Gaussian 09 GINC-KIMIK2065 CBGUSER 000231560 EM64L-G09RevD.01 21-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 180.11589999999995 0 1 AuxInfo=1/0/N:14,12,13,10,11,7,9,5,8,4,6,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,9.3/rA:28OOOCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s1;s2s4;s1s2;s4;s6;s3s7;s8;s8;s10;s11;s12s13;s4;s5;s5;s6;s7;s7;s9;s9;s10;s11;s12;s13;s14;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19716.inp" -scrdir="/scratch/" chk=000231560.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000231560 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 2 2 3 3 4 4 4 5 5 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 4 6 5 6 9 28 5 7 15 16 17 8 18 9 19 20 10 11 21 22 12 23 13 24 14 25 14 26 27 1.4535 1.4392 1.4488 1.4407 1.4323 0.9757 1.5463 1.5268 1.1108 1.1014 1.1012 1.5107 1.1077 1.532 1.1139 1.1048 1.4004 1.4006 1.1097 1.1034 1.3976 1.0916 1.3975 1.0912 1.399 1.0889 1.3991 1.0884 1.0887 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 4 5 9 1 1 1 5 5 7 2 2 2 4 4 16 1 1 1 2 2 8 4 4 4 9 9 19 6 6 10 3 3 3 7 7 21 8 8 12 8 8 13 10 10 14 11 11 14 12 12 13 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 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 6 6 28 5 7 15 7 15 15 4 16 17 16 17 17 2 8 18 8 18 18 9 19 20 19 20 20 10 11 11 7 21 22 21 22 22 12 23 23 13 24 24 14 25 25 14 26 26 13 27 27 109.0361 108.3069 110.9088 104.1084 109.6968 103.1533 113.5272 113.1215 112.3162 105.118 107.5145 104.4366 114.1432 114.1082 110.6597 104.6028 112.1803 106.6461 111.7308 106.6567 114.3644 110.9223 110.0092 110.4869 108.503 110.8643 105.9145 120.0619 119.6836 120.2333 110.6506 102.8464 109.2659 111.4628 112.4109 109.774 119.7878 119.6571 120.5519 119.7946 119.5673 120.6365 120.0611 119.8447 120.094 120.0511 119.9147 120.0342 120.0715 119.9529 119.9756 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 6 6 6 4 4 4 6 6 6 5 5 5 28 28 28 1 1 1 7 7 7 15 15 15 1 1 1 5 5 5 15 15 15 1 1 2 2 18 18 4 4 4 19 19 19 20 20 20 6 6 11 11 6 6 10 10 8 8 23 23 8 8 24 24 10 10 25 25 11 11 26 26 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 4 4 4 6 6 6 5 5 5 6 6 6 9 9 9 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 5 7 15 2 8 18 4 16 17 1 8 18 7 21 22 2 16 17 2 16 17 2 16 17 9 19 20 9 19 20 9 19 20 10 11 10 11 10 11 3 21 22 3 21 22 3 21 22 12 23 12 23 13 24 13 24 14 25 14 25 14 26 14 26 13 27 13 27 12 27 12 27 -16.9666 104.8469 -135.2959 28.8639 -92.428 141.6355 18.9502 -103.0238 139.3777 -29.5251 92.0632 -142.2891 -61.8068 179.0492 62.4793 -1.2413 116.3208 -115.0584 -120.4807 -2.9186 125.7022 110.0091 -132.4288 -3.808 63.1203 -56.9325 -173.5208 179.1119 59.059 -57.5292 -50.9719 -171.0248 72.3869 -31.6348 150.0339 -148.7376 32.9311 89.9815 -88.3498 -170.3702 -56.574 67.161 -49.424 64.3722 -171.8928 66.4882 -179.7156 -55.9806 -178.1769 2.4707 0.1451 -179.2073 178.1045 -2.3545 -0.2239 179.3171 0.0689 -179.7605 179.4155 -0.414 0.0886 -179.902 -179.4474 0.5621 -0.2039 179.8589 179.6251 -0.3121 0.1248 -179.938 -179.8846 0.0526 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 162 168 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6328 NPrTT= 32214 LenC2= 5974 LenP2D= 20449. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 9.65D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00108 0.00338 0.00406 0.00567 0.01211 0.01247 0.01556 0.02065 0.02105 0.02107 0.02109 0.02112 0.02116 0.02127 0.02168 0.03597 0.04026 0.04580 0.04743 0.04826 0.04901 0.05661 0.05957 0.06308 0.07961 0.08254 0.08684 0.09251 0.10771 0.11025 0.11555 0.12067 0.13502 0.14078 0.15964 0.15985 0.15999 0.16000 0.16007 0.16500 0.17208 0.20744 0.21105 0.21937 0.22015 0.22043 0.22800 0.23787 0.24064 0.26495 0.28766 0.29668 0.31177 0.31731 0.32472 0.32568 0.32671 0.32942 0.33151 0.33459 0.33521 0.33869 0.34642 0.34688 0.34947 0.34987 0.35078 0.35613 0.36872 0.37884 0.41556 0.41734 0.42245 0.45636 0.45831 0.45945 0.46858 0.52295 RFO step: Lambda=-1.05402091D-08. 1 2 0.00134096 0.00000055 0.00000026 0.00000009 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 2.83584 2.78809 2.79550 2.77754 2.77946 1.87230 2.93157 2.90050 2.09381 2.09509 2.07875 2.89037 2.08599 2.91134 2.08940 2.10083 2.67493 2.67866 2.08041 2.10211 2.67157 2.06915 2.66961 2.07040 2.67216 2.07079 2.67380 2.07096 2.07094 1.87484 1.81082 1.90249 1.81521 1.92318 1.84900 1.99951 1.93446 1.93311 1.81488 1.92693 1.86502 1.93970 1.98555 1.92691 1.84643 1.95591 1.88171 1.95958 1.85411 1.95901 1.95953 1.91358 1.89383 1.90538 1.91267 1.87704 2.11036 2.08491 2.08685 1.96007 1.82897 1.93672 1.92020 1.92471 1.88980 2.09740 2.07825 2.10750 2.09782 2.08045 2.10481 2.09772 2.08997 2.09549 2.09698 2.09145 2.09475 2.08957 2.09701 2.09660 0.02076 2.17176 -2.01959 0.38711 -1.75379 2.36509 0.65612 -1.42578 2.76139 -0.65452 1.48404 -2.65159 -1.08156 3.11757 1.08162 -0.41524 1.65793 -2.43742 -2.51553 -0.44236 1.74548 1.56463 -2.64538 -0.45754 1.08295 -1.03814 -3.08358 3.12226 1.00118 -1.04426 -0.95721 -3.07829 1.15945 -0.43452 2.75680 -2.50985 0.68147 1.68597 -1.40590 -3.09615 -1.06622 1.01719 -0.97038 1.05955 -3.14022 1.08122 3.11114 -1.08862 -3.09720 0.05215 -0.00538 -3.13922 3.09922 -0.05818 0.00667 3.13246 0.00304 -3.13744 3.13674 -0.00374 -0.00561 3.13560 -3.13117 0.01003 -0.00193 3.14054 3.13855 -0.00217 0.00321 -3.13925 -3.13799 0.00273 -0.00001 -0.00004 -0.00002 0.00004 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00003 0.00007 0.00002 0.00000 -0.00008 -0.00002 0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00010 -0.00002 -0.00006 -0.00007 0.00007 0.00009 -0.00003 -0.00001 -0.00014 0.00006 0.00001 0.00002 0.00004 0.00001 0.00005 -0.00003 0.00005 -0.00001 -0.00007 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00003 0.00001 0.00004 -0.00004 -0.00001 -0.00002 -0.00002 0.00000 0.00002 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00119 0.00123 0.00122 -0.00084 -0.00084 -0.00087 0.00062 0.00066 0.00060 0.00011 0.00010 0.00006 -0.00009 -0.00009 -0.00009 -0.00112 -0.00113 -0.00107 -0.00106 -0.00106 -0.00100 -0.00109 -0.00109 -0.00104 0.00002 0.00002 0.00000 -0.00004 -0.00005 -0.00006 -0.00002 -0.00002 -0.00004 0.00082 0.00081 0.00078 0.00077 0.00088 0.00086 -0.00009 -0.00012 -0.00009 -0.00008 -0.00011 -0.00008 -0.00009 -0.00012 -0.00009 -0.00003 -0.00002 -0.00002 0.00000 0.00004 0.00000 0.00002 -0.00001 0.00001 0.00002 -0.00001 0.00000 -0.00001 -0.00002 0.00003 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00003 -0.00010 -0.00003 0.00011 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00004 0.00001 0.00000 0.00002 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 0.00002 0.00001 0.00002 -0.00001 0.00001 0.00004 -0.00004 -0.00001 -0.00004 0.00001 0.00004 0.00002 0.00001 -0.00003 -0.00002 0.00003 0.00005 -0.00002 -0.00003 -0.00001 0.00000 -0.00003 0.00006 -0.00003 0.00005 -0.00003 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00004 0.00010 0.00008 -0.00005 -0.00003 -0.00007 -0.00001 -0.00001 0.00000 0.00002 0.00003 -0.00001 0.00016 0.00017 0.00017 -0.00003 -0.00004 -0.00007 -0.00006 -0.00006 -0.00009 -0.00003 -0.00004 -0.00006 0.00005 0.00012 0.00015 0.00010 0.00017 0.00019 0.00006 0.00013 0.00015 -0.00017 -0.00010 -0.00014 -0.00007 -0.00009 -0.00002 0.00027 0.00027 0.00029 0.00020 0.00020 0.00022 0.00017 0.00017 0.00019 0.00011 0.00006 0.00004 -0.00001 -0.00012 -0.00009 -0.00005 -0.00002 0.00000 -0.00007 0.00005 -0.00002 0.00003 0.00006 -0.00001 0.00002 -0.00003 -0.00003 0.00005 0.00004 0.00001 0.00002 -0.00001 -0.00001 -0.00004 -0.00009 -0.00006 0.00018 0.00002 0.00000 -0.00007 -0.00002 0.00001 0.00001 0.00000 -0.00002 0.00000 -0.00003 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00008 0.00000 -0.00004 -0.00008 0.00008 0.00013 -0.00008 -0.00002 -0.00018 0.00007 0.00006 0.00004 0.00004 -0.00002 0.00003 0.00000 0.00010 -0.00003 -0.00010 0.00000 0.00000 -0.00003 0.00007 -0.00003 0.00002 -0.00002 0.00003 -0.00004 0.00000 -0.00002 -0.00002 -0.00002 0.00001 0.00003 0.00002 0.00000 -0.00001 0.00002 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00123 0.00132 0.00130 -0.00089 -0.00087 -0.00095 0.00062 0.00065 0.00060 0.00013 0.00013 0.00005 0.00007 0.00008 0.00008 -0.00116 -0.00117 -0.00114 -0.00111 -0.00112 -0.00109 -0.00112 -0.00113 -0.00110 0.00007 0.00014 0.00015 0.00006 0.00012 0.00013 0.00004 0.00010 0.00011 0.00065 0.00071 0.00064 0.00070 0.00079 0.00085 0.00018 0.00016 0.00020 0.00012 0.00009 0.00014 0.00008 0.00005 0.00010 0.00008 0.00005 0.00002 -0.00001 -0.00009 -0.00009 -0.00003 -0.00003 0.00001 -0.00005 0.00004 -0.00002 0.00002 0.00004 0.00002 0.00003 -0.00002 -0.00003 0.00005 0.00004 0.00000 0.00001 -0.00001 0.00000 2.83579 2.78800 2.79544 2.77772 2.77948 1.87230 2.93151 2.90048 2.09382 2.09510 2.07875 2.89035 2.08600 2.91131 2.08941 2.10083 2.67493 2.67865 2.08041 2.10211 2.67158 2.06915 2.66961 2.07040 2.67216 2.07079 2.67380 2.07096 2.07094 1.87488 1.81073 1.90249 1.81517 1.92310 1.84908 1.99965 1.93438 1.93309 1.81470 1.92700 1.86508 1.93974 1.98560 1.92689 1.84646 1.95591 1.88181 1.95955 1.85401 1.95901 1.95954 1.91355 1.89390 1.90534 1.91269 1.87701 2.11040 2.08487 2.08685 1.96005 1.82895 1.93669 1.92021 1.92474 1.88982 2.09740 2.07824 2.10752 2.09783 2.08046 2.10479 2.09773 2.08997 2.09549 2.09698 2.09145 2.09475 2.08957 2.09703 2.09659 0.02199 2.17309 -2.01829 0.38622 -1.75466 2.36414 0.65674 -1.42513 2.76200 -0.65439 1.48417 -2.65154 -1.08148 3.11764 1.08170 -0.41640 1.65676 -2.43855 -2.51665 -0.44349 1.74439 1.56351 -2.64651 -0.45864 1.08302 -1.03800 -3.08343 3.12232 1.00130 -1.04413 -0.95717 -3.07819 1.15956 -0.43386 2.75751 -2.50921 0.68216 1.68676 -1.40506 -3.09597 -1.06607 1.01740 -0.97026 1.05964 -3.14008 1.08130 3.11120 -1.08852 -3.09712 0.05219 -0.00537 -3.13923 3.09913 -0.05827 0.00664 3.13243 0.00305 -3.13749 3.13679 -0.00376 -0.00559 3.13563 -3.13115 0.01006 -0.00195 3.14050 3.13859 -0.00214 0.00322 -3.13924 -3.13800 0.00273 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000039 0.000006 0.004801 0.001341 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.603301e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 2 2 3 3 4 4 4 5 5 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 4 6 5 6 9 28 5 7 15 16 17 8 18 9 19 20 10 11 21 22 12 23 13 24 14 25 14 26 27 1.5007 1.4754 1.4793 1.4698 1.4708 0.9908 1.5513 1.5349 1.108 1.1087 1.1 1.5295 1.1039 1.5406 1.1057 1.1117 1.4155 1.4175 1.1009 1.1124 1.4137 1.0949 1.4127 1.0956 1.414 1.0958 1.4149 1.0959 1.0959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 4 5 9 1 1 1 5 5 7 2 2 2 4 4 16 1 1 1 2 2 8 4 4 4 9 9 19 6 6 10 3 3 3 7 7 21 8 8 12 8 8 13 10 10 14 11 11 14 12 12 13 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 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 6 6 28 5 7 15 7 15 15 4 16 17 16 17 17 2 8 18 8 18 18 9 19 20 19 20 20 10 11 11 7 21 22 21 22 22 12 23 23 13 24 24 14 25 25 14 26 26 13 27 27 107.4207 103.7521 109.0047 104.0038 110.1902 105.9399 114.5637 110.8365 110.7592 103.9852 110.4051 106.858 111.1368 113.7637 110.4037 105.7928 112.0656 107.8138 112.2756 106.2329 112.2431 112.2729 109.64 108.5086 109.1699 109.588 107.5462 120.915 119.4567 119.5675 112.3035 104.7925 110.9657 110.0193 110.2779 108.2777 120.1723 119.0752 120.7509 120.1965 119.2008 120.5965 120.1907 119.7465 120.0628 120.1481 119.8314 120.0205 119.7238 120.1501 120.1261 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 6 6 6 4 4 4 6 6 6 5 5 5 28 28 28 1 1 1 7 7 7 15 15 15 1 1 1 5 5 5 15 15 15 1 1 2 2 18 18 4 4 4 19 19 19 20 20 20 6 6 11 11 6 6 10 10 8 8 23 23 8 8 24 24 10 10 25 25 11 11 26 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 4 4 4 6 6 6 5 5 5 6 6 6 9 9 9 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 5 7 15 2 8 18 4 16 17 1 8 18 7 21 22 2 16 17 2 16 17 2 16 17 9 19 20 9 19 20 9 19 20 10 11 10 11 10 11 3 21 22 3 21 22 3 21 22 12 23 12 23 13 24 13 24 14 25 14 25 14 26 14 26 13 27 13 27 12 27 12 1.1892 124.4328 -115.7142 22.1796 -100.4847 135.5094 37.5929 -81.6911 158.2162 -37.5014 85.0291 -151.9247 -61.9687 178.6234 61.9722 -23.7917 94.9923 -139.6536 -144.1295 -25.3455 100.0086 89.6469 -151.5691 -26.215 62.0483 -59.4808 -176.676 178.8924 57.3633 -59.8319 -54.844 -176.3731 66.4317 -24.896 157.9528 -143.8038 39.0451 96.5988 -80.5523 -177.3963 -61.0901 58.281 -55.5987 60.7075 -179.9214 61.9491 178.2554 -62.3736 -177.4565 2.9879 -0.3085 -179.864 177.5721 -3.3335 0.3822 179.4766 0.1741 -179.762 179.7221 -0.214 -0.3214 179.6564 -179.403 0.5747 -0.1105 179.9394 179.8254 -0.1246 0.1841 -179.8658 -179.7936 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 180.11589999999995 AuxInfo=1/0/N:14,12,13,10,11,7,9,5,8,4,6,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,9.3/rA:28OOOCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s1;s2s4;s1s2;s4;s6;s3s7;s8;s8;s10;s11;s12s13;s4;s5;s5;s6;s7;s7;s9;s9;s10;s11;s12;s13;s14;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.278741 0.000000 4.180991 5.784365 0.000000 1.453484 2.378861 3.777308 0.000000 2.366332 1.448847 5.001334 1.546345 0.000000 1.439224 1.440744 5.181832 2.355542 2.342274 0.000000 2.437139 3.510273 2.438536 1.526800 2.570451 3.295600 0.000000 2.448528 2.443302 4.998950 3.190002 3.166753 1.510715 3.498072 0.000000 2.953404 4.698578 1.432348 2.519674 3.918867 4.136844 1.532013 4.323732 0.000000 2.843871 3.683973 4.318813 3.671486 4.127948 2.522445 3.537601 1.400351 3.919274 0.000000 3.689970 2.834293 5.993339 4.162965 3.658127 2.517827 4.413751 1.400572 5.454411 2.428517 0.000000 4.218155 4.818692 4.822678 4.892659 5.234402 3.805447 4.476815 2.420473 4.805567 1.397565 2.799870 0.000000 4.828339 4.206383 6.364449 5.271433 4.873834 3.802375 5.196665 2.420661 6.120969 2.800075 1.397467 2.424030 0.000000 5.040212 5.028401 5.847229 5.576495 5.546628 4.304342 5.224432 2.794019 5.843766 2.422602 2.422494 1.398954 1.399067 0.000000 2.020191 3.090172 4.117130 1.110760 2.230231 3.137876 2.202916 4.185956 2.734975 4.607709 5.206198 5.876176 6.356021 6.642151 0.000000 3.127550 2.067074 4.975027 2.235529 1.101425 2.933844 2.636748 3.266695 4.149566 4.194587 3.444242 5.069697 4.470960 5.187680 3.059206 0.000000 3.118053 2.026662 5.790799 2.234937 1.101210 3.155518 3.376619 4.171770 4.634985 5.186513 4.579212 6.321309 5.834929 6.598733 2.433310 1.811537 0.000000 2.052259 2.053697 6.043134 3.205705 3.197936 1.107712 4.284459 2.211335 4.943364 3.100130 3.083889 4.350683 4.338728 4.850691 3.750432 3.910107 3.788129 0.000000 2.674827 3.471280 2.604928 2.176171 2.820710 3.125578 1.113890 2.845027 2.161235 2.781107 3.623873 3.522810 4.219838 4.177729 3.115065 2.601818 3.817229 4.182602 0.000000 3.396222 4.034810 2.768801 2.175434 2.812552 4.146322 1.104821 4.342318 2.184800 4.488240 5.042490 5.292797 5.770576 5.882526 2.633787 2.620703 3.411169 5.167074 1.770953 0.000000 2.610531 4.675670 1.997444 2.764840 4.217757 3.808083 2.196021 3.976356 1.109673 3.383068 5.251531 4.341832 5.912795 5.532403 3.011989 4.589113 4.998516 4.450392 2.547505 3.114582 0.000000 3.460797 5.211650 2.076562 2.860882 4.298669 4.786773 2.203076 5.222654 1.103416 4.926696 6.372342 5.883717 7.136741 6.924784 2.634077 4.653359 4.792045 5.506839 3.099731 2.536242 1.810352 0.000000 2.517619 4.015962 3.782725 3.471152 4.307468 2.721461 3.319098 2.159960 3.302978 1.091629 3.414612 2.166990 3.891631 3.415510 4.229485 4.559415 5.312176 3.199056 2.824867 4.374668 2.544272 4.245458 0.000000 4.017270 2.508274 6.704872 4.344669 3.472548 2.711987 4.835183 2.158844 6.036859 3.413572 1.091206 3.890999 2.167446 3.415620 5.320087 3.258444 4.205849 3.168707 4.190545 5.339978 5.924320 6.856185 4.309146 0.000000 4.862639 5.775268 4.746815 5.542716 6.088016 4.677905 4.946148 3.407168 4.970883 2.157219 3.888773 1.088912 3.411185 2.161126 6.452055 5.940642 7.180204 5.180403 4.041903 5.763120 4.435471 6.040684 2.494371 4.979884 0.000000 5.785173 4.851381 7.295912 6.130844 5.532049 4.673603 6.072252 3.407317 7.091642 3.888438 2.157423 3.410257 1.088363 2.160137 7.217251 5.015822 6.408281 5.161893 5.094613 6.530510 6.952288 8.095060 4.979989 2.496334 4.310134 0.000000 6.098739 6.086111 6.481685 6.594138 6.563502 5.392957 6.115421 3.882691 6.663836 3.408521 3.408586 2.159425 2.159769 1.088673 7.662573 6.121851 7.613413 5.917356 5.033453 6.706756 6.372128 7.761803 4.314985 4.315613 2.488522 2.487747 0.000000 4.772683 6.135419 0.975693 4.096377 5.174615 5.734115 2.652845 5.561848 2.000276 5.015387 6.426089 5.454554 6.773325 6.334316 4.397400 5.013877 5.884179 6.669209 2.882933 2.573424 2.843060 2.374401 4.607383 7.062378 5.426953 7.626440 6.924220 0.000000 0.8877026 0.5664538 0.3989990 -9.95223 -9.93925 -9.90797 -9.90342 -9.90306 -9.90231 -9.90138 -9.90078 -9.90029 -1.00988 -0.93538 -0.91412 -0.78606 -0.73893 -0.69473 -0.67851 -0.65966 -0.59397 -0.58322 -0.55328 -0.53932 -0.52715 -0.48123 -0.47414 -0.44793 -0.43610 -0.41962 -0.41319 -0.40595 -0.39167 -0.38563 -0.38077 -0.37402 -0.36670 -0.34591 -0.33164 -0.31970 -0.31297 -0.30315 -0.30008 -0.27836 -0.26428 -0.23041 -0.22659 -0.22053 -0.21474 -0.21267 -0.04006 -0.03602 0.04237 0.04622 0.06601 0.08675 0.09219 0.10270 0.10302 0.11112 0.12488 0.13912 0.13979 0.14360 0.14722 0.16000 0.16079 0.16895 0.17313 0.17835 0.18622 0.20355 0.20671 0.22249 0.22828 0.23607 0.24540 0.25143 0.26297 0.27270 0.28507 0.29030 0.29900 0.30426 0.30955 0.33080 0.33578 0.34539 0.36023 0.36493 0.37037 0.37405 0.38214 0.38854 0.39518 0.40335 0.40899 0.41814 0.42543 0.43463 0.43754 0.45329 0.45859 0.47624 0.49804 0.50946 0.52082 0.54139 0.56616 0.59141 0.62327 0.63259 0.65476 0.66489 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2.162200 2.832240 4.347222 1.111713 4.788214 2.181237 4.901788 5.684985 5.865991 6.532929 6.616575 2.551875 2.814159 3.121888 5.305507 1.788723 0.000000 2.679975 4.854554 2.049919 2.813020 4.258105 4.059913 2.178702 4.471447 1.100905 3.982394 5.825002 5.058255 6.605799 6.285435 3.121601 4.498122 5.010870 4.655128 2.510881 3.094794 0.000000 3.389718 5.148263 2.138126 2.799518 4.263127 4.812615 2.190615 5.563589 1.112389 5.412994 6.820915 6.564644 7.764833 7.657364 2.562554 4.691630 4.648610 5.420575 3.098286 2.541047 1.793752 0.000000 2.500747 4.041413 4.472621 3.522427 4.138205 2.757030 3.532227 2.170014 3.771082 1.094948 3.435464 2.186443 3.921415 3.447769 4.396610 4.034438 5.224771 3.295134 2.973899 4.581670 3.057238 4.636301 0.000000 4.112623 2.605315 7.609035 4.547669 3.546355 2.730888 5.423703 2.173695 6.615024 3.436615 1.095608 3.921067 2.184411 3.446965 5.347445 3.332912 4.211475 3.073507 5.004576 5.968829 6.428071 7.208279 4.332677 0.000000 4.903918 5.838618 5.968270 5.703934 5.938821 4.737160 5.420543 3.442991 5.758773 2.176412 3.921352 1.095816 3.440890 2.180097 6.708499 5.428958 7.019053 5.252794 4.495108 6.282906 5.157902 6.782794 2.517319 5.016858 0.000000 5.893950 4.950212 8.582571 6.390440 5.541483 4.721016 6.811056 3.444905 7.925307 3.922436 2.176466 3.440550 1.095905 2.180495 7.368682 4.929126 6.298804 5.114567 6.039618 7.360411 7.660960 8.750968 5.017299 2.515535 4.348045 0.000000 6.192128 6.181365 7.908185 6.841721 6.489041 5.460746 6.812386 3.932168 7.585501 3.444569 3.443732 2.181098 2.181620 1.095895 7.909052 5.790254 7.450091 5.939118 5.838272 7.492744 7.166073 8.581178 4.355343 4.353952 2.513428 2.513242 0.000000 4.895833 6.408634 0.990777 4.131069 5.229388 6.118028 2.703662 6.359131 2.023381 5.917804 7.453581 6.678813 8.069145 7.725894 4.355771 5.152293 5.644305 6.973640 3.019805 2.563221 2.882350 2.417576 5.252452 7.992886 6.678695 9.002744 8.451714 0.000000 1.0105867 0.4385357 0.3420105 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= 167 167 167 167 167 MxSgAt= 28 MxSgA2= 28. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6328 NPrTT= 32214 LenC2= 5895 LenP2D= 20023. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 1.06D-03 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 166 166 166 166 166 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -652.140091880955 -652.202435528448 -0.062343647493 -652.350712286069 -0.148276757620 -652.358012917411 -0.007300631342 -652.362252380320 -0.004239462909 -652.362547082969 -0.000294702649 -652.362574842451 -0.000027759482 -652.362577407639 -0.000002565188 -652.362711426818 -0.000134019179 -652.362711638535 -0.000000211717 -652.362711627364 0.000000011171 -652.362711669578 -0.000000042214 -652.362711670587 -0.000000001010 -652.362711670696 -0.000000000108 -652.362711670726 -0.000000000030 -652.362711671 15 6.498851852377e+02 -3.355568916479e+03 1.137504734087e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288920. IVT= 105294 IEndB= 105294 NGot= 402653184 MDV= 301777585 LenX= 301777585 LenY= 301748920 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.07944719e-01 3.14815352e-01 -9.41248969e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 8 8 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.005633136 -0.010176069 0.026193288 0.017466980 0.021697094 0.006276448 0.003673417 -0.027364515 -0.001960079 -0.009976667 0.002356522 -0.007718475 -0.001505928 0.009793857 -0.005868465 0.003132229 0.002149048 0.005740772 0.002186639 -0.001780036 0.000463697 -0.002130294 0.004735419 0.004452931 0.004912581 0.000801608 0.006317827 -0.005697954 -0.003956404 0.006098644 0.003230078 0.008965589 -0.001697792 -0.001970805 -0.009602969 0.002287312 0.007433844 0.002107990 -0.005562024 0.007119835 -0.007662434 -0.003807256 0.000192033 -0.000296645 -0.007683031 -0.005800390 -0.004007040 -0.005296073 -0.004522175 -0.001520710 -0.004455078 0.002916915 -0.003130052 -0.001878237 -0.004091639 0.002835231 0.002785292 -0.004505481 0.001577110 -0.001908485 -0.002746785 0.007941664 -0.002829736 -0.003111035 0.007489238 0.003986478 -0.001504906 -0.000268332 0.001425019 -0.000281602 0.002598725 -0.000104240 -0.000862376 -0.004400848 0.000743290 0.003998285 0.001241291 -0.003032036 0.003120132 -0.003532094 -0.001791055 -0.005041795 0.001407762 -0.011178936 0.027364515 0.006916994 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -652.373105918737 -652.373132632684 -0.000026713947 -652.373132692155 -0.000000059471 -652.373132727390 -0.000000035235 -652.373132758762 -0.000000031372 -652.373132760274 -0.000000001511 -652.373132760309 -0.000000000035 -652.373132760314 -0.000000000005 -652.373132760 8 6.491886764416e+02 -3.301598659353e+03 1.110918546881e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288920. IVT= 105294 IEndB= 105294 NGot= 402653184 MDV= 301777585 LenX= 301777585 LenY= 301748920 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.780559 -18.772626 -18.758638 -10.002005 -9.966009 -9.956759 -9.943502 -9.915504 -9.909221 -9.908929 -9.908293 -9.907740 -9.907293 -9.906158 -0.990433 -0.924305 -0.902338 -0.779682 -0.736140 -0.692077 -0.675611 -0.659443 -0.593740 -0.579615 -0.549653 -0.536100 -0.525077 -0.476925 -0.468555 -0.445049 -0.440719 -0.419765 -0.408518 -0.402664 -0.388998 -0.383492 -0.377625 -0.373429 -0.367042 -0.339978 -0.326846 -0.322181 -0.316097 -0.305299 -0.303911 -0.282726 -0.270434 -0.230401 -0.227082 -0.225208 -0.219519 -0.215266 -0.044840 -0.040298 0.036669 0.038796 0.048809 0.081226 0.089950 0.090591 0.098371 0.112081 0.119758 0.129356 0.134222 0.139750 0.146334 0.152202 0.156303 0.158401 0.163319 0.170213 0.177403 0.193747 0.198736 0.210588 0.214092 0.230121 0.237639 0.245372 0.252512 0.265877 0.271166 0.279015 0.289581 0.299925 0.304126 0.317552 0.328268 0.338801 0.346698 0.357286 0.357801 0.364192 0.365737 0.377798 0.386917 0.394158 0.403493 0.405803 0.420447 0.428428 0.431758 0.442007 0.452045 0.469892 0.492613 0.493714 0.517681 0.525181 0.533768 0.563089 0.613145 0.620100 0.634327 0.660362 0.670087 0.708007 0.718056 0.756289 0.760402 0.804656 0.833390 0.845559 0.862101 0.884753 0.902544 0.930318 0.940347 0.950750 0.975559 0.984319 0.996137 1.001934 1.017211 1.031551 1.036368 1.057693 1.071478 1.115926 1.116678 1.146381 1.174945 1.187389 1.212855 1.258890 1.267380 1.331541 1.359826 1.402013 1.497428 1.634051 1.713219 1.794287 22.291503 22.440790 22.518839 22.547793 22.554667 22.577919 22.592471 22.646861 22.655912 22.680028 22.777331 41.482408 41.514125 41.551016 29.117328 29.117270 29.119127 15.959524 15.959603 15.957584 15.959982 15.954375 15.956122 15.956009 15.956031 15.956155 15.954958 15.954862 2.258856 2.543327 2.763060 1.499636 1.543510 1.629936 1.612666 1.659822 1.707444 1.688123 1.466004 1.510394 1.560215 1.119096 1.214190 1.399844 1.356639 1.470323 1.360049 1.473479 1.498317 1.381184 1.424312 1.216972 1.321249 1.376715 1.105855 1.667017 1.224406 1.689444 1.546524 2.276659 1.996586 1.537713 1.417306 1.738452 2.189613 2.270469 1.443657 1.374063 1.669641 1.930673 2.102149 1.594691 1.283091 1.326541 1.492680 1.253541 1.194144 1.849527 1.166136 1.365523 1.411150 1.638908 1.487498 1.565836 1.384625 1.572791 1.646204 1.267540 1.597887 1.857042 0.946887 1.672264 1.238644 1.489317 1.363189 1.516710 1.735942 1.353994 1.618802 1.667674 1.373335 1.471682 1.594116 1.988456 1.709948 1.816579 1.757385 1.812324 1.724356 1.752890 1.790800 1.691179 1.610856 1.700849 2.099454 2.152515 2.180055 2.186297 2.238840 1.969943 1.915270 1.803377 1.733345 1.710863 1.747107 2.136556 2.539610 2.206055 2.636300 2.196385 2.184404 2.799001 2.449457 2.546666 2.673757 2.650176 3.032103 2.784141 2.917555 2.835084 2.925543 2.845516 2.941885 2.905879 2.737444 2.845938 2.933911 2.932986 2.986049 2.964404 2.824531 2.906512 3.001482 2.674089 2.677547 2.674027 2.633076 2.744028 2.779963 2.774394 2.859769 3.016351 2.783299 3.196855 2.921433 4.712373 5.019919 5.114200 57.408707 57.412705 57.407833 57.402257 57.405487 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8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 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0.87494 0.89002 0.76720 0.10026 0.05826 0.06797 1.17441 0.81411 0.74646 0.62940 0.81306 0.93214 0.84526 0.10296 0.19149 0.11079 1.17459 0.81385 0.76126 0.58958 0.78549 0.77954 0.91127 0.03959 0.11473 0.16674 1.17429 0.81417 0.72960 0.61805 0.91127 0.87774 0.88228 0.16119 0.10413 0.15812 1.17440 0.81397 0.75804 0.39493 0.87969 0.91170 0.79944 -0.06265 -0.15797 0.14231 1.17442 0.81424 0.74310 0.60483 0.91067 0.78748 0.88025 0.18495 0.09390 0.12679 1.17440 0.81404 0.75303 0.55611 0.91057 0.91068 0.78829 0.17423 0.06460 0.23193 1.17439 0.81406 0.75199 0.55487 0.87614 0.94945 0.78521 0.06458 0.19789 0.19853 1.17442 0.81415 0.75591 0.52000 0.88000 0.93943 0.78333 0.00447 0.15358 0.18935 1.17442 0.81415 0.75581 0.52026 0.89833 0.91480 0.78968 0.15432 -0.03254 0.22975 1.17443 0.81417 0.75641 0.53246 0.89399 0.92094 0.78512 0.11419 0.03720 0.20829 0.51715 0.26066 0.51261 0.27268 0.51503 0.25007 0.51582 0.23026 0.50931 0.24916 0.51054 0.29531 0.51480 0.23936 0.51472 0.30543 0.51202 0.22554 0.51296 0.22820 0.51570 0.25413 0.51592 0.25646 0.51581 0.25482 0.49169 0.17880 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O O O C C C C C C C C C C C H H H H H H H H H H H H H H -0.290013 -0.246356 -0.434704 -0.036134 -0.360088 -0.136644 -0.430833 0.346141 -0.320627 -0.377878 -0.367113 -0.214648 -0.218972 -0.237186 0.222193 0.214704 0.234905 0.253920 0.241533 0.194148 0.245835 0.179854 0.262439 0.258834 0.230175 0.227619 0.229379 0.329517 0.00000 -2.01064785e-01 4.67592231e-01 -9.33321243e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5111 1.1885 -2.3723 2.7021 -73.1180 -89.0208 -81.6683 -9.7826 4.9799 -1.6299 8.1510 -7.7518 -0.3993 -9.7826 4.9799 -1.6299 20.1065 -9.3287 -19.9421 39.7280 23.6118 -47.3023 -3.3139 -0.7217 -8.9292 1.0464 -2595.3904 -1175.5578 -329.8849 -92.7638 5.6840 -121.3820 -56.0389 -13.6672 -15.8097 -707.2181 -492.5332 -224.5068 31.2367 -4.9706 31.9196 0 -652.3731328 6.614E-9 1.275E-5 6.0600968,-5.7632504,-0.2968464,-7.2731001,3.7024662,-1.2117643 C01 [X(C11H14O3)] -0.2010648 0.4675922 -0.9333212 @ 0.000025490 0.000017581 -0.000003325 -0.000023612 0.000034793 -0.000020978 -0.000006489 0.000002821 0.000015085 0.000026338 -0.000000466 0.000022618 0.000019884 0.000006736 0.000012261 -0.000029199 -0.000059037 0.000021031 -0.000025316 0.000006476 0.000015734 0.000013821 0.000008530 -0.000013686 0.000010436 0.000012537 0.000001379 0.000001307 -0.000012520 0.000000115 -0.000010562 0.000000271 -0.000001788 -0.000006092 -0.000001944 -0.000008069 0.000003763 -0.000010187 -0.000011593 0.000001630 -0.000001628 -0.000013153 0.000004592 -0.000000195 0.000011661 -0.000001124 0.000002992 -0.000005445 0.000001231 0.000001097 -0.000000495 0.000007854 -0.000000812 -0.000003864 -0.000002259 0.000000349 0.000002772 -0.000001757 0.000000060 0.000002652 0.000002811 0.000001934 0.000005669 -0.000003237 0.000002054 0.000011060 0.000000517 -0.000000261 -0.000005239 0.000002652 -0.000005509 -0.000007642 -0.000002185 -0.000003581 -0.000007025 -0.000001916 -0.000004462 -0.000011457 -0.000003512 -0.000004156 -0.000014260 -0.000005065 0.000006526 0.000005982 180.11589999999995 AuxInfo=1/0/N:14,12,13,10,11,7,9,5,8,4,6,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,9.3/rA:28OOOCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s1;s2s4;s1s2;s4;s6;s3s7;s8;s8;s10;s11;s12s13;s4;s5;s5;s6;s7;s7;s9;s9;s10;s11;s12;s13;s14;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000231560 EM64L-G09RevD.01 21-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C11H14O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 180.11589999999995 0 1 AuxInfo=1/0/N:14,12,13,10,11,7,9,5,8,4,6,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,9.3/rA:28OOOCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s1;s2s4;s1s2;s4;s6;s3s7;s8;s8;s10;s11;s12s13;s4;s5;s5;s6;s7;s7;s9;s9;s10;s11;s12;s13;s14;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20409.inp" -scrdir="/scratch/" chk=000231560-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000231560 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000296 0.000072 0.105946 0.032764 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.432702e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 889.1183027459 168 392 168 52 52 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 180.11589999999995 AuxInfo=1/0/N:14,12,13,10,11,7,9,5,8,4,6,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,9.3/rA:28OOOCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s1;s2s4;s1s2;s4;s6;s3s7;s8;s8;s10;s11;s12s13;s4;s5;s5;s6;s7;s7;s9;s9;s10;s11;s12;s13;s14;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.348939 0.000000 4.341347 6.109690 0.000000 1.500662 2.388345 3.862151 0.000000 2.405260 1.479315 5.096430 1.551322 0.000000 1.475394 1.469811 5.609173 2.398852 2.320016 0.000000 2.489533 3.707233 2.501352 1.534880 2.596560 3.530098 0.000000 2.492330 2.490805 5.807586 3.323308 3.079216 1.529518 3.955963 0.000000 3.014342 4.857586 1.470826 2.553793 3.960244 4.374709 1.540616 4.853670 0.000000 2.869460 3.729438 5.240485 3.794872 3.986171 2.562762 3.956365 1.415511 4.537456 0.000000 3.775507 2.918034 6.992348 4.368430 3.650916 2.545790 5.023882 1.417483 6.106581 2.448081 0.000000 4.270527 4.884914 6.022286 5.070108 5.105175 3.859938 5.015611 2.452324 5.590539 1.413736 2.825541 0.000000 4.924250 4.297107 7.594091 5.511242 4.846932 3.848289 5.892688 2.453432 6.923324 2.826536 1.412696 2.446535 0.000000 5.126403 5.116769 7.169716 5.808158 5.468792 4.364938 5.893231 2.836273 6.705479 2.451282 2.450606 1.414048 1.414912 0.000000 2.095927 2.901402 4.167062 1.107997 2.203874 3.076635 2.188393 4.256914 2.777171 4.771793 5.292523 6.098462 6.512688 6.860261 0.000000 2.967697 2.135690 5.059747 2.208200 1.108674 2.756199 2.666952 2.938142 4.168356 3.716744 3.302753 4.604976 4.276773 4.845843 3.086274 0.000000 3.305611 2.083810 5.669462 2.234275 1.100028 3.248173 3.222063 4.113574 4.552006 5.081931 4.520615 6.175591 5.721597 6.453220 2.433360 1.813722 0.000000 2.095655 2.070254 6.403856 3.227973 3.226846 1.103861 4.461086 2.199127 5.105787 3.155537 3.024290 4.399435 4.306246 4.866349 3.647512 3.793166 3.996081 0.000000 2.730638 3.821115 2.719821 2.172359 2.828419 3.486793 1.105664 3.462426 2.171333 3.260212 4.449646 4.125325 5.115880 4.982069 3.098017 2.498223 3.641765 4.505901 0.000000 3.441978 4.192342 2.777891 2.162200 2.832240 4.347222 1.111714 4.788215 2.181238 4.901788 5.684985 5.865992 6.532929 6.616576 2.551876 2.814159 3.121889 5.305507 1.788724 0.000000 2.679975 4.854553 2.049919 2.813019 4.258104 4.059912 2.178701 4.471446 1.100905 3.982394 5.825001 5.058254 6.605798 6.285434 3.121601 4.498121 5.010870 4.655127 2.510880 3.094794 0.000000 3.389718 5.148262 2.138126 2.799518 4.263126 4.812615 2.190614 5.563589 1.112388 5.412994 6.820915 6.564644 7.764833 7.657364 2.562554 4.691629 4.648609 5.420575 3.098286 2.541047 1.793753 0.000000 2.500747 4.041413 4.472620 3.522427 4.138205 2.757030 3.532226 2.170015 3.771082 1.094948 3.435464 2.186443 3.921416 3.447769 4.396610 4.034438 5.224771 3.295133 2.973899 4.581670 3.057238 4.636300 0.000000 4.112623 2.605315 7.609034 4.547669 3.546355 2.730888 5.423703 2.173695 6.615024 3.436615 1.095608 3.921067 2.184412 3.446965 5.347445 3.332911 4.211475 3.073508 5.004576 5.968829 6.428070 7.208279 4.332677 0.000000 4.903918 5.838618 5.968270 5.703934 5.938821 4.737160 5.420543 3.442991 5.758773 2.176412 3.921351 1.095816 3.440890 2.180097 6.708499 5.428957 7.019053 5.252793 4.495107 6.282906 5.157902 6.782793 2.517319 5.016858 0.000000 5.893950 4.950212 8.582571 6.390441 5.541484 4.721017 6.811056 3.444905 7.925308 3.922437 2.176466 3.440551 1.095906 2.180495 7.368683 4.929126 6.298804 5.114568 6.039619 7.360412 7.660960 8.750968 5.017299 2.515535 4.348045 0.000000 6.192128 6.181365 7.908185 6.841721 6.489042 5.460746 6.812386 3.932168 7.585502 3.444569 3.443731 2.181099 2.181620 1.095895 7.909052 5.790254 7.450091 5.939118 5.838272 7.492744 7.166073 8.581178 4.355344 4.353951 2.513429 2.513242 0.000000 4.895834 6.408634 0.990776 4.131069 5.229388 6.118027 2.703662 6.359131 2.023381 5.917804 7.453581 6.678812 8.069145 7.725894 4.355771 5.152293 5.644305 6.973639 3.019805 2.563221 2.882350 2.417576 5.252452 7.992886 6.678694 9.002745 8.451714 0.000000 C11H14O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 180.11589999999995 AuxInfo=1/0/N:14,12,13,10,11,7,9,5,8,4,6,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,9.3/rA:28OOOCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s1;s2s4;s1s2;s4;s6;s3s7;s8;s8;s10;s11;s12s13;s4;s5;s5;s6;s7;s7;s9;s9;s10;s11;s12;s13;s14;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0105867 0.4385357 0.3420105 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6328 NPrTT= 32214 LenC2= 5895 LenP2D= 20023. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 1.06D-03 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 166 166 166 166 166 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -652.164255668644 -652.219031883732 -0.054776215087 -652.358405798698 -0.139373914967 -652.368050707620 -0.009644908922 -652.372683387054 -0.004632679433 -652.373093776528 -0.000410389475 -652.373124080642 -0.000030304114 -652.373127448367 -0.000003367725 -652.373128471560 -0.000001023194 -652.373128717803 -0.000000246243 -652.373128721871 -0.000000004068 -652.373128794296 -0.000000072424 -652.373128795706 -0.000000001410 -652.373128795844 -0.000000000138 -652.373128795886 -0.000000000043 -652.373128796 15 6.491887135631e+02 -3.301598913755e+03 1.110918768650e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=103289200. IVT= 105574 IEndB= 105574 NGot= 402653184 MDV= 301777305 LenX= 301777305 LenY= 301748640 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652732 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=103191902. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 6.93D-15 1.15D-09 XBig12= 2.04D+02 5.76D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 6.93D-15 1.15D-09 XBig12= 4.74D+01 9.60D-01. 84 vectors produced by pass 2 Test12= 6.93D-15 1.15D-09 XBig12= 2.39D-01 5.97D-02. 84 vectors produced by pass 3 Test12= 6.93D-15 1.15D-09 XBig12= 5.56D-05 6.35D-04. 52 vectors produced by pass 4 Test12= 6.93D-15 1.15D-09 XBig12= 8.41D-09 7.61D-06. 3 vectors produced by pass 5 Test12= 6.93D-15 1.15D-09 XBig12= 7.27D-13 7.75D-08. 2 vectors produced by pass 6 Test12= 6.93D-15 1.15D-09 XBig12= 3.46D-16 3.04D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 393 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 120.15 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 141.487 -5.986 128.848 11.079 3.365 90.124 223.847 -5.491 243.920 35.352 10.350 159.414 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1230S 2017-12-21T09:27:16.000+01:00 -18.78053 -18.77263 -18.75862 -10.00200 -9.96602 -9.95675 -9.94350 -9.91551 -9.90922 -9.90893 -9.90829 -9.90774 -9.90729 -9.90616 -0.99042 -0.92430 -0.90233 -0.77968 -0.73614 -0.69208 -0.67561 -0.65945 -0.59374 -0.57961 -0.54965 -0.53610 -0.52508 -0.47692 -0.46855 -0.44505 -0.44072 -0.41976 -0.40852 -0.40266 -0.38900 -0.38349 -0.37763 -0.37343 -0.36704 -0.33998 -0.32685 -0.32218 -0.31610 -0.30530 -0.30391 -0.28272 -0.27043 -0.23040 -0.22708 -0.22520 -0.21951 -0.21526 -0.04485 -0.04030 0.03667 0.03879 0.04881 0.08122 0.08995 0.09059 0.09837 0.11208 0.11975 0.12935 0.13422 0.13975 0.14633 0.15220 0.15631 0.15840 0.16333 0.17022 0.17741 0.19375 0.19875 0.21060 0.21410 0.23012 0.23765 0.24537 0.25253 0.26588 0.27118 0.27900 0.28958 0.29993 0.30413 0.31754 0.32827 0.33880 0.34669 0.35729 0.35781 0.36420 0.36573 0.37779 0.38691 0.39415 0.40351 0.40579 0.42045 0.42844 0.43176 0.44201 0.45205 0.46991 0.49260 0.49368 0.51767 0.52520 0.53377 0.56307 0.61313 0.62009 0.63432 0.66035 0.67009 0.70799 0.71806 0.75631 0.76042 0.80467 0.83339 0.84556 0.86210 0.88474 0.90255 0.93031 0.94035 0.95075 0.97556 0.98431 0.99613 1.00193 1.01722 1.03152 1.03635 1.05769 1.07147 1.11594 1.11668 1.14638 1.17494 1.18740 1.21286 1.25890 1.26738 1.33154 1.35982 1.40201 1.49742 1.63405 1.71321 1.79429 22.29150 22.44079 22.51884 22.54779 22.55467 22.57792 22.59247 22.64686 22.65591 22.68002 22.77733 41.48242 41.51415 41.55101 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O O O C C C C C C C C C C C H H H H H H H H H H H H H H -0.290010 -0.246363 -0.434678 -0.036183 -0.360103 -0.136681 -0.430720 0.345878 -0.320790 -0.377596 -0.367009 -0.214647 -0.218970 -0.237141 0.222170 0.214724 0.234914 0.253977 0.241526 0.194128 0.245885 0.179898 0.262380 0.258757 0.230171 0.227619 0.229364 0.329503 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O O O C C C C C C C C C C C -0.290010 -0.246363 -0.105175 0.185987 0.089534 0.117295 0.004933 0.345878 0.104994 -0.115216 -0.108253 0.015524 0.008649 -0.007778 0.00000 2.23897720e-01 -3.95745450e-01 -9.60905090e-01 1.41487443e+02 -5.98627597e+00 1.28847893e+02 1.10791551e+01 3.36498060e+00 9.01238723e+01 -10.2701 -7.5095 -0.0010 -0.0009 -0.0008 8.2555 19.5668 35.9658 81.2247 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.1695 35.9145 81.2033 95.9550 109.9978 153.5879 185.0302 217.4200 296.2319 322.0493 336.4250 365.1226 403.5772 435.2235 456.9193 481.1879 605.0494 613.6002 639.4009 706.2101 719.6454 738.6100 763.8296 823.4268 845.9375 861.3815 871.3764 914.4610 938.2478 940.6712 971.4420 987.6642 989.1671 998.9737 1003.8186 1024.9687 1035.0674 1044.3763 1079.3332 1089.4422 1103.2579 1161.2251 1171.4101 1181.3098 1190.7551 1204.9682 1240.2511 1258.0198 1280.0030 1295.9781 1306.6590 1313.4180 1322.0909 1341.6791 1363.0545 1382.3061 1387.9088 1433.4384 1450.2650 1468.4220 1477.0465 1482.2010 1591.8818 1611.7785 2949.5963 2963.3931 2983.7872 2996.0415 3043.2264 3053.6287 3101.5984 3108.1378 3124.3151 3134.2548 3147.0178 3156.4848 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