Gaussian 09 GINC-KIMIK2029 CBGUSER 000138520 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 240.16939999999988 0 1 AuxInfo=1/0/N:18,19,14,16,15,17,10,12,11,13,6,7,4,5,8,9,2,3,1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.1,18.1/rA:31OO1O1CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;s4;s5;s1s2s4;s1s3s5;s6;s7;s6;s7;s10;s11;s12;s13;s14s16;s15s17;s4;s5;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14974.inp" -scrdir="/scratch/" chk=000138520.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000138520 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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 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 0 0 0 0 0 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 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 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 R30 R31 R32 R33 1 1 2 3 4 4 4 4 5 5 5 6 6 7 7 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 8 9 8 9 5 6 8 20 7 9 21 10 12 11 13 14 22 15 23 16 24 17 25 18 26 19 27 18 28 19 29 30 31 1.3643 1.3645 1.2213 1.2212 1.5271 1.4917 1.5013 1.0986 1.4896 1.5022 1.0985 1.3948 1.3949 1.3959 1.396 1.3949 1.0867 1.3948 1.0868 1.3949 1.0861 1.3949 1.0862 1.395 1.0861 1.3949 1.0861 1.3949 1.0861 1.3949 1.0861 1.086 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A52 A53 A54 A55 8 5 5 5 6 6 8 4 4 4 7 7 9 4 4 10 5 5 11 1 1 2 1 1 3 6 6 14 7 7 15 6 6 16 7 7 17 10 10 18 11 11 19 12 12 18 13 13 19 14 14 16 15 15 17 1 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 9 6 8 20 8 20 20 7 9 21 9 21 21 10 12 12 11 13 13 2 4 4 3 5 5 14 22 22 15 23 23 16 24 24 17 25 25 18 26 26 19 27 27 18 28 28 19 29 29 16 30 30 17 31 31 111.2601 112.2759 102.4852 112.5137 112.2008 110.7934 106.1594 112.3661 102.3458 112.4891 112.3088 110.7998 106.1045 120.0009 119.9979 120.0013 120.0755 120.072 119.8526 124.4204 108.9865 126.5212 124.4595 109.0405 126.4343 119.998 120.7633 119.2386 120.0684 120.7063 119.2252 120.0062 122.2172 117.7454 120.0763 122.1584 117.7344 120.0014 120.0072 119.9914 120.0123 119.9976 119.9901 119.9951 120.0331 119.9701 120.0009 120.0325 119.9649 119.9981 120.0053 119.9965 119.9895 120.005 120.0054 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 9 9 8 8 6 6 6 8 8 8 20 20 20 5 5 8 8 20 20 5 5 6 6 20 20 4 4 9 9 21 21 4 4 7 7 21 21 4 4 12 12 4 4 10 10 5 5 13 13 5 5 11 11 6 6 22 22 7 7 23 23 6 6 24 24 7 7 25 25 10 10 26 26 11 11 27 27 12 12 28 28 13 13 29 29 1 1 1 1 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 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 8 8 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 2 4 3 5 7 9 21 7 9 21 7 9 21 10 12 10 12 10 12 1 2 1 2 1 2 11 13 11 13 11 13 1 3 1 3 1 3 14 22 14 22 16 24 16 24 15 23 15 23 17 25 17 25 18 26 18 26 19 27 19 27 18 28 18 28 19 29 19 29 16 30 16 30 17 31 17 31 14 30 14 30 15 31 15 31 -174.7438 8.1682 -174.6667 8.1194 -95.3878 143.9314 30.4819 144.0202 23.3394 -90.1101 30.4204 -90.2605 156.2901 95.1786 -84.8089 -150.0179 29.9945 -31.5602 148.4523 -20.2683 162.7209 -140.9122 42.077 97.9265 -79.0843 95.2306 -84.757 -150.0142 29.9982 -31.5509 148.4615 -20.2166 162.6388 -140.9371 41.9183 97.8663 -79.2783 -179.9922 0.1201 -0.0046 -179.8924 -179.9986 2.0809 0.0138 -177.9066 -179.9923 0.1117 -0.0047 -179.9007 -179.9977 2.0676 0.0147 -177.92 -0.0092 179.9843 179.8802 -0.1262 -0.0046 179.9829 179.8929 -0.1196 -0.0092 -179.5307 178.0029 -1.5185 -0.0154 -179.5333 178.0092 -1.5086 0.0138 179.8938 -179.9797 -0.0997 0.0039 179.9 -179.9836 -0.0876 -0.0046 -179.8846 179.5171 -0.3629 0.0061 -179.89 179.5243 -0.3718 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 183 186 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 31 31 31 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= 9591 NPrTT= 49890 LenC2= 8748 LenP2D= 29239. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 8.74D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 183 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00170 0.00801 0.00892 0.01392 0.01640 0.01644 0.02026 0.02146 0.02148 0.02152 0.02154 0.02155 0.02156 0.02156 0.02156 0.02156 0.02156 0.02157 0.02157 0.02162 0.02200 0.02331 0.02388 0.03335 0.04145 0.04925 0.05384 0.05589 0.06508 0.06963 0.13219 0.15503 0.15853 0.15983 0.15996 0.15999 0.16000 0.16000 0.16000 0.16002 0.16016 0.16058 0.18654 0.20695 0.22000 0.22001 0.22010 0.22077 0.23465 0.23682 0.24530 0.24981 0.25010 0.25090 0.25986 0.29783 0.30729 0.32890 0.33400 0.33848 0.34326 0.35179 0.35194 0.35244 0.35264 0.35267 0.35269 0.35272 0.35277 0.35280 0.35464 0.36652 0.42147 0.42185 0.42411 0.42698 0.45537 0.46357 0.46432 0.46459 0.46473 0.46481 0.46797 0.48452 0.50522 0.93687 0.94820 RFO step: Lambda=-8.02403947D-09. 1 2 0.00013458 0.00000001 0.00000009 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 R30 R31 R32 R33 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 A52 A53 A54 A55 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 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 2.73717 2.73717 2.32532 2.32533 2.96853 2.87370 2.90209 2.09607 2.87372 2.90207 2.09608 2.67707 2.68026 2.67709 2.68025 2.66915 2.07264 2.66914 2.07265 2.66748 2.07258 2.66750 2.07257 2.67089 2.07002 2.67090 2.07002 2.67311 2.07017 2.67310 2.07017 2.07020 2.07020 1.92509 2.00121 1.81667 1.87826 2.01151 1.90067 1.84496 2.00118 1.81668 1.87824 2.01159 1.90066 1.84493 2.08580 2.11805 2.07824 2.08570 2.11814 2.07824 2.10789 1.89619 2.27856 2.10788 1.89619 2.27857 2.10475 2.08825 2.09018 2.10475 2.08825 2.09018 2.10095 2.09834 2.08362 2.10095 2.09834 2.08362 2.09542 2.09104 2.09672 2.09543 2.09104 2.09672 2.09876 2.09039 2.09400 2.09877 2.09037 2.09400 2.08825 2.09813 2.09679 2.08825 2.09813 2.09679 -3.05374 0.11962 -3.05380 0.11966 -1.50180 2.56804 0.61551 2.56812 0.35477 -1.59775 0.61556 -1.59779 2.73287 1.66637 -1.42449 -2.50772 0.68460 -0.43867 2.75365 -0.29937 2.87816 -2.50618 0.67134 1.67718 -1.42848 1.66498 -1.42578 -2.50906 0.68336 -0.44000 2.75242 -0.29939 2.87824 -2.50622 0.67140 1.67713 -1.42843 -3.09120 0.04695 0.00082 3.13897 3.09065 -0.07628 -0.00042 3.11583 -3.09108 0.04705 0.00085 3.13898 3.09053 -0.07644 -0.00044 3.11577 0.00030 -3.13754 -3.13785 0.00750 0.00029 -3.13755 -3.13784 0.00751 -0.00110 3.13078 -3.11757 0.01431 -0.00110 3.13078 -3.11753 0.01436 -0.00182 -3.13612 3.13601 0.00171 -0.00183 -3.13612 3.13599 0.00170 0.00222 3.13652 -3.12964 0.00467 0.00224 3.13654 -3.12962 0.00467 0.00000 0.00000 0.00001 0.00001 0.00003 -0.00002 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 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 0.00001 0.00000 0.00000 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0.00000 -0.00006 -0.00006 -0.00013 0.00006 0.00001 0.00006 0.00001 -0.00003 -0.00002 -0.00003 -0.00002 0.00006 0.00000 0.00006 0.00001 -0.00003 -0.00001 -0.00003 -0.00001 -0.00009 0.00000 -0.00004 0.00006 -0.00010 0.00000 -0.00004 0.00006 0.00003 0.00003 0.00002 0.00002 0.00003 0.00003 0.00002 0.00002 0.00009 0.00000 -0.00001 -0.00010 0.00010 0.00000 0.00000 -0.00010 -0.00006 0.00004 -0.00006 0.00004 -0.00006 0.00003 -0.00006 0.00003 -0.00002 -0.00002 0.00001 0.00001 0.00012 -0.00008 -0.00001 0.00001 -0.00007 -0.00001 0.00001 0.00003 0.00001 0.00003 0.00001 -0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00003 -0.00003 0.00003 0.00007 -0.00006 0.00001 -0.00003 -0.00002 0.00003 0.00006 -0.00006 0.00000 0.00002 -0.00002 0.00000 0.00002 -0.00002 0.00002 0.00002 -0.00005 0.00002 0.00003 -0.00005 0.00001 -0.00003 0.00003 0.00000 -0.00003 0.00003 0.00001 -0.00005 0.00003 0.00001 -0.00005 0.00003 0.00000 0.00001 -0.00002 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00003 0.00005 0.00000 0.00007 0.00005 0.00014 0.00005 0.00003 0.00012 0.00014 0.00012 0.00021 0.00004 0.00006 0.00003 0.00006 0.00002 0.00004 -0.00004 -0.00002 -0.00005 -0.00003 -0.00010 -0.00009 0.00006 0.00009 0.00005 0.00008 0.00004 0.00006 -0.00002 -0.00007 -0.00003 -0.00008 -0.00008 -0.00013 0.00011 0.00006 0.00009 0.00003 -0.00007 -0.00011 -0.00004 -0.00009 0.00011 0.00005 0.00008 0.00003 -0.00006 -0.00011 -0.00004 -0.00008 -0.00012 0.00001 -0.00006 0.00006 -0.00012 0.00001 -0.00007 0.00006 0.00003 0.00003 0.00008 0.00008 0.00003 0.00003 0.00008 0.00008 0.00010 0.00000 -0.00002 -0.00013 0.00011 0.00000 -0.00002 -0.00013 -0.00006 0.00004 -0.00006 0.00004 -0.00007 0.00004 -0.00007 0.00004 2.73716 2.73716 2.32533 2.32534 2.96864 2.87362 2.90208 2.09609 2.87365 2.90206 2.09610 2.67710 2.68027 2.67712 2.68026 2.66913 2.07264 2.66912 2.07264 2.66748 2.07258 2.66749 2.07257 2.67091 2.07002 2.67091 2.07002 2.67309 2.07017 2.67308 2.07017 2.07020 2.07020 1.92508 2.00122 1.81664 1.87823 2.01154 1.90073 1.84490 2.00119 1.81665 1.87821 2.01162 1.90072 1.84487 2.08580 2.11807 2.07822 2.08570 2.11816 2.07822 2.10791 1.89622 2.27852 2.10790 1.89622 2.27853 2.10475 2.08822 2.09021 2.10475 2.08822 2.09021 2.10096 2.09830 2.08365 2.10096 2.09830 2.08365 2.09542 2.09105 2.09670 2.09543 2.09105 2.09670 2.09875 2.09039 2.09400 2.09876 2.09038 2.09401 2.08825 2.09812 2.09679 2.08825 2.09812 2.09679 -3.05373 0.11965 -3.05375 0.11966 -1.50173 2.56809 0.61565 2.56817 0.35480 -1.59763 0.61570 -1.59767 2.73308 1.66641 -1.42443 -2.50769 0.68466 -0.43865 2.75370 -0.29940 2.87814 -2.50623 0.67131 1.67708 -1.42856 1.66504 -1.42570 -2.50901 0.68344 -0.43996 2.75249 -0.29941 2.87816 -2.50625 0.67132 1.67705 -1.42857 -3.09109 0.04701 0.00091 3.13901 3.09058 -0.07639 -0.00047 3.11574 -3.09097 0.04711 0.00094 3.13902 3.09047 -0.07655 -0.00049 3.11568 0.00018 -3.13753 -3.13791 0.00756 0.00017 -3.13754 -3.13791 0.00757 -0.00107 3.13081 -3.11749 0.01439 -0.00107 3.13081 -3.11745 0.01443 -0.00172 -3.13612 3.13598 0.00158 -0.00172 -3.13612 3.13597 0.00158 0.00216 3.13656 -3.12970 0.00471 0.00217 3.13658 -3.12969 0.00471 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000028 0.000005 0.000455 0.000135 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.077117e-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 R30 R31 R32 R33 1 1 2 3 4 4 4 4 5 5 5 6 6 7 7 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 8 9 8 9 5 6 8 20 7 9 21 10 12 11 13 14 22 15 23 16 24 17 25 18 26 19 27 18 28 19 29 30 31 1.4484 1.4485 1.2305 1.2305 1.5709 1.5207 1.5357 1.1092 1.5207 1.5357 1.1092 1.4166 1.4183 1.4167 1.4183 1.4125 1.0968 1.4124 1.0968 1.4116 1.0968 1.4116 1.0968 1.4134 1.0954 1.4134 1.0954 1.4145 1.0955 1.4145 1.0955 1.0955 1.0955 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A52 A53 A54 A55 8 5 5 5 6 6 8 4 4 4 7 7 9 4 4 10 5 5 11 1 1 2 1 1 3 6 6 14 7 7 15 6 6 16 7 7 17 10 10 18 11 11 19 12 12 18 13 13 19 14 14 16 15 15 17 1 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 9 6 8 20 8 20 20 7 9 21 9 21 21 10 12 12 11 13 13 2 4 4 3 5 5 14 22 22 15 23 23 16 24 24 17 25 25 18 26 26 19 27 27 18 28 28 19 29 29 16 30 30 17 31 31 110.2994 114.661 104.0875 107.6164 115.2511 108.9003 105.7086 114.6592 104.0881 107.6151 115.2556 108.8996 105.707 119.5074 121.3553 119.0746 119.5021 121.3606 119.0744 120.7731 108.644 130.552 120.7724 108.6438 130.5527 120.5931 119.6479 119.7587 120.5931 119.648 119.7586 120.3755 120.2261 119.3826 120.3753 120.2261 119.3828 120.0588 119.8078 120.133 120.0591 119.8076 120.133 120.2499 119.7704 119.9774 120.2504 119.7696 119.9776 119.648 120.2137 120.1369 119.6476 120.2138 120.1372 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 9 9 8 8 6 6 6 8 8 8 20 20 20 5 5 8 8 20 20 5 5 6 6 20 20 4 4 9 9 21 21 4 4 7 7 21 21 4 4 12 12 4 4 10 10 5 5 13 13 5 5 11 11 6 6 22 22 7 7 23 23 6 6 24 24 7 7 25 25 10 10 26 26 11 11 27 27 12 12 28 28 13 13 29 1 1 1 1 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 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 8 8 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 2 4 3 5 7 9 21 7 9 21 7 9 21 10 12 10 12 10 12 1 2 1 2 1 2 11 13 11 13 11 13 1 3 1 3 1 3 14 22 14 22 16 24 16 24 15 23 15 23 17 25 17 25 18 26 18 26 19 27 19 27 18 28 18 28 19 29 19 29 16 30 16 30 17 31 17 31 14 30 14 30 15 31 15 -174.9666 6.8538 -174.9697 6.856 -86.0468 147.1376 35.2661 147.1427 20.3271 -91.5444 35.2691 -91.5465 156.582 95.4759 -81.6173 -143.682 39.2248 -25.134 157.7728 -17.1524 164.9062 -143.5935 38.4651 96.0956 -81.8458 95.3963 -81.6914 -143.7585 39.1539 -25.2102 157.7021 -17.1538 164.9108 -143.5961 38.4685 96.0924 -81.8431 -177.1127 2.69 0.0472 179.8499 177.0812 -4.3706 -0.0243 178.524 -177.1058 2.696 0.0488 179.8506 177.0743 -4.3799 -0.0255 178.5202 0.0172 -179.7678 -179.7853 0.4297 0.0164 -179.7684 -179.7851 0.4301 -0.063 179.3804 -178.6234 0.8199 -0.0631 179.3805 -178.6211 0.8225 -0.1043 -179.6863 179.6799 0.098 -0.1049 -179.6866 179.6792 0.0976 0.1273 179.7096 -179.3149 0.2674 0.1283 179.7103 -179.3142 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 240.16939999999988 AuxInfo=1/0/N:18,19,14,16,15,17,10,12,11,13,6,7,4,5,8,9,2,3,1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.1,18.1/rA:31OO1O1CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;s4;s5;s1s2s4;s1s3s5;s6;s7;s6;s7;s10;s11;s12;s13;s14s16;s15s17;s4;s5;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.288429 0.000000 2.288841 4.528750 0.000000 2.334121 2.434747 3.537131 0.000000 2.335728 3.539198 2.434519 1.527090 0.000000 3.554158 2.941525 4.787781 1.491697 2.506823 0.000000 3.554821 4.788462 2.941026 2.506377 1.489557 3.351443 0.000000 1.364340 1.221339 3.418105 1.501300 2.361604 2.484242 3.628070 0.000000 1.364462 3.418089 1.221216 2.359973 1.502172 3.627602 2.484764 2.252380 0.000000 4.789076 4.124420 5.783347 2.500237 3.380198 1.394773 3.693850 3.727911 4.695451 0.000000 4.791193 5.785668 4.125435 3.382085 2.500264 3.695331 1.395898 4.697389 3.729943 3.638347 0.000000 3.875236 2.968857 5.301355 2.500313 3.287715 1.394906 4.406773 2.842621 4.164094 2.415948 4.702893 0.000000 3.878609 5.304338 2.969700 3.288721 2.500277 4.408696 1.395965 4.167190 2.845422 4.702715 2.416026 5.548882 0.000000 5.968672 5.052836 7.011034 3.782081 4.592730 2.415930 4.923951 4.851077 5.925920 1.394930 4.613262 2.789676 6.012405 0.000000 5.971077 7.013498 5.054021 4.594677 3.781974 4.925740 2.417678 5.928103 4.853352 4.614032 1.394834 6.012870 2.789629 5.496192 0.000000 5.263721 4.163345 6.619071 3.782153 4.525163 2.416084 5.479192 4.208992 5.514441 2.789879 5.492137 1.394861 6.695117 2.416080 6.713844 0.000000 5.267160 6.622172 4.164533 4.526556 3.782089 5.481387 2.417862 5.517605 4.211850 5.492633 2.789847 6.695443 1.394869 6.713928 2.415961 7.729054 0.000000 6.165310 5.068739 7.371431 4.281488 5.061575 2.789791 5.695151 5.044017 6.268817 2.416144 5.454022 2.415946 6.892351 1.394973 6.488663 1.394903 7.737095 0.000000 6.168454 7.374381 5.070199 5.063448 4.281505 5.697345 2.791948 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6.466251 5.235303 5.378966 2.447966 6.833518 2.450575 6.294337 1.413381 7.574635 1.414543 7.340522 0.000000 2.936103 2.946136 4.023835 1.109194 2.180049 2.153039 2.664346 2.123942 2.936225 2.631236 3.636870 3.431517 3.029193 4.032643 4.623460 4.593274 4.160398 4.836631 4.842335 0.000000 2.936049 4.023762 2.946100 2.180035 1.109199 2.664338 2.153043 2.936188 2.123916 3.637830 2.631415 3.028101 3.431389 4.624294 4.032760 4.159677 4.593182 4.842459 4.836643 3.051890 0.000000 5.124213 4.662486 5.954373 2.733892 3.582385 2.178770 3.476298 4.098325 4.904175 1.096795 3.533655 3.438398 4.089802 2.176198 4.184627 3.917391 4.662721 3.440008 4.707373 2.392591 3.994350 0.000000 5.124167 5.953264 4.663650 3.581109 2.733803 3.474347 2.178785 4.903340 4.098836 3.532644 1.096796 4.087004 3.438405 4.183465 2.176192 4.659982 3.917390 4.705361 3.440010 3.992846 2.392938 3.629535 0.000000 3.647340 2.897233 5.141504 2.785237 3.435681 2.186493 4.731537 2.754730 4.053316 3.441871 5.105139 1.096764 5.888839 3.921348 6.466521 2.171313 7.100379 3.439356 7.352133 3.795340 2.980248 4.350828 4.572308 0.000000 3.647586 5.142867 2.895663 3.437021 2.785352 4.732984 2.186483 4.054416 2.754140 5.107490 3.441870 5.889520 1.096756 6.468746 3.921343 7.101272 2.171315 7.353699 3.439354 2.982341 3.795118 4.575411 4.350830 6.035310 0.000000 7.100600 6.219290 8.037527 4.712454 5.528737 3.446742 5.516715 5.922431 6.955058 2.175579 5.068528 3.920219 6.368419 1.095407 5.569601 3.439445 6.773696 2.179907 6.414079 4.717465 5.514370 2.501373 4.702183 5.016710 6.990034 0.000000 7.100631 8.036645 6.220373 5.527804 4.712398 5.515312 3.446748 6.954430 5.922884 5.067996 2.175573 6.366180 3.920223 5.568885 1.095407 6.771395 3.439440 6.412450 2.179910 5.513167 4.717638 4.702676 2.501362 6.987396 5.016705 5.623087 0.000000 6.114200 5.034887 7.443119 4.735222 5.422495 3.445557 6.368563 5.082360 6.372783 3.916046 6.250136 2.174449 7.636329 3.438262 7.421889 1.095484 8.621072 2.179355 8.530975 5.555956 4.816145 5.012839 5.445578 2.493665 8.010778 4.346434 7.620311 0.000000 6.114417 7.443984 5.034252 5.423227 4.735288 6.369480 3.445551 6.373430 5.082159 6.252181 3.916042 7.636486 2.174447 7.423932 3.438260 8.621482 1.095484 8.532205 2.179353 4.817293 5.555811 5.448583 5.012837 8.010255 2.493658 7.623016 4.346434 9.609368 0.000000 7.490652 6.372240 8.642899 5.456424 6.239880 3.936877 6.689855 6.301247 7.534423 3.441752 6.247171 3.442992 7.840046 2.180852 7.060726 2.181085 8.502252 1.095504 8.156544 5.910760 5.838304 4.345714 5.511232 4.341975 8.403734 2.514570 7.043854 2.511938 9.464504 0.000000 7.490795 8.642839 6.372634 6.239743 5.456436 6.689645 3.936885 7.534395 6.301438 6.248049 3.441753 7.839040 3.443000 7.061579 2.180856 8.501383 2.181083 8.156490 1.095504 5.838157 5.910771 5.513133 4.345713 8.402144 4.341976 7.045478 2.514573 9.463198 2.511942 8.904829 0.000000 0.4800303 0.3276191 0.2175120 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= 209 209 210 210 210 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 9591 NPrTT= 49890 LenC2= 8714 LenP2D= 28988. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 9.29D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 208 208 208 208 209 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -841.089367533856 -840.863303223668 0.226064310188 -841.360307516094 -0.497004292426 -841.446239719462 -0.085932203368 -841.467016732216 -0.020777012754 -841.477604094383 -0.010587362167 -841.477875074828 -0.000270980445 -841.477923851264 -0.000048776436 -841.477928232756 -0.000004381492 -841.477934823462 -0.000006590706 -841.477934831031 -0.000000007569 -841.477935114177 -0.000000283146 -841.477935241659 -0.000000127482 -841.477935286190 -0.000000044532 -841.477935287524 -0.000000001333 -841.477935287602 -0.000000000079 -841.477935287611 -0.000000000009 -841.477935287637 -0.000000000026 -841.477935288 18 8.388097706424e+02 -4.666579046293e+03 1.633743908339e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754163. IVT= 158568 IEndB= 158568 NGot= 939524096 MDV= 674739014 LenX= 674739014 LenY= 674692777 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.43289263e-03 1.99077786e+00 1.17587410e-04 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 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.000069120 -0.060356235 0.000217009 -0.015424899 -0.018793445 -0.007071930 0.015490671 -0.019071463 0.007187161 -0.011439293 0.005914516 0.007152599 0.010288153 0.004412228 -0.006993849 0.001851264 -0.003561869 -0.009836635 0.000101026 -0.002016569 0.009202136 -0.024940799 0.020667027 -0.024647100 0.025196858 0.021098491 0.024438169 0.003578319 0.006965634 -0.005741814 -0.003936408 0.006073187 0.005608312 -0.007067067 -0.001774825 0.011919701 0.006351109 -0.001931369 -0.011511616 0.000488322 0.010435325 -0.003203726 -0.000487762 0.010383678 0.003171467 -0.006019959 -0.002847128 0.006933217 0.005918835 -0.002804921 -0.006857271 -0.010023458 0.008782721 0.002037151 0.010034985 0.008690441 -0.002035149 0.006010359 0.003972755 -0.001949706 -0.006062747 0.004001808 0.001965794 0.005685347 0.000283238 -0.004052587 -0.005664304 0.000304288 0.004044903 0.000854666 -0.007279579 -0.000812945 -0.000853416 -0.007198538 0.000840649 0.000081167 0.005959858 -0.002524766 -0.000084921 0.005946721 0.002524867 -0.004884318 -0.002205802 0.003401767 0.004863332 -0.002229046 -0.003391797 -0.005211539 0.004088218 0.001006873 0.005237356 0.004090653 -0.001020888 0.060356235 0.010761099 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -841.502051477743 -841.502093310178 -0.000041832435 -841.502093132038 0.000000178140 -841.502093475306 -0.000000343268 -841.502093551124 -0.000000075818 -841.502093565173 -0.000000014049 -841.502093566224 -0.000000001051 -841.502093566230 -0.000000000006 -841.502093566258 -0.000000000028 -841.502093566 9 8.373942944572e+02 -4.603052013381e+03 1.602919452197e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754163. IVT= 158568 IEndB= 158568 NGot= 939524096 MDV= 674739014 LenX= 674739014 LenY= 674692777 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= 23005 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 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 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.838461 -18.796842 -18.796839 -10.059500 -10.059490 -9.962664 -9.962596 -9.940069 -9.940062 -9.923745 -9.923732 -9.923408 -9.923398 -9.922699 -9.922688 -9.922581 -9.922572 -9.922176 -9.922167 -1.049249 -1.005981 -0.964099 -0.812491 -0.795535 -0.768474 -0.715206 -0.692444 -0.691925 -0.679501 -0.649350 -0.592794 -0.573307 -0.567702 -0.558994 -0.545510 -0.514139 -0.491178 -0.474192 -0.470037 -0.439524 -0.433873 -0.427025 -0.421734 -0.411762 -0.407668 -0.404909 -0.394047 -0.392031 -0.388430 -0.386707 -0.383770 -0.355370 -0.344248 -0.341062 -0.332292 -0.324746 -0.318100 -0.317715 -0.315668 -0.296947 -0.274104 -0.250374 -0.244932 -0.241460 -0.240413 -0.234210 -0.095012 -0.070774 -0.062835 -0.057397 -0.053071 -0.051732 0.042603 0.061978 0.070538 0.073950 0.084702 0.085731 0.100859 0.107866 0.117844 0.117985 0.121590 0.124015 0.128661 0.129681 0.145410 0.145798 0.162479 0.164717 0.181229 0.192020 0.198586 0.212468 0.213782 0.220451 0.221068 0.236641 0.238192 0.247195 0.253422 0.260685 0.266896 0.274125 0.279455 0.288849 0.301236 0.308152 0.313341 0.316959 0.320871 0.325215 0.331919 0.338690 0.343219 0.346369 0.354184 0.358636 0.365711 0.371927 0.373592 0.378345 0.384896 0.393484 0.399954 0.404667 0.406283 0.416222 0.420955 0.421422 0.431177 0.450415 0.454488 0.462867 0.480522 0.488401 0.495859 0.495890 0.516649 0.521236 0.523115 0.556195 0.580314 0.584192 0.598143 0.605432 0.614100 0.617909 0.633904 0.640679 0.660588 0.665868 0.688809 0.692344 0.709977 0.720318 0.740872 0.748300 0.754395 0.804752 0.834476 0.843162 0.854475 0.857846 0.873929 0.886415 0.902454 0.906169 0.910620 0.926397 0.929548 0.948689 0.982982 0.994469 1.011132 1.033087 1.039412 1.050731 1.087070 1.112136 1.115716 1.139555 1.177817 1.179733 1.232583 1.254942 1.301662 1.343177 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 29 H 1S 2S 30 H 1S 2S 31 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13253 0.85908 0.96762 0.88729 1.04548 1.18946 1.14922 0.22080 0.35995 0.39075 1.13257 0.85907 0.98551 0.84817 1.07294 1.27631 1.01806 0.24764 0.37629 0.32218 1.13257 0.85907 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0.82827 0.04827 0.15807 0.14827 1.17442 0.81413 0.75630 0.52821 0.87761 0.89284 0.83349 0.16345 0.00036 0.19281 1.17442 0.81413 0.75630 0.52820 0.87780 0.89285 0.83328 0.16328 0.00042 0.19293 1.17443 0.81416 0.75622 0.53811 0.87480 0.90464 0.82129 0.13976 0.08906 0.12596 1.17443 0.81416 0.75622 0.53811 0.87501 0.90460 0.82112 0.13965 0.08889 0.12624 0.50601 0.19811 0.50601 0.19810 0.51513 0.24824 0.51513 0.24823 0.51492 0.24732 0.51491 0.24728 0.51558 0.25146 0.51558 0.25146 0.51522 0.25320 0.51522 0.25320 0.51523 0.25045 0.51523 0.25045 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 29 30 31 O O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H -0.202174 -0.138747 -0.138783 -0.428025 -0.427888 0.530122 0.529927 0.160456 0.160436 -0.403526 -0.403417 -0.384365 -0.384394 -0.231928 -0.231951 -0.233614 -0.233615 -0.238424 -0.238424 0.295887 0.295895 0.236628 0.236640 0.237769 0.237805 0.232958 0.232956 0.231581 0.231580 0.234319 0.234316 0.00000 1.43903220e-03 2.36902027e+00 1.99513321e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0037 6.0214 0.0005 6.0214 -107.7369 -120.5052 -107.2056 -0.0126 -13.9705 0.0041 4.0790 -8.6893 4.6103 -0.0126 -13.9705 0.0041 0.1004 98.3125 0.0203 -0.0413 58.6791 0.0352 -0.0440 -0.0803 -0.0208 22.1206 -3626.7774 -2518.8987 -475.3497 0.4331 -229.5151 0.4068 -0.0331 -3.8013 -0.0919 -989.7493 -719.5281 -479.3958 0.0790 -31.3855 0.1291 0 -841.5020936 4.885E-9 1.299E-5 3.0326541,-6.4602955,3.4276413,-0.0093537,-10.3867613,0.0030225 C01 [X(C16H12O3)] 0.001439 2.3690203 0.0001995 @ 0.000001551 -0.000001245 -0.000001719 -0.000007755 0.000003675 -0.000008657 0.000009876 0.000003928 0.000005740 -0.000050355 0.000021148 -0.000020096 0.000050651 0.000018018 0.000017721 0.000026389 -0.000034367 0.000001268 -0.000024965 -0.000031169 -0.000001211 0.000024289 0.000002101 0.000006557 -0.000029514 0.000002307 0.000000288 -0.000012397 0.000020992 -0.000009865 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AuxInfo=1/0/N:18,19,14,16,15,17,10,12,11,13,6,7,4,5,8,9,2,3,1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.1,18.1/rA:31OO1O1CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;s4;s5;s1s2s4;s1s3s5;s6;s7;s6;s7;s10;s11;s12;s13;s14s16;s15s17;s4;s5;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000138520 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C16H12O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 240.16939999999988 0 1 AuxInfo=1/0/N:18,19,14,16,15,17,10,12,11,13,6,7,4,5,8,9,2,3,1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.1,18.1/rA:31OO1O1CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;s4;s5;s1s2s4;s1s3s5;s6;s7;s6;s7;s10;s11;s12;s13;s14s16;s15s17;s4;s5;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-977.inp" -scrdir="/scratch/" chk=000138520-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 000138520 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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 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 0 0 0 0 0 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 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 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| 0.000057 0.000013 0.003266 0.001149 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -7.677371e-09 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1321.2362121581 214 504 214 66 66 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 31 31 31 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 0 0 0 240.16939999999988 AuxInfo=1/0/N:18,19,14,16,15,17,10,12,11,13,6,7,4,5,8,9,2,3,1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.1,18.1/rA:31OO1O1CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;s4;s5;s1s2s4;s1s3s5;s6;s7;s6;s7;s10;s11;s12;s13;s14s16;s15s17;s4;s5;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.331516 0.000000 2.331512 4.618019 0.000000 2.424597 2.515895 3.651634 0.000000 2.424588 3.651617 2.515897 1.570876 0.000000 3.717912 3.107879 4.958589 1.520695 2.602620 0.000000 3.717969 4.958601 3.107996 2.602604 1.520706 3.409006 0.000000 1.448449 1.230507 3.533252 1.535720 2.449585 2.581361 3.773486 0.000000 1.448450 3.533252 1.230510 2.449589 1.535711 3.773466 2.581424 2.377335 0.000000 4.937710 4.268801 5.958594 2.538015 3.486148 1.416644 3.743046 3.803452 4.833634 0.000000 4.937730 5.957962 4.269630 3.485372 2.537967 3.741971 1.416657 4.833158 3.803822 3.741743 0.000000 4.129933 3.278591 5.506146 2.562963 3.390164 1.418331 4.437380 3.046338 4.358277 2.443633 4.637069 0.000000 4.130098 5.506832 3.277964 3.390870 2.563037 4.438189 1.418328 4.358834 3.046110 4.638939 2.443639 5.611629 0.000000 6.166926 5.273564 7.207844 3.842423 4.707317 2.457358 4.935088 4.979946 6.090415 1.412452 4.629413 2.824829 5.912630 0.000000 6.166982 7.207281 5.274374 4.706669 3.842387 4.934160 2.457364 6.090009 4.980294 4.629517 1.412446 5.910893 2.824832 5.387780 0.000000 5.539197 4.507108 6.836912 3.856745 4.634850 2.455393 5.479175 4.426335 5.718618 2.820602 5.378014 1.411572 6.701932 2.444699 6.521303 0.000000 5.539378 6.837437 4.506823 4.635305 3.856799 5.479739 2.455394 5.719026 4.426263 5.379723 2.820599 6.701703 1.411578 6.522956 2.444694 7.649158 0.000000 6.421340 5.375778 7.591389 4.360977 5.182894 2.841383 5.692242 5.235130 6.466271 2.447965 5.378018 2.450568 6.834492 1.413377 6.293439 1.414548 7.575446 0.000000 6.421469 7.591343 5.376131 5.182775 4.360989 5.692067 2.841391 6.466251 5.235303 5.378966 2.447966 6.833517 2.450575 6.294337 1.413381 7.574634 1.414543 7.340522 0.000000 2.936103 2.946136 4.023834 1.109194 2.180049 2.153039 2.664346 2.123942 2.936224 2.631236 3.636871 3.431517 3.029193 4.032644 4.623460 4.593274 4.160399 4.836632 4.842335 0.000000 2.936049 4.023762 2.946100 2.180036 1.109199 2.664337 2.153043 2.936188 2.123915 3.637830 2.631414 3.028101 3.431388 4.624295 4.032759 4.159678 4.593181 4.842459 4.836643 3.051890 0.000000 5.124213 4.662485 5.954373 2.733892 3.582384 2.178770 3.476298 4.098325 4.904174 1.096795 3.533655 3.438397 4.089802 2.176198 4.184627 3.917391 4.662721 3.440008 4.707373 2.392592 3.994350 0.000000 5.124167 5.953263 4.663650 3.581108 2.733803 3.474346 2.178784 4.903340 4.098835 3.532643 1.096796 4.087004 3.438404 4.183465 2.176192 4.659982 3.917390 4.705361 3.440010 3.992846 2.392937 3.629535 0.000000 3.647340 2.897232 5.141504 2.785236 3.435681 2.186493 4.731538 2.754730 4.053316 3.441871 5.105140 1.096764 5.888840 3.921348 6.466521 2.171314 7.100380 3.439356 7.352133 3.795340 2.980249 4.350827 4.572308 0.000000 3.647586 5.142866 2.895663 3.437021 2.785352 4.732984 2.186482 4.054415 2.754140 5.107489 3.441870 5.889519 1.096755 6.468746 3.921342 7.101271 2.171315 7.353698 3.439354 2.982341 3.795118 4.575410 4.350829 6.035310 0.000000 7.100600 6.219290 8.037527 4.712454 5.528737 3.446742 5.516715 5.922431 6.955058 2.175580 5.068528 3.920219 6.368420 1.095407 5.569601 3.439445 6.773696 2.179907 6.414079 4.717466 5.514370 2.501373 4.702183 5.016710 6.990034 0.000000 7.100631 8.036645 6.220373 5.527804 4.712397 5.515311 3.446748 6.954430 5.922884 5.067996 2.175572 6.366180 3.920223 5.568885 1.095407 6.771395 3.439440 6.412450 2.179910 5.513168 4.717637 4.702676 2.501363 6.987397 5.016705 5.623087 0.000000 6.114200 5.034888 7.443119 4.735221 5.422495 3.445557 6.368563 5.082360 6.372783 3.916046 6.250136 2.174450 7.636329 3.438262 7.421889 1.095485 8.621072 2.179355 8.530974 5.555957 4.816146 5.012839 5.445578 2.493665 8.010778 4.346433 7.620311 0.000000 6.114418 7.443984 5.034253 5.423228 4.735288 6.369480 3.445552 6.373430 5.082160 6.252181 3.916043 7.636486 2.174447 7.423933 3.438261 8.621483 1.095485 8.532205 2.179354 4.817294 5.555811 5.448584 5.012838 8.010256 2.493659 7.623016 4.346434 9.609369 0.000000 7.490652 6.372239 8.642899 5.456423 6.239880 3.936876 6.689855 6.301247 7.534422 3.441752 6.247171 3.442991 7.840046 2.180852 7.060726 2.181084 8.502251 1.095503 8.156544 5.910760 5.838304 4.345713 5.511232 4.341975 8.403733 2.514569 7.043854 2.511937 9.464504 0.000000 7.490795 8.642838 6.372634 6.239743 5.456436 6.689644 3.936885 7.534394 6.301438 6.248048 3.441753 7.839039 3.443001 7.061579 2.180857 8.501383 2.181083 8.156490 1.095504 5.838157 5.910771 5.513133 4.345713 8.402144 4.341975 7.045477 2.514573 9.463198 2.511943 8.904828 0.000000 C16H12O3 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 0 0 0 240.16939999999988 AuxInfo=1/0/N:18,19,14,16,15,17,10,12,11,13,6,7,4,5,8,9,2,3,1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.1,18.1/rA:31OO1O1CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;s4;s5;s1s2s4;s1s3s5;s6;s7;s6;s7;s10;s11;s12;s13;s14s16;s15s17;s4;s5;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4800304 0.3276192 0.2175120 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= 9591 NPrTT= 49890 LenC2= 8714 LenP2D= 28988. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 9.29D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 209 210 210 210 210 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -841.133599832084 -840.841017442909 0.292582389174 -841.311400319674 -0.470382876765 -841.477274528095 -0.165874208421 -841.480823035673 -0.003548507578 -841.501592934595 -0.020769898922 -841.501913427854 -0.000320493259 -841.501976193885 -0.000062766031 -841.501979839549 -0.000003645663 -841.502095904277 -0.000116064729 -841.502096256938 -0.000000352660 -841.502096325015 -0.000000068077 -841.502096629821 -0.000000304806 -841.502096701305 -0.000000071483 -841.502096703951 -0.000000002646 -841.502096704054 -0.000000000104 -841.502096704127 -0.000000000072 -841.502096704098 0.000000000029 -841.502096704 18 8.373942851508e+02 -4.603052071986e+03 1.602919477973e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=269754515. IVT= 158920 IEndB= 158920 NGot= 939524096 MDV= 674738662 LenX= 674738662 LenY= 674692425 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= 23005 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 939523568 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=269604864. 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 1.02D-14 1.04D-09 XBig12= 3.49D+02 8.82D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.02D-14 1.04D-09 XBig12= 1.59D+02 3.83D+00. 93 vectors produced by pass 2 Test12= 1.02D-14 1.04D-09 XBig12= 5.10D-01 1.02D-01. 93 vectors produced by pass 3 Test12= 1.02D-14 1.04D-09 XBig12= 3.11D-04 1.77D-03. 77 vectors produced by pass 4 Test12= 1.02D-14 1.04D-09 XBig12= 6.42D-08 2.14D-05. 15 vectors produced by pass 5 Test12= 1.02D-14 1.04D-09 XBig12= 6.40D-12 2.45D-07. 3 vectors produced by pass 6 Test12= 1.02D-14 1.04D-09 XBig12= 2.77D-15 4.86D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 467 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 167.56 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 201.346 0.023 183.404 20.561 -0.014 117.926 366.900 0.071 354.590 52.502 -0.043 235.568 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2408.800S 2017-07-12T14:27:59.000+02:00 -18.83846 -18.79684 -18.79684 -10.05950 -10.05949 -9.96266 -9.96260 -9.94007 -9.94006 -9.92375 -9.92373 -9.92341 -9.92340 -9.92270 -9.92269 -9.92258 -9.92257 -9.92218 -9.92217 -1.04925 -1.00598 -0.96410 -0.81249 -0.79554 -0.76847 -0.71521 -0.69244 -0.69192 -0.67950 -0.64935 -0.59279 -0.57331 -0.56770 -0.55899 -0.54551 -0.51414 -0.49118 -0.47419 -0.47004 -0.43952 -0.43387 -0.42703 -0.42173 -0.41176 -0.40767 -0.40491 -0.39405 -0.39203 -0.38843 -0.38671 -0.38377 -0.35537 -0.34425 -0.34106 -0.33229 -0.32475 -0.31810 -0.31772 -0.31567 -0.29695 -0.27410 -0.25037 -0.24493 -0.24146 -0.24041 -0.23421 -0.09501 -0.07077 -0.06284 -0.05740 -0.05307 -0.05173 0.04260 0.06198 0.07054 0.07395 0.08470 0.08573 0.10086 0.10787 0.11784 0.11798 0.12159 0.12401 0.12866 0.12968 0.14541 0.14580 0.16248 0.16472 0.18123 0.19202 0.19859 0.21247 0.21378 0.22045 0.22107 0.23664 0.23819 0.24719 0.25342 0.26068 0.26690 0.27412 0.27945 0.28885 0.30124 0.30815 0.31334 0.31696 0.32087 0.32522 0.33192 0.33869 0.34322 0.34637 0.35418 0.35864 0.36571 0.37192 0.37359 0.37835 0.38489 0.39348 0.39995 0.40467 0.40628 0.41622 0.42096 0.42142 0.43118 0.45042 0.45449 0.46287 0.48052 0.48840 0.49586 0.49589 0.51665 0.52124 0.52312 0.55619 0.58031 0.58419 0.59814 0.60543 0.61410 0.61791 0.63390 0.64068 0.66059 0.66587 0.68881 0.69234 0.70998 0.72032 0.74087 0.74830 0.75439 0.80475 0.83448 0.84316 0.85448 0.85785 0.87393 0.88641 0.90245 0.90617 0.91062 0.92640 0.92955 0.94869 0.98298 0.99447 1.01113 1.03309 1.03941 1.05073 1.08707 1.11213 1.11572 1.13955 1.17782 1.17973 1.23258 1.25494 1.30166 1.34318 1.36470 1.41544 1.48224 1.51308 1.61791 1.67840 1.70928 22.25556 22.32697 22.42737 22.43976 22.51497 22.52579 22.53908 22.54477 22.60087 22.62710 22.66201 22.66559 22.67061 22.69737 22.76122 22.76740 41.46674 41.51177 41.52306 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 29 30 31 O O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H -0.202176 -0.138748 -0.138784 -0.428021 -0.427878 0.530115 0.529924 0.160459 0.160438 -0.403526 -0.403418 -0.384366 -0.384398 -0.231925 -0.231949 -0.233614 -0.233615 -0.238424 -0.238425 0.295883 0.295890 0.236630 0.236642 0.237769 0.237806 0.232957 0.232956 0.231581 0.231580 0.234320 0.234317 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 15 16 17 18 19 O O O C C C C C C C C C C C C C C C C -0.202176 -0.138748 -0.138784 -0.132138 -0.131989 0.530115 0.529924 0.160459 0.160438 -0.166896 -0.166776 -0.146597 -0.146592 0.001032 0.001006 -0.002032 -0.002035 -0.004104 -0.004108 0.00000 -3.59084890e-04 -2.36902998e+00 -4.40617765e-05 2.01346267e+02 2.28991079e-02 1.83403630e+02 2.05608843e+01 -1.37143563e-02 1.17925531e+02 -6.3221 0.0007 0.0010 0.0011 3.5146 8.0811 22.5897 23.5236 33.1446 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 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|A|A|A|A|A|A|A|A|A 22.1035 23.5140 33.1061 59.8714 84.5080 125.6565 132.1029 173.3113 223.9419 251.3482 283.8218 290.4656 400.0436 400.1966 409.7441 416.5259 475.3491 494.0534 543.1945 579.6258 594.6312 616.5605 618.2564 624.7351 652.3738 700.4139 701.7133 711.7814 761.1169 768.1172 816.7428 836.1571 845.3953 848.8778 850.1107 863.1108 918.3499 921.3198 975.2923 975.7158 989.4921 991.5067 998.7340 999.1104 1009.2752 1024.6419 1033.1678 1039.5502 1086.1657 1087.3111 1098.5288 1175.7460 1175.7872 1185.2869 1195.0073 1195.4492 1200.2784 1204.0661 1244.6024 1281.5590 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