Gaussian 09 GINC-KIMIK2029 CBGUSER 000263165 EM64L-G09RevD.01 6-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 132.0731 0 1 AuxInfo=1/0/N:6,7,5,8,9,10,4,2,3,1/E:(5,6)(8,9)/rA:24OOOCCCCCCCHHHHHHHHHHHHHH/rB:;;s1;s4;s5;s6;s1s7;s2s4;s3s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13413.inp" -scrdir="/scratch/" chk=000263165.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000263165 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 4 8 9 23 10 24 5 9 10 6 11 12 7 13 14 8 15 16 17 18 19 20 21 22 1.4483 1.4435 1.4303 0.9872 1.441 0.9764 1.5327 1.5495 1.5485 1.53 1.1128 1.1094 1.5326 1.1071 1.1067 1.5273 1.1051 1.1085 1.103 1.1059 1.104 1.1073 1.1037 1.1022 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 9 10 1 1 1 5 5 9 4 4 4 6 6 11 5 5 5 7 7 13 6 6 6 8 8 15 1 1 1 7 7 17 2 2 2 4 4 19 3 3 3 4 4 21 1 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 8 23 24 5 9 10 9 10 10 6 11 12 11 12 12 7 13 14 13 14 14 8 15 16 15 16 16 7 17 18 17 18 18 4 19 20 19 20 20 4 21 22 21 22 22 116.8603 108.9069 109.8069 112.9015 101.3243 107.3645 111.6969 112.6885 110.2241 112.8927 108.5692 108.8146 109.932 110.7013 105.6521 110.4104 109.6865 110.4248 110.096 110.3087 105.8175 109.9857 110.8154 109.6545 110.3637 109.7503 106.2006 111.8372 108.3332 101.3164 112.2213 112.7024 109.8399 110.5108 109.0702 104.4617 111.2354 111.1001 110.2413 104.9201 109.6219 109.2912 111.0944 111.9373 109.8452 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 4 4 4 23 23 23 24 24 24 1 1 1 9 9 9 10 10 10 1 1 1 5 5 5 10 10 10 1 1 1 5 5 5 9 9 9 4 4 4 11 11 11 12 12 12 5 5 5 13 13 13 14 14 14 6 6 6 15 15 15 16 16 16 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 4 4 4 8 8 8 9 9 9 10 10 10 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 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 9 10 7 17 18 4 19 20 4 21 22 6 11 12 6 11 12 6 11 12 2 19 20 2 19 20 2 19 20 3 21 22 3 21 22 3 21 22 7 13 14 7 13 14 7 13 14 8 15 16 8 15 16 8 15 16 1 17 18 1 17 18 1 17 18 -47.6128 -167.21 77.1946 53.0331 -71.1604 173.3123 -54.6839 67.8976 -174.2497 -178.8628 -59.4945 60.9457 46.0185 -76.1378 169.3342 159.4408 37.2844 -77.2436 -75.8367 162.0069 47.4789 66.4298 -54.8771 -178.0931 -54.0223 -175.3292 61.4549 179.8924 58.5855 -64.6305 163.791 45.4136 -77.7911 -71.2731 170.3495 47.1448 54.2515 -64.1259 172.6694 -50.9997 -172.5 71.2588 70.3882 -51.1121 -167.3533 -173.2633 65.2364 -51.0049 55.3306 177.6336 -65.4475 176.5879 -61.1091 55.8099 -66.996 55.3069 172.2259 -55.806 66.1826 -169.184 -178.3761 -56.3874 68.2459 64.9144 -173.097 -48.4636 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 144 144 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3916 NPrTT= 19558 LenC2= 3829 LenP2D= 13733. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 2.26D-03 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00185 0.00279 0.00440 0.00580 0.00631 0.01136 0.01282 0.02634 0.02873 0.03968 0.04283 0.04648 0.04916 0.05108 0.05336 0.05523 0.05565 0.05807 0.05906 0.06136 0.06248 0.07597 0.07897 0.07967 0.08269 0.08505 0.09593 0.10995 0.11486 0.11861 0.11930 0.12427 0.13492 0.13642 0.14339 0.16051 0.16277 0.17327 0.17892 0.20559 0.23244 0.24464 0.26820 0.27706 0.28481 0.29111 0.29158 0.30990 0.32311 0.32755 0.32798 0.32903 0.32971 0.33000 0.33103 0.33137 0.33201 0.33265 0.33329 0.33524 0.34889 0.38226 0.40420 0.43825 0.50069 0.52242 RFO step: Lambda=-1.02842128D-07. 1 2 3 0.00103071 0.00000504 0.00000000 0.00000467 0.00000005 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 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 2.83190 2.79204 2.76362 1.87988 2.78390 1.86887 2.92105 2.92704 2.91669 2.92284 2.09134 2.08904 2.91983 2.08950 2.09669 2.90424 2.09302 2.09270 2.10061 2.08495 2.09956 2.07916 2.09759 2.09767 2.02033 1.84079 1.91198 1.94709 1.78324 1.88481 1.94285 1.97301 1.92296 1.97728 1.87731 1.88195 1.91138 1.93205 1.88064 1.92526 1.91112 1.92942 1.92758 1.91094 1.85853 1.91685 1.93996 1.91418 1.90606 1.90878 1.87742 1.95657 1.91831 1.81858 1.92159 1.95544 1.89000 1.93568 1.93423 1.86321 1.89996 1.92360 1.90696 1.86477 1.94500 1.92790 1.89354 1.93310 1.89937 -0.84426 -2.92153 1.33410 0.93588 -1.20724 3.05410 -0.84819 1.26420 -2.94405 -3.06056 -0.99489 1.11873 0.83475 -1.28018 2.97913 2.81439 0.69945 -1.32442 -1.29347 2.87478 0.85091 0.95970 -1.17279 3.01919 -1.12056 3.03014 0.93894 2.95943 0.82695 -1.26426 3.03472 0.93574 -1.14790 -1.08567 3.09854 1.01491 1.10045 -0.99853 -3.08216 -0.92485 -3.04969 1.19119 1.17078 -0.95406 -2.99636 -3.04127 1.11707 -0.92523 0.97938 3.09062 -1.11877 3.09444 -1.07750 0.99629 -1.14763 0.96361 3.03740 -0.98522 1.15603 -3.02275 -3.11676 -0.97550 1.12890 1.11621 -3.02572 -0.92133 -0.00009 0.00002 0.00002 -0.00002 0.00000 0.00003 0.00003 -0.00003 0.00002 0.00001 -0.00001 -0.00004 0.00002 -0.00001 -0.00002 0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00002 0.00002 0.00001 -0.00002 0.00001 0.00005 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00003 -0.00001 -0.00004 -0.00002 0.00004 0.00000 0.00003 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00002 -0.00004 0.00002 0.00003 0.00000 0.00001 0.00002 0.00000 0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00002 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00058 -0.00006 -0.00014 -0.00005 -0.00017 0.00010 0.00022 -0.00009 0.00034 0.00001 -0.00003 -0.00007 0.00000 0.00000 -0.00004 0.00014 0.00002 -0.00006 0.00001 -0.00002 0.00016 -0.00001 0.00008 -0.00008 -0.00010 0.00031 -0.00030 0.00018 -0.00004 0.00022 0.00002 -0.00012 -0.00026 -0.00013 -0.00016 -0.00003 -0.00009 0.00005 0.00038 -0.00011 0.00000 0.00004 -0.00005 -0.00002 0.00015 -0.00007 -0.00002 0.00003 -0.00014 -0.00007 0.00028 -0.00003 0.00006 -0.00005 0.00002 0.00010 -0.00009 0.00027 0.00010 -0.00028 -0.00026 0.00016 0.00002 0.00004 0.00007 -0.00009 0.00006 0.00000 -0.00007 -0.00010 -0.00019 0.00003 0.00015 0.00010 0.00021 -0.00203 -0.00211 -0.00220 0.00626 0.00640 0.00630 0.00008 0.00038 0.00003 0.00015 0.00045 0.00010 -0.00027 0.00004 -0.00032 0.00089 0.00076 0.00080 0.00068 0.00056 0.00060 0.00102 0.00089 0.00093 0.00099 0.00086 0.00090 0.00131 0.00118 0.00122 0.00105 0.00091 0.00096 0.00000 0.00013 -0.00008 -0.00035 -0.00022 -0.00043 0.00009 0.00022 0.00001 0.00016 -0.00008 0.00028 0.00006 -0.00018 0.00018 0.00020 -0.00004 0.00032 -0.00023 -0.00016 -0.00020 -0.00006 0.00001 -0.00003 -0.00028 -0.00021 -0.00025 0.00005 0.00009 0.00005 -0.00004 0.00014 -0.00003 -0.00006 -0.00003 -0.00021 0.00003 0.00000 -0.00006 0.00010 -0.00002 -0.00002 -0.00006 -0.00004 0.00000 -0.00002 0.00003 -0.00006 0.00004 -0.00005 0.00002 0.00007 0.00001 0.00028 -0.00005 0.00014 -0.00006 -0.00005 0.00001 0.00003 -0.00010 -0.00012 0.00004 0.00004 0.00001 0.00014 -0.00003 -0.00001 -0.00006 0.00007 0.00002 0.00001 -0.00008 0.00010 0.00001 -0.00004 0.00000 0.00002 0.00001 -0.00004 0.00005 -0.00012 0.00002 0.00010 -0.00013 -0.00022 -0.00001 0.00004 0.00022 0.00011 0.00013 0.00002 0.00000 -0.00007 0.00000 -0.00007 0.00003 0.00003 -0.00004 -0.00012 0.00006 -0.00007 -0.00003 -0.00021 -0.00022 0.00160 0.00160 0.00152 0.00018 0.00027 0.00015 0.00029 0.00038 0.00027 0.00029 0.00038 0.00027 -0.00016 0.00017 -0.00012 -0.00016 0.00017 -0.00012 -0.00015 0.00018 -0.00011 0.00088 0.00082 0.00096 0.00078 0.00072 0.00085 0.00074 0.00068 0.00081 -0.00034 -0.00040 -0.00036 -0.00052 -0.00058 -0.00055 -0.00032 -0.00038 -0.00035 0.00022 0.00018 0.00027 0.00024 0.00019 0.00029 0.00030 0.00026 0.00035 0.00005 -0.00009 -0.00003 0.00000 -0.00014 -0.00008 0.00000 -0.00013 -0.00008 -0.00053 0.00003 -0.00009 -0.00009 -0.00003 0.00006 0.00015 -0.00011 0.00013 0.00004 -0.00003 -0.00013 0.00010 -0.00002 -0.00006 0.00008 -0.00002 -0.00006 -0.00001 0.00001 0.00009 0.00003 0.00003 -0.00006 -0.00003 0.00032 -0.00002 0.00014 0.00010 0.00016 -0.00003 -0.00011 -0.00023 -0.00023 -0.00028 0.00001 -0.00005 0.00006 0.00052 -0.00014 -0.00001 -0.00002 0.00002 0.00000 0.00016 -0.00015 0.00008 0.00004 -0.00018 -0.00007 0.00030 -0.00002 0.00002 0.00000 -0.00011 0.00011 0.00001 0.00015 -0.00012 -0.00030 -0.00022 0.00038 0.00012 0.00016 0.00009 -0.00010 -0.00001 0.00000 -0.00014 -0.00008 -0.00016 -0.00001 0.00002 0.00016 0.00014 -0.00206 -0.00233 -0.00242 0.00786 0.00800 0.00782 0.00025 0.00066 0.00019 0.00044 0.00084 0.00037 0.00002 0.00042 -0.00005 0.00072 0.00093 0.00069 0.00052 0.00073 0.00048 0.00086 0.00107 0.00083 0.00187 0.00168 0.00186 0.00209 0.00190 0.00208 0.00179 0.00159 0.00177 -0.00034 -0.00027 -0.00044 -0.00088 -0.00081 -0.00098 -0.00023 -0.00016 -0.00034 0.00038 0.00010 0.00055 0.00030 0.00002 0.00046 0.00050 0.00022 0.00067 -0.00018 -0.00025 -0.00023 -0.00006 -0.00013 -0.00011 -0.00027 -0.00034 -0.00033 2.83137 2.79207 2.76353 1.87979 2.78387 1.86894 2.92120 2.92692 2.91682 2.92288 2.09131 2.08891 2.91993 2.08949 2.09663 2.90432 2.09300 2.09264 2.10060 2.08495 2.09966 2.07919 2.09762 2.09762 2.02030 1.84111 1.91196 1.94723 1.78333 1.88497 1.94282 1.97290 1.92272 1.97705 1.87703 1.88196 1.91133 1.93211 1.88116 1.92512 1.91112 1.92940 1.92760 1.91094 1.85869 1.91669 1.94004 1.91422 1.90588 1.90870 1.87773 1.95654 1.91832 1.81857 1.92149 1.95555 1.89001 1.93582 1.93411 1.86291 1.89974 1.92398 1.90708 1.86493 1.94509 1.92781 1.89354 1.93310 1.89923 -0.84433 -2.92169 1.33409 0.93590 -1.20708 3.05424 -0.85025 1.26187 -2.94647 -3.05270 -0.98689 1.12655 0.83501 -1.27953 2.97932 2.81483 0.70029 -1.32405 -1.29345 2.87520 0.85086 0.96042 -1.17186 3.01988 -1.12004 3.03087 0.93942 2.96029 0.82801 -1.26343 3.03659 0.93742 -1.14604 -1.08357 3.10044 1.01699 1.10224 -0.99694 -3.08039 -0.92519 -3.04996 1.19075 1.16991 -0.95486 -2.99734 -3.04151 1.11691 -0.92557 0.97976 3.09072 -1.11822 3.09474 -1.07748 0.99675 -1.14713 0.96383 3.03807 -0.98540 1.15579 -3.02299 -3.11682 -0.97563 1.12878 1.11593 -3.02607 -0.92165 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000091 0.000016 0.006112 0.001031 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.005577e-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 1 1 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 4 8 9 23 10 24 5 9 10 6 11 12 7 13 14 8 15 16 17 18 19 20 21 22 1.4986 1.4775 1.4624 0.9948 1.4732 0.989 1.5458 1.5489 1.5434 1.5467 1.1067 1.1055 1.5451 1.1057 1.1095 1.5369 1.1076 1.1074 1.1116 1.1033 1.111 1.1002 1.11 1.11 -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 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 4 9 10 1 1 1 5 5 9 4 4 4 6 6 11 5 5 5 7 7 13 6 6 6 8 8 15 1 1 1 7 7 17 2 2 2 4 4 19 3 3 3 4 4 21 1 2 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 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= 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 8 4 4 4 23 23 23 24 24 24 1 1 1 9 9 9 10 10 10 1 1 1 5 5 5 10 10 10 1 1 1 5 5 5 9 9 9 4 4 4 11 11 11 12 12 12 5 5 5 13 13 13 14 14 14 6 6 6 15 15 15 16 16 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 4 4 4 8 8 8 9 9 9 10 10 10 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 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 9 10 7 17 18 4 19 20 4 21 22 6 11 12 6 11 12 6 11 12 2 19 20 2 19 20 2 19 20 3 21 22 3 21 22 3 21 22 7 13 14 7 13 14 7 13 14 8 15 16 8 15 16 8 15 16 1 17 18 1 17 18 1 17 -48.3723 -167.3911 76.4382 53.6218 -69.1698 174.9871 -48.5977 72.4331 -168.6816 -175.357 -57.0029 64.0984 47.8279 -73.3491 170.6916 161.2528 40.0758 -75.8835 -74.1102 164.7129 48.7535 54.9865 -67.1956 172.9871 -64.2035 173.6144 53.7971 169.5626 47.3805 -72.4368 173.8764 53.6138 -65.7696 -62.204 177.5334 58.15 63.0511 -57.2115 -176.5949 -52.9902 -174.7345 68.2501 67.081 -54.6633 -171.6787 -174.2522 64.0035 -53.0119 56.1142 177.0795 -64.1011 177.2985 -61.7362 57.0833 -65.7543 55.211 174.0305 -56.4491 66.2359 -173.1911 -178.5771 -55.8921 64.6809 63.9539 -173.3612 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 132.0731 AuxInfo=1/0/N:6,7,5,8,9,10,4,2,3,1/E:(5,6)(8,9)/rA:24OOOCCCCCCCHHHHHHHHHHHHHH/rB:;;s1;s4;s5;s6;s1s7;s2s4;s3s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.782494 0.000000 3.616116 4.098636 0.000000 1.448253 2.449458 2.371346 0.000000 2.484823 2.903719 2.996311 1.532730 0.000000 2.898085 4.165646 3.974570 2.552346 1.529955 0.000000 2.460996 4.269503 4.872289 2.929750 2.514982 1.532610 0.000000 1.443456 4.021100 4.429305 2.463745 2.910940 2.506355 1.527349 0.000000 2.319447 1.430274 2.777626 1.549540 2.550767 3.892756 4.201600 3.683108 0.000000 2.415357 3.806077 1.440963 1.548511 2.564786 3.235565 3.780738 3.092850 2.541245 0.000000 2.867781 2.388105 3.817763 2.161942 1.112829 2.177151 2.849762 3.407385 2.611578 3.491847 0.000000 3.414520 3.461304 2.596198 2.162625 1.109440 2.184413 3.483688 3.890384 2.928536 2.702811 1.770716 0.000000 3.900341 4.739166 4.770067 3.499214 2.169694 1.107082 2.177267 3.471299 4.673908 4.234070 2.453679 2.554355 0.000000 3.336872 4.940277 3.750332 2.905289 2.178872 1.106748 2.179730 2.814383 4.382031 3.024458 3.091474 2.475214 1.765919 0.000000 3.411820 5.366099 5.707670 3.949175 3.482662 2.184911 1.105088 2.174554 5.284061 4.582473 3.852419 4.337321 2.535045 2.501471 0.000000 2.765233 3.962763 5.476859 3.312596 2.801910 2.172694 1.108529 2.169310 4.270630 4.477435 2.685838 3.835112 2.485161 3.091371 1.770203 0.000000 2.074078 4.791786 4.242437 2.805111 3.359485 2.832299 2.196287 1.103012 4.160797 2.841011 4.107936 4.144748 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3.822192 3.496013 1.983761 4.018825 2.592322 3.900201 4.686606 4.906330 4.875861 3.403739 4.388167 3.674746 2.383977 2.849930 4.262407 4.753666 0.000000 4.363885 5.035651 0.976436 3.246960 3.875663 4.678271 5.579738 5.063880 3.673193 1.995829 4.757192 3.411039 5.468661 4.260026 6.319683 6.283151 4.690390 5.991652 3.865252 3.347876 2.354862 2.358049 5.535363 0.000000 1.6226869 1.1520858 0.9391098 -9.94076 -9.92175 -9.89593 -9.89445 -9.88251 -0.95528 -0.93975 -0.91502 -0.72660 -0.71729 -0.63139 -0.60500 -0.58170 -0.54381 -0.48414 -0.47273 -0.45244 -0.41636 -0.41529 -0.40374 -0.40339 -0.38695 -0.38035 -0.34780 -0.33551 -0.32299 -0.31626 -0.29399 -0.28869 -0.28549 -0.25373 -0.24640 -0.22287 -0.20525 -0.20137 0.02568 0.06371 0.08037 0.09347 0.09878 0.11217 0.12050 0.12211 0.13274 0.14137 0.15722 0.16141 0.16831 0.17020 0.18222 0.19009 0.20064 0.20335 0.20866 0.21979 0.22584 0.22835 0.25131 0.27248 0.27821 0.28872 0.30633 0.33163 0.33533 0.34241 0.36092 0.37396 0.38409 0.40111 0.41474 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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 -18.76198 -18.75885 -18.73755 -9.94951 -9.94253 -9.94076 -9.92175 -9.89593 -9.89445 -9.88251 -0.95528 -0.93975 -0.91502 -0.72660 -0.71729 -0.63139 -0.60500 -0.58170 -0.54381 -0.48414 -0.47273 -0.45244 -0.41636 -0.41529 -0.40374 -0.40339 -0.38695 -0.38035 -0.34780 -0.33551 -0.32299 -0.31626 -0.29399 -0.28869 -0.28549 -0.25373 -0.24640 -0.22287 -0.20525 -0.20137 0.02568 0.06371 0.08037 0.09347 0.09878 0.11217 0.12050 0.12211 0.13274 0.14137 0.15722 0.16141 0.16831 0.17020 0.18222 0.19009 0.20064 0.20335 0.20866 0.21979 0.22584 0.22835 0.25131 0.27248 0.27821 0.28872 0.30633 0.33163 0.33533 0.34241 0.36092 0.37396 0.38409 0.40111 0.41474 0.42303 0.44069 0.44731 0.47113 0.47485 0.50629 0.52422 0.54625 0.57725 0.64108 0.65210 0.69997 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3 O 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 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.13229 0.85942 0.93490 0.91526 1.03637 1.31548 1.09372 0.22021 0.46362 0.32147 1.13229 0.85954 0.94307 0.89358 1.20685 1.07656 1.17737 0.40969 0.35996 0.37419 1.13230 0.85954 0.94104 0.90874 1.18473 1.11184 1.16254 0.39849 0.37451 0.37890 1.17447 0.81387 0.75085 0.44823 0.86499 0.88982 0.76247 -0.02928 0.00830 -0.03477 1.17422 0.81422 0.71952 0.63346 0.86680 0.91524 0.90520 0.06602 0.17026 0.18740 1.17426 0.81425 0.72154 0.62275 0.87634 0.91590 0.87697 0.10730 0.21829 0.11317 1.17426 0.81428 0.72558 0.60210 0.89873 0.90606 0.87103 0.15115 0.16723 0.06420 1.17439 0.81416 0.74698 0.60461 0.72627 0.91606 0.95530 0.05790 0.15714 0.18680 1.17438 0.81412 0.74494 0.61893 0.89981 0.75289 0.94615 0.11069 0.08670 0.23658 1.17438 0.81415 0.74438 0.63624 0.84138 0.92619 0.83157 0.15854 0.16653 0.14541 0.50599 0.25489 0.50898 0.25415 0.51446 0.26055 0.51583 0.28470 0.51297 0.28364 0.51155 0.28151 0.51994 0.29503 0.51655 0.26696 0.51671 0.28466 0.51109 0.25030 0.51648 0.26498 0.52132 0.28049 0.48504 0.17217 0.49546 0.15480 -2.2799 3.4389 -0.5214 4.1589 -60.4190 -59.8833 -60.8189 7.3965 -1.7894 -3.1609 -0.0453 0.4904 -0.4451 7.3965 -1.7894 -3.1609 3.2235 30.9953 20.1770 0.8110 15.7197 4.8873 2.3996 1.6039 -4.4103 -4.2137 -918.9270 -476.6004 -437.0901 30.5591 19.5311 68.9769 20.2099 22.1467 27.5422 -229.0450 -218.0646 -124.4483 11.4146 -19.7833 16.5123 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.0731 AuxInfo=1/0/N:6,7,5,8,9,10,4,2,3,1/E:(5,6)(8,9)/rA:24OOOCCCCCCCHHHHHHHHHHHHHH/rB:;;s1;s4;s5;s6;s1s7;s2s4;s3s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.722556 0.000000 3.733129 4.305722 0.000000 1.498579 2.480833 2.422839 0.000000 2.517449 3.026372 2.962006 1.545752 0.000000 2.938585 4.281795 3.880403 2.583055 1.546698 0.000000 2.500740 4.332846 4.852333 2.982807 2.537438 1.545107 0.000000 1.477486 4.016569 4.475155 2.520516 2.938132 2.521936 1.536859 0.000000 2.371437 1.462446 2.918322 1.548921 2.555245 3.922139 4.261460 3.752701 0.000000 2.461057 3.825507 1.473176 1.543444 2.576709 3.249054 3.818290 3.140078 2.535859 0.000000 2.849511 2.532570 3.829123 2.155564 1.106688 2.181876 2.833044 3.387737 2.613904 3.491573 0.000000 3.445803 3.601595 2.511452 2.158178 1.105474 2.196136 3.502904 3.917674 2.904838 2.710333 1.786868 0.000000 3.942664 4.893428 4.641306 3.526310 2.180964 1.105716 2.191659 3.488740 4.701074 4.238418 2.477925 2.555556 0.000000 3.357552 5.031886 3.598982 2.913872 2.197261 1.109522 2.182261 2.806958 4.389226 3.016739 3.103036 2.504038 1.774807 0.000000 3.445047 5.429220 5.655877 3.998119 3.510305 2.202065 1.107578 2.169973 5.341955 4.613196 3.849050 4.363710 2.561289 2.507383 0.000000 2.785863 4.021855 5.472869 3.354072 2.809996 2.183086 1.107409 2.171856 4.325802 4.503471 2.654903 3.838530 2.509112 3.096178 1.787047 0.000000 2.130083 4.801865 4.267529 2.863056 3.379796 2.819124 2.184427 1.111595 4.236299 2.899653 4.089817 4.167207 3.832164 2.648718 2.484450 3.094171 0.000000 2.049348 4.420932 5.459759 3.405661 3.914073 3.497984 2.202664 1.103305 4.395681 4.068226 4.174889 4.944818 4.355993 3.841680 2.566209 2.493682 1.795177 0.000000 2.646465 2.127997 3.149397 2.178568 3.505584 4.741117 4.922943 4.092262 1.111040 2.664062 3.682604 3.837933 5.625555 5.066791 5.954516 5.067052 4.438424 4.601075 0.000000 3.354770 2.068078 2.683543 2.188007 2.754714 4.269277 4.926403 4.629633 1.100244 2.884590 2.794027 2.685150 4.898774 4.684470 5.997883 5.001483 5.035893 5.377710 1.803167 0.000000 2.630866 4.027222 2.144249 2.168200 3.517991 4.194025 4.478100 3.459028 2.732770 1.109998 4.302664 3.744937 5.235706 3.982411 5.251658 5.121067 3.160848 4.175627 2.391169 3.233820 0.000000 2.766470 4.655379 2.132068 2.197475 2.829140 2.938530 3.479955 2.885813 3.508630 1.110041 3.871158 3.011474 3.934044 2.385202 4.054969 4.372580 2.324135 3.861766 3.696061 3.893246 1.805408 0.000000 2.190725 0.994790 4.697711 2.525589 3.177141 4.146806 3.849622 3.395069 1.975962 3.911808 2.739578 3.986600 4.830761 4.920391 4.899180 3.482555 4.278292 3.611640 2.429535 2.862134 4.030925 4.598637 0.000000 4.466917 5.212012 0.988965 3.295994 3.884021 4.627202 5.580345 5.110069 3.782096 2.030587 4.798501 3.398899 5.387459 4.156033 6.287586 6.296505 4.716870 6.071499 3.813563 3.545796 2.402208 2.430797 5.576199 0.000000 1.5460775 1.1581928 0.9110317 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= 127 128 128 128 128 MxSgAt= 24 MxSgA2= 24. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F 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= 3916 NPrTT= 19558 LenC2= 3823 LenP2D= 13695. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 2.46D-03 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 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= 127 127 127 127 127 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -499.931169631846 -499.976444511781 -0.045274879935 -500.143981082437 -0.167536570656 -500.148939861722 -0.004958779284 -500.151618319070 -0.002678457349 -500.151645888038 -0.000027568968 -500.151651578280 -0.000005690241 -500.151573833678 0.000077744601 -500.151573985687 -0.000000152009 -500.151574135688 -0.000000150001 -500.151574177737 -0.000000042050 -500.151574180792 -0.000000003055 -500.151574180892 -0.000000000100 -500.151574180921 -0.000000000029 -500.151574180907 0.000000000015 -500.151574181 15 4.981577973769e+02 -2.392956859990e+03 7.835338897483e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=35227462. IVT= 69286 IEndB= 69286 NGot= 939524096 MDV= 905369915 LenX= 905369915 LenY= 905353090 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= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.96991658e-01 1.35298480e+00 -2.05152878e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 8 8 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.004218542 -0.010662015 0.018104965 -0.003398595 -0.023762174 0.005805287 0.011340612 -0.007849309 -0.014428379 0.017093442 0.010489789 -0.003868816 0.005415041 -0.010511728 -0.008608307 -0.005867675 -0.000900965 -0.007027885 -0.008427860 -0.001389999 0.001803563 -0.006151113 -0.000611510 0.011477835 0.008202782 0.002277672 -0.014869316 -0.000377096 -0.004991740 0.000389255 -0.000391385 0.004300783 0.001496106 0.000134215 0.001717132 0.002283869 0.000570518 0.000290574 0.000126704 -0.000762300 0.002395004 0.000645388 -0.000981463 0.002235383 0.000631451 0.001930805 0.000398892 0.000409674 -0.006100723 0.005013901 -0.001617374 -0.006919321 0.004248436 -0.002716943 0.000528791 0.008715862 -0.000889784 -0.002565845 0.005520881 0.003352782 -0.002980628 -0.000708944 0.007394838 -0.006934607 0.002445176 0.002456145 -0.002293121 0.002680809 0.003208973 0.004716984 0.008658091 -0.005560030 0.023762174 0.006804364 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -500.159479669021 -500.159497782618 -0.000018113597 -500.159497919096 -0.000000136478 -500.159497990224 -0.000000071128 -500.159498028605 -0.000000038381 -500.159498029827 -0.000000001222 -500.159498029837 -0.000000000010 -500.159498029852 -0.000000000015 -500.159498030 8 4.977454261142e+02 -2.379568660027e+03 7.770706762985e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=35227462. IVT= 69286 IEndB= 69286 NGot= 939524096 MDV= 905369915 LenX= 905369915 LenY= 905353090 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= 8256 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 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 -18.768482 -18.766168 -18.739128 -9.955785 -9.949147 -9.945368 -9.927550 -9.898359 -9.896636 -9.885441 -0.940540 -0.929661 -0.903465 -0.724788 -0.716189 -0.634573 -0.605690 -0.579122 -0.540299 -0.484067 -0.468066 -0.450687 -0.415277 -0.412130 -0.401050 -0.395488 -0.389104 -0.378582 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5.394402 57.414840 57.408450 57.404836 57.398099 57.386108 57.382790 57.382435 105.851689 105.850521 105.842146 4.977454261142D+02 PT859.500S Tue Mar 6 21:05:17 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O O C C C C C C C H H H H H H H H H H H H H H -0.292745 -0.433108 -0.452642 0.351036 -0.452353 -0.440776 -0.374625 -0.339609 -0.385209 -0.438766 0.239116 0.236874 0.224990 0.199473 0.203386 0.206942 0.185033 0.216488 0.198627 0.238614 0.218541 0.198181 0.342791 0.349741 0.00000 -9.94537 -9.92755 -9.89836 -9.89664 -9.88544 -0.94054 -0.92966 -0.90346 -0.72479 -0.71619 -0.63457 -0.60569 -0.57912 -0.54030 -0.48407 -0.46807 -0.45069 -0.41528 -0.41213 -0.40105 -0.39549 -0.38910 -0.37858 -0.34658 -0.33638 -0.32152 -0.31738 -0.29585 -0.28878 -0.28855 -0.25658 -0.25618 -0.22625 -0.21106 -0.20131 0.01420 0.05395 0.07652 0.09097 0.09907 0.11070 0.11219 0.12008 0.12814 0.13173 0.14962 0.15709 0.16143 0.16607 0.17262 0.18254 0.19608 0.20124 0.20363 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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 -18.76848 -18.76617 -18.73913 -9.95578 -9.94915 -9.94537 -9.92755 -9.89836 -9.89664 -9.88544 -0.94054 -0.92966 -0.90346 -0.72479 -0.71619 -0.63457 -0.60569 -0.57912 -0.54030 -0.48407 -0.46807 -0.45069 -0.41528 -0.41213 -0.40105 -0.39549 -0.38910 -0.37858 -0.34658 -0.33638 -0.32152 -0.31738 -0.29585 -0.28878 -0.28855 -0.25658 -0.25618 -0.22625 -0.21106 -0.20131 0.01420 0.05395 0.07652 0.09097 0.09907 0.11070 0.11219 0.12008 0.12814 0.13173 0.14962 0.15709 0.16143 0.16607 0.17262 0.18254 0.19608 0.20124 0.20363 0.21202 0.22089 0.22454 0.24536 0.26284 0.27168 0.28892 0.30093 0.31920 0.33534 0.33918 0.34562 0.36713 0.37738 0.39358 0.40758 0.40992 0.42915 0.44150 0.46452 0.47555 0.50448 0.51753 0.53828 0.57424 0.62853 0.64821 0.69190 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-0.00535 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 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 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.13238 0.85937 0.93915 0.92981 1.01984 1.30741 1.07944 0.24049 0.47121 0.33838 1.13235 0.85949 0.94660 0.90613 1.20901 1.08053 1.14806 0.41918 0.38410 0.35520 1.13235 0.85951 0.94319 0.92041 1.22494 1.10185 1.10884 0.43482 0.37261 0.36568 1.17453 0.81386 0.74975 0.46294 0.85530 0.88821 0.74866 -0.02191 0.00719 -0.00272 1.17424 0.81422 0.72066 0.63762 0.86257 0.91101 0.90433 0.07460 0.16421 0.17520 1.17429 0.81426 0.72157 0.63095 0.86972 0.91376 0.87384 0.10590 0.20758 0.11741 1.17428 0.81428 0.72558 0.60731 0.89281 0.90740 0.86524 0.14409 0.17686 0.06799 1.17443 0.81418 0.74534 0.61516 0.71573 0.90969 0.95153 0.06282 0.15532 0.18066 1.17440 0.81413 0.74278 0.63077 0.89603 0.77538 0.91728 0.11101 0.09858 0.20595 1.17442 0.81416 0.74274 0.63882 0.87359 0.92286 0.78589 0.19041 0.16489 0.10469 0.50918 0.25650 0.50968 0.24940 0.51469 0.26256 0.51455 0.28705 0.51198 0.28713 0.51189 0.27731 0.51593 0.30367 0.51673 0.26434 0.51453 0.29675 0.51387 0.25077 0.51329 0.27160 0.51698 0.28565 0.47932 0.17191 0.48867 0.15844 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O O C C C C C C C H H H H H H H H H H H H H H -0.317492 -0.440646 -0.464196 0.324186 -0.438663 -0.429283 -0.375863 -0.324853 -0.366323 -0.412484 0.234317 0.240919 0.222750 0.198400 0.200896 0.210795 0.180403 0.218934 0.188711 0.235361 0.215110 0.197367 0.348765 0.352887 0.00000 -8.53112097e-01 1.47410361e+00 -2.47488673e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.1684 3.7468 -0.6291 4.3745 -59.3698 -60.6748 -62.0540 7.4126 -2.5446 -1.5274 1.3297 0.0248 -1.3545 7.4126 -2.5446 -1.5274 3.6485 36.1816 21.7675 0.8036 17.3930 4.1141 0.3094 2.6988 -8.3490 -2.5364 -920.7386 -479.0376 -470.5053 32.4090 12.3131 72.5464 35.9282 18.3296 38.8651 -228.3129 -225.7456 -132.3233 18.9140 -26.5996 19.6046 0 -500.159498 9.816E-9 3.956E-5 0.9886126,0.0184134,-1.007026,5.5110897,-1.8918533,-1.1355952 C01 [X(C7H14O3)] -0.8531121 1.4741036 -0.2474887 @ 0.000075337 -0.000028317 -0.000072916 -0.000038619 0.000009723 -0.000007210 -0.000036375 -0.000012148 -0.000010153 -0.000062935 0.000010161 0.000148290 0.000042325 -0.000084414 -0.000128711 -0.000013884 0.000045024 -0.000038995 -0.000066665 -0.000055568 0.000012035 -0.000009247 0.000027690 0.000009470 -0.000041739 0.000050405 -0.000077019 0.000005067 -0.000027427 -0.000037510 -0.000021656 0.000025048 0.000056259 -0.000029693 0.000026257 0.000041330 -0.000002330 0.000005263 0.000013547 0.000006015 -0.000005989 0.000025279 0.000017417 0.000033228 0.000021465 0.000026941 0.000027814 0.000005965 0.000005081 -0.000006726 -0.000002814 0.000016649 0.000012205 0.000011457 -0.000008817 0.000001696 0.000019438 0.000026822 -0.000046696 -0.000002869 0.000013228 0.000012660 -0.000012115 0.000022367 -0.000007986 0.000018824 0.000036889 -0.000028313 0.000013302 0.000037819 0.000016412 -0.000006350 132.0731 AuxInfo=1/0/N:6,7,5,8,9,10,4,2,3,1/E:(5,6)(8,9)/rA:24OOOCCCCCCCHHHHHHHHHHHHHH/rB:;;s1;s4;s5;s6;s1s7;s2s4;s3s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000263165 EM64L-G09RevD.01 6-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C7H14O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 132.0731 0 1 AuxInfo=1/0/N:6,7,5,8,9,10,4,2,3,1/E:(5,6)(8,9)/rA:24OOOCCCCCCCHHHHHHHHHHHHHH/rB:;;s1;s4;s5;s6;s1s7;s2s4;s3s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13958.inp" -scrdir="/scratch/" chk=000263165-Freq.chk nprocshared=4 mem=7GB #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 000263165 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 0.000078 0.018757 0.005398 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.189099e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 604.5930971829 128 296 128 40 40 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.0731 AuxInfo=1/0/N:6,7,5,8,9,10,4,2,3,1/E:(5,6)(8,9)/rA:24OOOCCCCCCCHHHHHHHHHHHHHH/rB:;;s1;s4;s5;s6;s1s7;s2s4;s3s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.722556 0.000000 3.733129 4.305721 0.000000 1.498578 2.480833 2.422839 0.000000 2.517449 3.026372 2.962007 1.545752 0.000000 2.938585 4.281795 3.880404 2.583055 1.546698 0.000000 2.500740 4.332846 4.852333 2.982807 2.537438 1.545107 0.000000 1.477487 4.016569 4.475155 2.520515 2.938132 2.521935 1.536859 0.000000 2.371437 1.462446 2.918321 1.548921 2.555245 3.922139 4.261460 3.752700 0.000000 2.461057 3.825506 1.473176 1.543443 2.576709 3.249055 3.818290 3.140078 2.535858 0.000000 2.849510 2.532570 3.829122 2.155564 1.106688 2.181876 2.833044 3.387737 2.613904 3.491572 0.000000 3.445803 3.601595 2.511452 2.158179 1.105474 2.196136 3.502904 3.917674 2.904838 2.710334 1.786868 0.000000 3.942664 4.893428 4.641306 3.526309 2.180963 1.105716 2.191659 3.488740 4.701073 4.238418 2.477925 2.555556 0.000000 3.357552 5.031887 3.598983 2.913872 2.197261 1.109522 2.182261 2.806958 4.389226 3.016740 3.103037 2.504038 1.774807 0.000000 3.445047 5.429220 5.655877 3.998119 3.510304 2.202064 1.107578 2.169972 5.341954 4.613196 3.849050 4.363710 2.561289 2.507383 0.000000 2.785863 4.021856 5.472870 3.354072 2.809996 2.183086 1.107410 2.171855 4.325802 4.503471 2.654903 3.838531 2.509112 3.096178 1.787048 0.000000 2.130083 4.801865 4.267529 2.863056 3.379796 2.819124 2.184427 1.111596 4.236299 2.899653 4.089817 4.167207 3.832163 2.648717 2.484449 3.094171 0.000000 2.049348 4.420932 5.459758 3.405660 3.914072 3.497984 2.202664 1.103305 4.395680 4.068226 4.174889 4.944818 4.355993 3.841679 2.566208 2.493682 1.795177 0.000000 2.646465 2.127997 3.149397 2.178568 3.505584 4.741118 4.922943 4.092262 1.111041 2.664061 3.682604 3.837933 5.625555 5.066791 5.954516 5.067052 4.438424 4.601075 0.000000 3.354769 2.068078 2.683542 2.188008 2.754714 4.269277 4.926403 4.629633 1.100244 2.884589 2.794026 2.685150 4.898773 4.684470 5.997883 5.001483 5.035893 5.377710 1.803168 0.000000 2.630865 4.027221 2.144249 2.168199 3.517991 4.194025 4.478099 3.459028 2.732769 1.109997 4.302664 3.744937 5.235706 3.982411 5.251657 5.121067 3.160847 4.175627 2.391168 3.233820 0.000000 2.766470 4.655379 2.132068 2.197474 2.829140 2.938531 3.479955 2.885813 3.508630 1.110042 3.871158 3.011474 3.934044 2.385202 4.054969 4.372580 2.324135 3.861765 3.696061 3.893246 1.805408 0.000000 2.190725 0.994791 4.697711 2.525589 3.177141 4.146806 3.849622 3.395069 1.975963 3.911808 2.739578 3.986600 4.830761 4.920391 4.899180 3.482554 4.278292 3.611640 2.429535 2.862134 4.030925 4.598637 0.000000 4.466917 5.212011 0.988966 3.295994 3.884022 4.627202 5.580345 5.110069 3.782096 2.030588 4.798500 3.398899 5.387459 4.156033 6.287586 6.296505 4.716870 6.071499 3.813563 3.545796 2.402208 2.430797 5.576200 0.000000 C7H14O3 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 0 132.0731 AuxInfo=1/0/N:6,7,5,8,9,10,4,2,3,1/E:(5,6)(8,9)/rA:24OOOCCCCCCCHHHHHHHHHHHHHH/rB:;;s1;s4;s5;s6;s1s7;s2s4;s3s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 1.5460781 1.1581927 0.9110318 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= 3916 NPrTT= 19558 LenC2= 3823 LenP2D= 13695. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 2.46D-03 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 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= 127 127 127 127 127 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -499.949887271044 -499.990976250445 -0.041088979401 -500.150105399684 -0.159129149239 -500.156471067681 -0.006365667997 -500.159476950097 -0.003005882416 -500.159504368276 -0.000027418179 -500.159510210336 -0.000005842060 -500.159512816186 -0.000002605850 -500.159512832026 -0.000000015841 -500.159513008297 -0.000000176271 -500.159513031565 -0.000000023267 -500.159513035220 -0.000000003655 -500.159513035322 -0.000000000102 -500.159513035342 -0.000000000020 -500.159513035346 -0.000000000003 -500.159513035 15 4.977453508999e+02 -2.379568785205e+03 7.770708240872e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=35227678. IVT= 69502 IEndB= 69502 NGot= 939524096 MDV= 905369699 LenX= 905369699 LenY= 905352874 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= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523724 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=35180618. 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= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 4.69D-15 1.33D-09 XBig12= 7.25D+01 1.58D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 4.69D-15 1.33D-09 XBig12= 9.40D+00 4.31D-01. 72 vectors produced by pass 2 Test12= 4.69D-15 1.33D-09 XBig12= 1.90D-02 1.44D-02. 72 vectors produced by pass 3 Test12= 4.69D-15 1.33D-09 XBig12= 6.38D-06 2.50D-04. 34 vectors produced by pass 4 Test12= 4.69D-15 1.33D-09 XBig12= 1.97D-10 1.90D-06. 3 vectors produced by pass 5 Test12= 4.69D-15 1.33D-09 XBig12= 1.11D-14 1.77D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 325 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 82.90 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 91.613 -2.939 80.817 2.130 0.522 76.266 133.500 -5.722 130.969 7.846 1.259 123.947 (Enter /mnt/data/applications/G09/g09/l716.exe) PT782.200S Tue Mar 6 21:08:41 2018 -18.76849 -18.76615 -18.73913 -9.95578 -9.94914 -9.94537 -9.92755 -9.89837 -9.89664 -9.88544 -0.94054 -0.92966 -0.90346 -0.72479 -0.71619 -0.63457 -0.60569 -0.57912 -0.54030 -0.48406 -0.46807 -0.45068 -0.41528 -0.41214 -0.40105 -0.39549 -0.38910 -0.37859 -0.34658 -0.33638 -0.32151 -0.31738 -0.29585 -0.28878 -0.28855 -0.25658 -0.25617 -0.22625 -0.21104 -0.20131 0.01421 0.05395 0.07652 0.09098 0.09908 0.11070 0.11219 0.12009 0.12815 0.13173 0.14962 0.15710 0.16143 0.16606 0.17261 0.18254 0.19608 0.20124 0.20362 0.21202 0.22089 0.22454 0.24536 0.26284 0.27168 0.28891 0.30092 0.31920 0.33536 0.33918 0.34562 0.36713 0.37737 0.39356 0.40759 0.40992 0.42914 0.44150 0.46451 0.47557 0.50447 0.51753 0.53828 0.57423 0.62857 0.64822 0.69189 0.72084 0.77688 0.78937 0.82225 0.85934 0.88805 0.89029 0.91723 0.93734 0.96608 0.97383 0.98875 1.01676 1.03971 1.04358 1.08381 1.10571 1.11703 1.13359 1.14131 1.18016 1.18693 1.21495 1.23519 1.25754 1.29403 1.39582 1.43049 1.66308 1.70555 1.77166 22.43043 22.51761 22.58045 22.60549 22.63139 22.66414 22.68437 41.47568 41.51381 41.57067 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O O C C C C C C C H H H H H H H H H H H H H H -0.317570 -0.440613 -0.464200 0.324419 -0.438696 -0.429290 -0.376143 -0.324766 -0.366390 -0.412527 0.234343 0.240897 0.222774 0.198408 0.200944 0.210871 0.180399 0.218955 0.188731 0.235384 0.215092 0.197314 0.348766 0.352898 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O O O C C C C C C C -0.317570 -0.091847 -0.111301 0.324419 0.036544 -0.008108 0.035672 0.074587 0.057725 -0.000120 0.00000 -7.32428544e-01 -1.35772152e+00 -7.63378070e-01 9.16132571e+01 -2.93853696e+00 8.08173541e+01 2.13029741e+00 5.21926027e-01 7.62660086e+01 -18.5019 -0.0012 -0.0008 -0.0002 7.9238 23.8651 87.1891 110.1720 118.3255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 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1.2440 1.5190 1.3508 1.4851 1.3695 1.3260 1.2575 1.3894 1.4360 1.4465 1.4560 1.2612 1.4427 1.0900 1.0817 1.0793 1.0877 1.0778 1.0858 1.0613 1.0619 1.0699 1.0647 1.0608 1.0610 1.1068 1.0960 1.1008 1.1017 1.0981 1.0940 1.0644 1.0669 0.0194 0.0247 0.0278 0.0501 0.0462 0.0462 0.1506 0.1321 0.1130 0.1520 0.3075 0.4118 0.3598 0.2073 0.4511 0.4689 0.9976 0.6874 0.8275 1.1949 0.7311 1.0173 1.3013 1.0697 2.1458 2.2983 1.0111 1.5703 1.5207 1.4893 1.1472 1.2325 1.0015 1.0276 1.2974 1.2163 1.3856 1.3122 1.2761 1.3026 1.4731 1.5302 1.5694 1.5842 1.4256 1.6568 1.3484 1.3596 1.3615 1.3812 1.3811 1.4066 5.4200 5.4553 5.5238 5.5389 5.5688 5.6168 5.8872 5.9629 6.0286 6.0945 6.0895 6.2228 7.7042 8.0726 3.1146 3.4057 4.0072 0.5017 64.4785 83.3289 15.5862 4.4623 2.9042 2.1388 4.5670 0.1227 26.6808 160.4405 6.3628 31.1318 18.6470 8.7734 6.7675 6.0347 1.5910 18.1835 4.1893 56.3974 48.0799 94.0585 8.0344 73.0440 5.8098 11.2127 14.1091 11.5154 13.4384 10.2960 19.2706 1.9770 7.8859 9.2292 3.9203 20.3297 9.0079 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