51074 0.53225 0.53507 0.55885 0.59176 0.60714 0.62664 0.63508 0.64590 0.66534 0.72831 0.81497 0.86616 0.88739 0.90937 0.93404 0.94984 0.95704 0.96208 1.00730 1.03496 1.04428 1.06911 1.08462 1.11062 1.12837 1.13570 1.14767 1.17815 1.19912 1.21284 1.22684 1.24179 1.26262 1.27276 1.28741 1.37016 1.39740 1.48538 1.89251 22.38911 22.44363 22.55632 22.59792 22.62230 22.65254 22.67207 22.69625 22.72275 22.73315 41.63889 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 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-0.01562 0.05601 0.07138 0.09018 -0.06134 -0.03886 -0.06694 -0.11013 0.04312 -0.01599 -0.02650 -0.01040 -0.02926 0.05640 0.01183 0.06218 0.17543 0.04367 0.02612 0.06005 -0.08999 0.05121 0.00196 0.00412 0.00151 0.00034 -0.00066 0.01198 0.01025 -0.02017 0.00786 0.01817 0.04278 0.01012 -0.03984 0.01711 -0.04549 -0.04567 0.01489 -0.02032 0.01433 0.00098 0.01143 -0.04186 0.00599 0.04789 0.01660 0.09277 -0.05404 0.07571 0.08802 0.02801 0.03385 0.01997 -0.00256 0.02935 -0.01447 0.00755 -0.02006 -0.02645 -0.09769 0.00862 0.01308 -0.10334 -0.02789 0.03552 -0.00041 0.02664 0.02179 0.00134 -0.02076 0.00059 -0.03308 -0.05641 -0.00943 0.04988 -0.06925 0.04960 -0.05290 0.03048 -0.04185 -0.09925 0.00095 0.00557 -0.03838 -0.03867 0.00551 0.24856 -0.04458 -0.02468 0.18992 -0.19818 -0.11236 -0.03533 0.23373 0.07807 0.03443 -0.02388 0.21897 -0.10362 0.20261 -0.36233 0.46703 -0.40239 -0.31353 -0.57135 -0.12879 0.95200 -0.06187 0.17400 -0.39433 -0.13868 0.27919 0.02511 0.01629 0.01775 -0.00300 -0.00132 0.00206 -0.00306 -0.00217 -0.00665 -0.00453 -0.00255 0.00203 -0.00012 0.00216 0.00007 -0.00024 -0.00013 0.00056 -0.00103 0.00081 0.00073 0.00021 -0.00016 -0.00639 0.00361 0.00200 0.00187 0.01822 -0.00105 -0.00805 0.02037 0.03279 0.03269 -0.01903 -0.00709 -0.03087 -0.04562 0.00833 -0.00805 -0.01548 -0.00622 -0.00977 0.03204 0.00922 0.03613 0.10765 0.02778 0.00796 0.04311 -0.06567 0.00366 0.01001 0.00973 -0.03372 -0.01343 -0.00850 0.08674 0.11300 -0.19032 0.04423 0.13973 0.26890 0.09128 -0.28465 0.02877 -0.38561 -0.33588 0.08620 -0.20060 0.10165 0.03389 0.20604 -0.18179 0.24591 0.28981 0.20423 0.97235 -0.53518 1.08331 1.10252 0.50041 0.41528 0.25577 0.09096 0.10526 -0.38681 0.14058 -0.09558 -0.51566 -1.09157 0.12876 -0.03245 -1.51985 -0.16126 0.31009 0.16291 0.50734 0.73548 0.01320 0.09382 0.69775 -0.77060 0.00529 1.22099 0.25679 0.97905 1.45568 -0.95234 -1.32859 1.02831 -0.96913 0.66971 -0.19554 0.05138 0.10299 -0.20139 -0.67358 -0.05266 0.01958 -0.74928 0.12407 0.15964 -0.00927 -0.51082 0.02159 -0.04577 0.29450 -0.46040 0.17041 -0.47456 0.56938 -0.96750 1.06359 0.89585 1.37914 0.36433 -2.14941 0.21920 -0.22169 1.91793 1.35910 -1.21806 0.15267 -0.03480 -0.04329 -0.05211 -0.05365 -0.02176 0.03584 0.02192 0.03706 0.07701 0.02092 0.00814 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13229 0.85936 0.93541 0.94232 1.00442 1.16130 1.28262 0.21408 0.37193 0.40436 1.17441 0.81389 0.75232 0.45358 0.81520 0.82522 0.90605 -0.07008 -0.01310 -0.01509 1.17423 0.81414 0.72658 0.63164 0.87733 0.89926 0.91996 0.09337 0.19915 0.19480 1.17423 0.81415 0.72924 0.60385 0.87673 0.88032 0.93886 0.09949 0.10544 0.32013 1.17435 0.81393 0.74476 0.60557 0.82389 0.86824 0.90362 0.04731 0.08501 0.11853 1.17423 0.81422 0.72916 0.68401 0.92669 0.93091 0.86922 0.22672 0.25401 0.13591 1.17445 0.81397 0.76781 0.29944 0.91802 0.75273 0.90124 -0.12178 0.15955 -0.23244 1.17444 0.81401 0.76265 0.43482 0.90429 0.92681 0.77291 0.08941 0.05917 0.22007 1.17417 0.81427 0.72525 0.72435 0.94029 0.92983 0.87674 0.23579 0.23897 0.15154 1.17436 0.81420 0.74586 0.62039 0.93305 0.78637 0.93047 0.19618 0.30228 0.28223 1.17442 0.81424 0.75525 0.58119 0.94089 0.92015 0.76671 0.23405 0.13384 0.25566 0.51711 0.24652 0.51662 0.23970 0.51653 0.23330 0.51815 0.24485 0.52275 0.24086 0.51133 0.24518 0.51629 0.26239 0.51440 0.27529 0.52083 0.24957 0.51499 0.27193 0.50878 0.23364 0.51453 0.26409 0.51820 0.25326 0.51919 0.25611 0.51895 0.27397 0.51306 0.22937 -0.3361 2.0504 -0.1160 2.0810 -66.6447 -68.2319 -66.5962 -1.8008 0.5648 -0.0141 0.5129 -1.0743 0.5614 -1.8008 0.5648 -0.0141 -10.0326 -1.7564 -8.9320 -6.9994 -2.2848 -1.4576 5.6739 0.2449 -2.5977 -4.2160 -1594.6984 -476.7783 -457.4551 -21.0952 22.8305 11.6131 0.0956 -15.1717 -9.7963 -363.2981 -352.5563 -154.4884 3.8553 8.5416 2.1902 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 0 136.1064 AuxInfo=1/0/N:11,10,9,6,8,4,3,7,5,2,1/CRV:1.3,2.3,5.3,8.3/rA:27OCCCCCC3C3CC3C3HHHHHHHHHHHHHHHH/rB:s1;s2;s3;s1s4;s2;s5;s2;s7;s7;s8;s3;s3;s4;s4;s5;s6;s6;s6;s8;s9;s9;s9;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.496657 0.000000 2.429898 1.566222 0.000000 2.401241 2.447513 1.545758 0.000000 1.491691 2.445112 2.409662 1.550031 0.000000 2.450561 1.547337 2.584085 3.283584 3.488497 0.000000 2.458144 3.701087 3.799073 2.606308 1.521216 4.375032 0.000000 2.470925 1.521446 2.557541 3.727992 3.532156 2.520851 4.852584 0.000000 2.961177 4.055945 4.371930 3.263720 2.593987 4.175535 1.516212 5.365284 0.000000 3.564045 4.861237 4.841730 3.596991 2.494645 5.686865 1.359114 5.843286 2.525464 0.000000 2.828127 2.554415 3.624621 4.537037 3.908425 3.586693 5.085990 1.354249 5.741165 5.868548 0.000000 3.345042 2.225634 1.103648 2.223565 3.392132 2.668304 4.653293 3.119480 5.000976 5.753525 4.364230 0.000000 2.960684 2.201589 1.105239 2.187626 2.814034 3.478887 4.306168 2.590964 5.150175 5.133768 3.462384 1.790667 0.000000 3.361076 3.422398 2.221702 1.102890 2.211848 4.337891 3.072221 4.534169 3.924619 3.724590 5.279207 2.747116 2.459252 0.000000 2.832937 2.864415 2.196348 1.104803 2.196727 3.167842 2.745529 4.324857 2.874900 3.873288 5.235637 2.475246 3.091395 1.790093 0.000000 2.123150 2.970079 2.793835 2.182883 1.110889 4.283685 2.159303 3.662343 3.516775 2.576283 3.785174 3.863184 2.753243 2.441041 3.089683 0.000000 2.629808 2.180064 3.524622 4.083079 3.919893 1.103190 4.591822 2.813956 4.237803 5.871207 3.554425 3.748043 4.335908 5.175655 3.957739 4.704605 0.000000 2.752760 2.195043 2.752666 3.009343 3.431152 1.104939 4.067257 3.482141 3.619252 5.422002 4.535037 2.707081 3.814674 4.038298 2.535931 4.397509 1.791638 0.000000 3.426547 2.202048 2.947245 3.960020 4.407136 1.105851 5.408966 2.734481 5.231513 6.710817 3.940337 2.670825 3.725928 4.916485 3.855689 5.110973 1.791917 1.796014 0.000000 3.463698 2.218172 2.891137 4.308386 4.424541 2.849785 5.800392 1.101547 6.252262 6.825797 2.133122 3.100457 2.835018 5.038736 4.849213 4.557554 3.269619 3.834723 2.613114 0.000000 3.357490 4.104164 4.172263 3.018774 2.913150 4.018144 2.183555 5.556977 1.107533 3.245219 6.167502 4.586228 5.067407 3.640386 2.294501 3.936427 4.274849 3.223349 4.967109 6.307539 0.000000 2.604331 3.675038 4.370519 3.606764 2.833858 3.584606 2.157036 4.878753 1.104679 3.258085 5.206590 4.985273 5.195235 4.473355 3.257358 3.785729 3.406329 3.169974 4.666276 5.772440 1.777884 0.000000 3.960622 5.135878 5.452833 4.264794 3.534275 5.213058 2.174556 6.397507 1.102970 2.655563 6.667049 6.080451 6.194323 4.792989 3.852369 4.321203 5.172578 4.627155 6.270510 7.315592 1.788097 1.797323 0.000000 4.473609 5.811211 5.839887 4.526475 3.510204 6.484249 2.148057 6.836172 2.777644 1.095955 6.833753 6.698553 6.196685 4.629522 4.624047 3.671241 6.584707 6.122691 7.538423 7.832774 3.516147 3.578492 2.446715 0.000000 3.872117 5.085884 4.937004 3.815886 2.720399 6.146406 2.148020 5.872115 3.531194 1.097028 5.778189 5.915935 4.988805 3.746693 4.349477 2.330211 6.393995 6.013812 7.111122 6.837192 4.190305 4.176765 3.749950 1.866535 0.000000 3.923327 3.549888 4.515459 5.541002 4.958592 4.475740 6.142695 2.140839 6.824855 6.850823 1.095898 5.161388 4.201473 6.216942 6.272909 4.725079 4.395819 5.488693 4.646732 2.480779 7.262227 6.265075 7.731535 7.814059 6.674052 0.000000 2.457696 2.798700 3.906775 4.459620 3.485409 3.869226 4.444296 2.127463 5.158026 5.099977 1.094944 4.805342 3.824403 5.199693 5.152933 3.311442 3.703778 4.676049 4.475479 3.107153 5.751066 4.637955 5.984753 6.008833 5.016207 1.881140 0.000000 1.7962464 0.7128544 0.6699808 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 141 141 141 141 141 MxSgAt= 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 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= 4851 NPrTT= 24150 LenC2= 4688 LenP2D= 16388. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 1.77D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 141 141 141 141 141 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -464.914844300493 -465.012981751858 -0.098137451366 -465.183803996248 -0.170822244390 -465.185055670290 -0.001251674041 -465.189294588786 -0.004238918496 -465.189423734857 -0.000129146071 -465.189438183568 -0.000014448712 -465.189440153932 -0.000001970364 -465.189679606634 -0.000239452701 -465.189679909213 -0.000000302580 -465.189679856344 0.000000052869 -465.189679943019 -0.000000086674 -465.189679946511 -0.000000003492 -465.189679946626 -0.000000000116 -465.189679946656 -0.000000000030 -465.189679946662 -0.000000000007 -465.189679947 16 4.635386839531e+02 -2.382957482570e+03 8.039083822200e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089613. IVT= 80800 IEndB= 80800 NGot= 402653184 MDV= 351025604 LenX= 351025604 LenY= 351004999 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.32217537e-01 8.06697339e-01 -4.56356513e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.000792041 -0.018840689 0.008494587 -0.021763643 0.002999529 0.010048504 -0.007841324 0.012518271 -0.009629061 0.007124267 0.015518711 0.000088615 0.012347873 -0.001994984 -0.013423056 -0.001335102 0.002269414 0.009643370 0.005919415 -0.008313790 0.010681555 -0.003572116 0.003456187 0.000532005 0.007363975 -0.002860289 0.004316256 0.008231512 -0.000346271 -0.007423207 -0.007112937 -0.014279365 -0.006372383 -0.003581759 0.003225162 0.003306339 -0.004481707 -0.002470289 -0.003821530 0.003473652 0.001324927 -0.003643702 0.005196158 0.000170116 0.004769230 0.004264581 0.000536652 -0.009635766 -0.002113348 -0.004969513 0.000105830 0.005787201 0.004704535 0.000208644 -0.005750238 0.003430426 0.001063053 -0.005275808 0.007469781 0.002028700 -0.006022185 0.004512437 0.005508066 -0.006798396 -0.001593520 0.001651098 0.006506139 -0.000105336 0.000106386 0.006841243 0.000026535 0.002092939 0.001184300 -0.000688302 -0.008842943 -0.006714739 -0.004069110 -0.002951693 0.007330946 -0.001631222 0.001098165 0.021763643 0.006771892 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -465.201532414113 -465.201542881354 -0.000010467241 -465.201542818259 0.000000063094 -465.201542942686 -0.000000124427 -465.201542952650 -0.000000009964 -465.201542954245 -0.000000001595 -465.201542954343 -0.000000000099 -465.201542954358 -0.000000000015 -465.201542954 8 4.627143973343e+02 -2.352410011246e+03 7.892031814299e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089613. IVT= 80800 IEndB= 80800 NGot= 402653184 MDV= 351025604 LenX= 351025604 LenY= 351004999 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.748890 -9.956755 -9.945947 -9.910252 -9.901713 -9.901300 -9.897938 -9.884953 -9.883627 -9.883236 -9.882759 -0.923597 -0.736875 -0.720745 -0.693432 -0.655469 -0.615937 -0.604418 -0.549409 -0.529832 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6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13242 0.85928 0.94312 0.95172 0.97368 1.15557 1.26628 0.23127 0.39339 0.41872 1.17453 0.81389 0.74966 0.49388 0.78454 0.81354 0.89501 -0.06272 0.00886 -0.00245 1.17431 0.81417 0.72568 0.65166 0.86127 0.88259 0.91625 0.10188 0.18075 0.20205 1.17429 0.81419 0.72730 0.62644 0.86049 0.87140 0.93181 0.10732 0.11696 0.28681 1.17448 0.81395 0.74342 0.63492 0.80344 0.84618 0.89066 0.04555 0.08777 0.11865 1.17426 0.81425 0.72827 0.69598 0.91922 0.92878 0.85931 0.22028 0.25861 0.13631 1.17450 0.81404 0.76614 0.32757 0.88268 0.76404 0.89723 -0.12151 0.14682 -0.22311 1.17449 0.81405 0.76207 0.45200 0.88831 0.90901 0.77973 0.08691 0.06709 0.20403 1.17419 0.81431 0.72313 0.73457 0.93642 0.92130 0.87333 0.24836 0.22654 0.16203 1.17442 0.81421 0.74881 0.63724 0.91648 0.78002 0.92503 0.22413 0.28834 0.25535 1.17445 0.81427 0.75424 0.59686 0.93258 0.90039 0.77594 0.22972 0.14034 0.24864 0.51354 0.26048 0.51341 0.24694 0.51298 0.24341 0.51483 0.26065 0.51742 0.27252 0.50830 0.24785 0.51149 0.26882 0.51010 0.28329 0.51496 0.26740 0.50942 0.27917 0.50453 0.23648 0.51068 0.26617 0.51349 0.26397 0.51361 0.26421 0.51323 0.27788 0.50745 0.24345 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 C C H H H H H H H H H H H H H H H H -0.325460 0.331260 -0.510614 -0.517027 -0.159013 -0.735271 0.571604 -0.137704 -0.814182 -0.764026 -0.567424 0.225978 0.239645 0.243608 0.224517 0.210062 0.243849 0.219693 0.206610 0.217636 0.211412 0.258992 0.223148 0.222540 0.222184 0.208893 0.249092 0.00000 -6.75953584e-02 8.43607012e-01 -5.34023624e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1718 2.1442 -0.1357 2.1554 -65.1647 -68.8032 -66.6368 -1.9991 0.6709 1.2065 1.7035 -1.9349 0.2314 -1.9991 0.6709 1.2065 -7.2495 2.0303 -9.4530 -5.1433 -3.7912 -1.3681 4.7601 -1.4046 -4.0834 -2.4796 -1675.3506 -509.3997 -485.4975 -21.5349 19.1169 29.7466 -27.7564 -24.4745 -38.1439 -375.1851 -369.6850 -158.9843 3.7197 4.9804 5.9549 0 -465.201543 5.9E-9 2.198E-5 1.2665276,-1.4385857,0.1720581,-1.4862956,0.4987741,0.8970217 C01 [X(C10H16O1)] -0.0675954 0.843607 -0.0534024 @ 0.000117561 0.000005103 0.000016753 -0.000086261 0.000053510 0.000025134 0.000009503 -0.000032387 -0.000007201 -0.000001158 -0.000004085 -0.000005339 -0.000050095 -0.000045901 0.000039799 0.000007974 -0.000015375 -0.000034179 -0.000015113 0.000017942 -0.000036426 0.000004920 0.000021620 0.000002999 -0.000002200 0.000003210 -0.000001638 0.000009584 -0.000007762 0.000001840 0.000004719 -0.000013265 0.000005177 -0.000004059 0.000000828 0.000007139 -0.000010617 0.000014024 0.000004299 -0.000000972 0.000003560 -0.000000867 0.000002124 0.000008406 -0.000003959 -0.000002577 0.000016027 -0.000018250 0.000007480 -0.000003885 0.000008793 0.000006262 -0.000006447 0.000003644 0.000004426 -0.000002821 0.000015836 -0.000004608 -0.000007814 0.000000551 0.000001102 -0.000005890 -0.000002884 0.000011143 -0.000005402 -0.000003904 0.000010839 0.000003988 -0.000006337 -0.000005102 -0.000000432 -0.000009447 -0.000006209 0.000002549 -0.000008943 -0.000004394 0.000001357 0.000005499 -0.000004271 -0.000000659 0.000001910 136.1064 AuxInfo=1/0/N:11,10,9,6,8,4,3,7,5,2,1/CRV:1.3,2.3,5.3,8.3/rA:27OCCCCCC3C3CC3C3HHHHHHHHHHHHHHHH/rB:s1;s2;s3;s1s4;s2;s5;s2;s7;s7;s8;s3;s3;s4;s4;s5;s6;s6;s6;s8;s9;s9;s9;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2124 CBGUSER 000061665 EM64L-G09RevD.01 3-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C10H16O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 136.1064 0 1 AuxInfo=1/0/N:11,10,9,6,8,4,3,7,5,2,1/CRV:1.3,2.3,5.3,8.3/rA:27OCCCCCC3C3CC3C3HHHHHHHHHHHHHHHH/rB:s1;s2;s3;s1s4;s2;s5;s2;s7;s7;s8;s3;s3;s4;s4;s5;s6;s6;s6;s8;s9;s9;s9;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31167.inp" -scrdir="/scratch/" chk=000061665-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 000061665 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 12 12 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 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| 0.000248 0.000080 0.092638 0.021504 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.026377e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 635.2909125997 142 328 142 42 42 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 0 136.1064 AuxInfo=1/0/N:11,10,9,6,8,4,3,7,5,2,1/CRV:1.3,2.3,5.3,8.3/rA:27OCCCCCC3C3CC3C3HHHHHHHHHHHHHHHH/rB:s1;s2;s3;s1s4;s2;s5;s2;s7;s7;s8;s3;s3;s4;s4;s5;s6;s6;s6;s8;s9;s9;s9;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.496657 0.000000 2.429898 1.566222 0.000000 2.401241 2.447513 1.545758 0.000000 1.491690 2.445112 2.409662 1.550032 0.000000 2.450561 1.547337 2.584086 3.283584 3.488498 0.000000 2.458144 3.701087 3.799073 2.606308 1.521217 4.375032 0.000000 2.470926 1.521446 2.557541 3.727992 3.532156 2.520851 4.852584 0.000000 2.961177 4.055945 4.371930 3.263721 2.593987 4.175535 1.516211 5.365284 0.000000 3.564044 4.861237 4.841730 3.596991 2.494644 5.686865 1.359113 5.843286 2.525463 0.000000 2.828127 2.554414 3.624621 4.537036 3.908425 3.586693 5.085990 1.354248 5.741165 5.868547 0.000000 3.345042 2.225634 1.103648 2.223565 3.392132 2.668304 4.653293 3.119480 5.000976 5.753524 4.364229 0.000000 2.960684 2.201589 1.105239 2.187626 2.814034 3.478886 4.306168 2.590965 5.150175 5.133768 3.462384 1.790666 0.000000 3.361077 3.422398 2.221702 1.102891 2.211849 4.337891 3.072222 4.534169 3.924620 3.724591 5.279207 2.747115 2.459252 0.000000 2.832937 2.864416 2.196348 1.104802 2.196727 3.167842 2.745529 4.324857 2.874900 3.873288 5.235636 2.475246 3.091394 1.790092 0.000000 2.123149 2.970079 2.793835 2.182884 1.110889 4.283685 2.159304 3.662343 3.516775 2.576283 3.785174 3.863184 2.753243 2.441041 3.089683 0.000000 2.629809 2.180064 3.524622 4.083079 3.919893 1.103190 4.591822 2.813955 4.237803 5.871206 3.554425 3.748043 4.335908 5.175655 3.957738 4.704605 0.000000 2.752761 2.195043 2.752666 3.009343 3.431152 1.104939 4.067257 3.482141 3.619252 5.422001 4.535036 2.707081 3.814673 4.038298 2.535931 4.397509 1.791637 0.000000 3.426547 2.202049 2.947245 3.960020 4.407136 1.105850 5.408966 2.734481 5.231513 6.710816 3.940336 2.670826 3.725928 4.916485 3.855689 5.110973 1.791917 1.796014 0.000000 3.463699 2.218172 2.891137 4.308386 4.424541 2.849785 5.800393 1.101547 6.252262 6.825797 2.133121 3.100457 2.835019 5.038736 4.849213 4.557554 3.269620 3.834723 2.613114 0.000000 3.357490 4.104165 4.172263 3.018774 2.913150 4.018144 2.183554 5.556977 1.107533 3.245218 6.167501 4.586228 5.067406 3.640386 2.294502 3.936427 4.274848 3.223349 4.967109 6.307539 0.000000 2.604331 3.675038 4.370519 3.606764 2.833858 3.584606 2.157035 4.878753 1.104679 3.258085 5.206589 4.985273 5.195235 4.473355 3.257358 3.785729 3.406329 3.169973 4.666276 5.772440 1.777883 0.000000 3.960622 5.135879 5.452834 4.264795 3.534275 5.213059 2.174556 6.397508 1.102970 2.655563 6.667049 6.080452 6.194323 4.792990 3.852370 4.321203 5.172579 4.627155 6.270510 7.315592 1.788097 1.797323 0.000000 4.473608 5.811211 5.839887 4.526476 3.510203 6.484250 2.148057 6.836173 2.777644 1.095955 6.833752 6.698553 6.196685 4.629522 4.624047 3.671241 6.584707 6.122691 7.538423 7.832775 3.516147 3.578492 2.446716 0.000000 3.872116 5.085884 4.937004 3.815886 2.720399 6.146405 2.148019 5.872115 3.531194 1.097028 5.778188 5.915935 4.988805 3.746694 4.349477 2.330211 6.393994 6.013811 7.111122 6.837192 4.190304 4.176765 3.749950 1.866535 0.000000 3.923327 3.549887 4.515459 5.541002 4.958592 4.475740 6.142696 2.140839 6.824855 6.850823 1.095899 5.161388 4.201473 6.216942 6.272908 4.725079 4.395819 5.488692 4.646732 2.480779 7.262227 6.265075 7.731536 7.814059 6.674051 0.000000 2.457696 2.798699 3.906774 4.459620 3.485408 3.869226 4.444296 2.127463 5.158025 5.099976 1.094943 4.805342 3.824402 5.199693 5.152932 3.311442 3.703778 4.676048 4.475478 3.107153 5.751065 4.637955 5.984753 6.008832 5.016206 1.881140 0.000000 C10H16O 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 0 136.1064 AuxInfo=1/0/N:11,10,9,6,8,4,3,7,5,2,1/CRV:1.3,2.3,5.3,8.3/rA:27OCCCCCC3C3CC3C3HHHHHHHHHHHHHHHH/rB:s1;s2;s3;s1s4;s2;s5;s2;s7;s7;s8;s3;s3;s4;s4;s5;s6;s6;s6;s8;s9;s9;s9;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.7962468 0.7128544 0.6699808 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= 4851 NPrTT= 24150 LenC2= 4688 LenP2D= 16388. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 1.77D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 141 141 141 141 141 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -464.946440823739 -465.034272671924 -0.087831848185 -465.191345605262 -0.157072933338 -465.194486431452 -0.003140826190 -465.201157227276 -0.006670795824 -465.201346426254 -0.000189198978 -465.201365254409 -0.000018828154 -465.201367523989 -0.000002269580 -465.201553965996 -0.000186442007 -465.201554275908 -0.000000309911 -465.201554189608 0.000000086300 -465.201554347244 -0.000000157636 -465.201554352307 -0.000000005063 -465.201554352494 -0.000000000187 -465.201554352537 -0.000000000043 -465.201554352537 0.000000000000 -465.201554353 16 4.627144941376e+02 -2.352410469828e+03 7.892035087386e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=53090137. IVT= 81324 IEndB= 81324 NGot= 4160749568 MDV= 4109121464 LenX= 4109121464 LenY= 4109100859 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= 10153 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= 4160749152 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=53016697. 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= 10153 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= 5.00D-15 1.19D-09 XBig12= 1.47D+02 7.09D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 5.00D-15 1.19D-09 XBig12= 1.90D+01 1.28D+00. 81 vectors produced by pass 2 Test12= 5.00D-15 1.19D-09 XBig12= 6.75D-02 3.20D-02. 81 vectors produced by pass 3 Test12= 5.00D-15 1.19D-09 XBig12= 2.06D-05 5.31D-04. 35 vectors produced by pass 4 Test12= 5.00D-15 1.19D-09 XBig12= 2.55D-09 5.67D-06. 3 vectors produced by pass 5 Test12= 5.00D-15 1.19D-09 XBig12= 1.21D-13 3.05D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 362 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 108.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 127.193 7.685 111.140 2.171 1.830 87.707 188.178 24.731 201.254 6.157 0.061 141.884 (Enter /mnt/data/applications/G09/g09/l716.exe) PT740.300S Sat Jun 3 08:41:25 2017 -18.74887 -9.95676 -9.94595 -9.91024 -9.90171 -9.90130 -9.89793 -9.88495 -9.88361 -9.88323 -9.88276 -0.92359 -0.73687 -0.72074 -0.69343 -0.65547 -0.61593 -0.60441 -0.54941 -0.52983 -0.47925 -0.46943 -0.44428 -0.42188 -0.40259 -0.39523 -0.38522 -0.36861 -0.36460 -0.35521 -0.34009 -0.33316 -0.33004 -0.32245 -0.31494 -0.29878 -0.28920 -0.28360 -0.26043 -0.22110 -0.21687 -0.19553 -0.02248 -0.01795 0.07188 0.08220 0.08852 0.10324 0.11091 0.11574 0.12226 0.13253 0.13940 0.14216 0.14557 0.14774 0.15855 0.16372 0.17439 0.17881 0.18169 0.18762 0.19971 0.20483 0.21493 0.21954 0.22653 0.24060 0.24493 0.25596 0.26817 0.27276 0.28283 0.30692 0.31209 0.31435 0.33605 0.34448 0.35317 0.35530 0.38047 0.38375 0.39403 0.39501 0.41317 0.42532 0.42875 0.44457 0.45047 0.46750 0.47843 0.49527 0.51278 0.53275 0.55504 0.57008 0.59336 0.60844 0.62071 0.65820 0.67062 0.73888 0.80886 0.85626 0.88363 0.90022 0.91617 0.93923 0.96045 0.96340 1.00096 1.02574 1.03395 1.05651 1.08313 1.09512 1.12748 1.13939 1.15096 1.15330 1.17990 1.19042 1.20560 1.21408 1.22696 1.26185 1.26923 1.35373 1.37363 1.47118 1.84752 22.38262 22.43424 22.55374 22.58731 22.60842 22.64593 22.66087 22.67715 22.70713 22.70977 41.61490 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 C C H H H H H H H H H H H H H H H H -0.325459 0.331213 -0.510473 -0.517047 -0.159083 -0.735194 0.571568 -0.137705 -0.814279 -0.763957 -0.567505 0.225981 0.239624 0.243605 0.224536 0.210102 0.243828 0.219717 0.206599 0.217636 0.211412 0.259000 0.223160 0.222521 0.222187 0.208881 0.249134 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O C C C C C C C C C C -0.325459 0.331213 -0.044868 -0.048906 0.051019 -0.065051 0.571568 0.079930 -0.120707 -0.319250 -0.109490 0.00000 -9.31250058e-02 -6.14268211e-01 5.77148483e-01 1.27192868e+02 7.68467672e+00 1.11140402e+02 2.17100090e+00 1.83031589e+00 8.77072866e+01 -2.8287 -0.0004 0.0005 0.0006 5.5318 23.5378 36.0405 56.8455 95.8807 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 35.2378 56.6809 95.7085 136.0681 146.9057 169.7447 238.8544 260.6106 282.9117 292.7133 332.6948 355.4777 397.5129 491.6941 505.2526 531.5642 560.7818 604.2093 683.1551 700.2640 743.6107 802.3849 849.4392 867.5441 908.2184 922.7196 947.2530 956.3263 961.0097 982.9260 994.6092 1000.1272 1004.3784 1023.8530 1036.9713 1052.6575 1111.3155 1143.2735 1171.9449 1203.7250 1214.6580 1275.9333 1284.6870 1294.2491 1306.6973 1309.0299 1334.6355 1381.3293 1389.6464 1401.4576 1432.5010 1456.4957 1460.2338 1465.5484 1472.1587 1475.0011 1481.7442 1653.4573 1667.8273 2955.8279 2976.6784 2982.2715 3009.3743 3017.8277 3057.8655 3073.1649 3074.5106 3079.6856 3087.7486 3089.7003 3096.0249 3097.6360 3104.1067 3190.9895 3213.0743 3.5382 2.7464 2.6486 2.7472 2.2955 1.1753 1.0648 2.7173 2.6689 2.1495 2.1232 2.5254 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