Gaussian 09 GINC-KIMIK2029 CBGUSER 000101386 EM64L-G09RevD.01 28-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 216.1479999999999 0 1 AuxInfo=1/0/N:16,14,15,11,12,13,9,10,7,5,4,8,6,17,1,2,3/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.1,17.1/rA:27O1OO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s1s4s5;s4;s7;s4;s8;s9s10;s5;s5;s12;s13;s14s15;s2s3s8;s7;s9;s10;s11;s12;s13;s14;s15;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30354.inp" -scrdir="/scratch/" chk=000101386.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 000101386 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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 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 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 2 2 3 4 4 4 5 5 5 7 7 8 8 9 9 10 10 11 12 12 13 13 14 14 15 15 16 6 17 27 17 6 7 9 6 12 13 8 18 10 17 11 19 11 20 21 14 22 15 23 16 24 16 25 26 1.2401 1.3613 0.981 1.2354 1.4942 1.3753 1.3753 1.4542 1.3949 1.3947 1.3948 1.0865 1.3949 1.4543 1.3948 1.0856 1.3949 1.0864 1.0861 1.3949 1.0857 1.3949 1.0869 1.3948 1.0861 1.3949 1.0861 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 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 17 6 6 7 6 6 12 1 1 4 4 4 8 7 7 10 4 4 11 8 8 11 9 9 10 5 5 14 5 5 15 12 12 16 13 13 16 14 14 15 2 2 3 2 4 4 4 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 27 7 9 9 12 13 13 4 5 5 8 18 18 10 17 17 11 19 19 11 20 20 10 21 21 14 22 22 15 23 23 16 24 24 16 25 25 15 26 26 3 8 8 111.8324 118.5807 118.5325 122.8867 120.0068 119.9923 120.0009 117.3073 120.2794 122.4134 118.5533 120.544 120.9027 120.0045 120.028 119.9675 118.56 121.6594 119.7806 120.0002 122.4435 117.5562 119.9953 119.9711 120.0336 119.9981 122.4525 117.5494 120.0027 121.4633 118.534 120.0006 120.0313 119.9682 119.9964 120.0233 119.9803 120.0013 120.002 119.9966 122.0959 112.4814 125.4227 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 27 27 7 7 9 9 6 6 9 9 6 6 7 7 12 12 13 13 6 6 13 13 6 6 12 12 4 4 18 18 7 7 17 17 7 7 10 10 4 4 19 19 8 8 20 20 5 5 22 22 5 5 23 23 12 12 24 24 13 13 25 25 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 6 6 6 6 7 7 7 7 9 9 9 9 6 6 6 6 12 12 12 12 13 13 13 13 8 8 8 8 10 10 10 10 17 17 17 17 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 3 8 1 5 1 5 8 18 8 18 11 19 11 19 1 4 1 4 14 22 14 22 15 23 15 23 10 17 10 17 11 20 11 20 2 3 2 3 10 21 10 21 9 21 9 21 16 24 16 24 16 25 16 25 15 26 15 26 14 26 14 26 -0.0199 -179.9589 89.997 -90.0303 -89.9745 89.9981 -179.975 0.0049 -0.0048 179.9751 179.975 0.0032 0.0048 -179.967 179.9794 0.0076 -0.004 -179.9758 -179.9837 0.0246 -0.0003 -179.9919 179.9901 -0.0082 0.0067 -179.9916 0.0003 -179.9754 -179.9795 0.0448 0.004 -179.9957 179.9797 -0.0201 179.9159 -0.0207 -0.0598 -179.9964 -0.0003 -179.995 179.972 -0.0227 -0.004 179.9907 179.9957 -0.0095 -0.0061 -179.9948 179.986 -0.0028 -0.0067 179.9935 179.9917 -0.0081 0.0061 -179.9927 179.9948 -0.004 0.0003 179.9991 -179.9999 -0.0011 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 143 162 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7503 NPrTT= 39168 LenC2= 6712 LenP2D= 22555. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 7.76D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 143 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00428 0.01308 0.01527 0.01853 0.01920 0.01981 0.02134 0.02145 0.02153 0.02155 0.02156 0.02157 0.02157 0.02157 0.02159 0.02160 0.02172 0.02203 0.02230 0.02290 0.02335 0.02492 0.03279 0.05715 0.11620 0.15631 0.15983 0.15995 0.16000 0.16001 0.16002 0.16024 0.16048 0.16610 0.21558 0.21854 0.22018 0.22155 0.23022 0.23541 0.23865 0.24495 0.24660 0.25007 0.25883 0.28776 0.29171 0.33826 0.34950 0.35184 0.35242 0.35267 0.35271 0.35273 0.35292 0.35302 0.35572 0.37277 0.39516 0.42056 0.42335 0.42624 0.43480 0.44121 0.46198 0.46449 0.46509 0.46595 0.47229 0.48100 0.49300 0.50022 0.52278 0.82619 0.88239 RFO step: Lambda=-2.23359406D-07. 1 2 0.00135049 0.00000094 0.00000322 0.00000319 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 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 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 2.40326 2.65361 1.87962 2.37102 2.84898 2.67419 2.68811 2.83655 2.68648 2.68758 2.67901 2.06846 2.67977 2.81216 2.66303 2.06939 2.66884 2.06634 2.06885 2.66785 2.06907 2.66077 2.06931 2.67188 2.06977 2.67703 2.06992 2.07066 1.89779 2.14445 2.05762 2.07903 2.14446 2.05705 2.08007 2.07957 2.09658 2.10704 2.09800 2.11804 2.06661 2.09866 2.05802 2.12651 2.10590 2.06206 2.11518 2.08759 2.08163 2.11394 2.09695 2.09376 2.09246 2.09858 2.09729 2.08682 2.10278 2.06460 2.11579 2.09707 2.09056 2.09555 2.09451 2.09398 2.09468 2.09308 2.09469 2.09540 2.12220 1.96487 2.19611 -0.00230 3.14142 2.61285 -0.52733 -0.45868 2.68432 -3.08200 0.02413 -0.01129 3.09483 3.09771 -0.03404 0.02348 -3.10827 2.64000 -0.50301 -0.44015 2.70002 -3.08977 0.01783 -0.01039 3.09721 3.10611 -0.03075 0.02362 -3.11325 -0.00694 3.13326 -3.11410 0.02611 0.01329 -3.13586 -3.12686 0.00717 -3.13109 0.01273 0.00910 -3.13027 -0.01731 3.12936 3.11414 -0.02238 -0.00120 3.13532 -3.13509 0.00143 -0.00894 3.13107 -3.11675 0.02326 -0.01745 3.12756 3.11928 -0.01891 0.01530 -3.13246 -3.12471 0.01072 -0.00212 -3.13755 3.13606 0.00063 -0.00004 0.00002 -0.00004 -0.00001 0.00007 0.00002 0.00000 0.00005 0.00008 -0.00012 -0.00001 0.00000 0.00002 -0.00001 0.00004 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00005 0.00000 0.00003 0.00000 0.00001 0.00000 0.00001 -0.00002 0.00006 -0.00008 0.00001 -0.00011 0.00007 0.00004 -0.00010 0.00002 0.00009 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00002 0.00000 -0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00004 -0.00002 -0.00003 0.00003 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00003 -0.00002 -0.00001 -0.00002 0.00001 -0.00002 0.00000 0.00000 0.00002 0.00003 0.00003 0.00001 0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00003 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 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 0.00000 0.00000 0.00000 -0.00007 0.00001 -0.00004 0.00001 0.00013 0.00003 0.00000 0.00008 0.00000 -0.00014 0.00002 -0.00001 -0.00001 0.00004 0.00007 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00002 0.00007 0.00001 0.00005 0.00001 0.00001 0.00001 0.00001 0.00002 0.00015 -0.00020 0.00001 -0.00044 0.00026 0.00015 -0.00010 -0.00003 0.00016 -0.00003 -0.00001 0.00004 0.00001 0.00008 -0.00008 0.00003 0.00002 -0.00005 0.00006 -0.00003 -0.00003 -0.00007 0.00008 -0.00001 -0.00006 -0.00008 0.00015 -0.00008 0.00019 -0.00011 -0.00005 0.00006 -0.00002 -0.00002 0.00004 -0.00001 0.00005 -0.00003 -0.00002 0.00005 0.00003 -0.00003 -0.00011 -0.00006 -0.00025 -0.00039 0.00059 0.00045 0.00115 0.00102 0.00029 0.00017 -0.00079 -0.00082 0.00001 -0.00002 0.00037 0.00051 0.00105 0.00119 0.00051 0.00089 -0.00018 0.00021 -0.00036 -0.00041 0.00031 0.00026 -0.00034 -0.00030 -0.00021 -0.00018 0.00008 0.00009 0.00004 0.00005 -0.00046 -0.00041 -0.00043 -0.00038 -0.00027 -0.00006 -0.00024 -0.00004 0.00022 0.00002 0.00021 0.00001 -0.00002 -0.00019 -0.00040 -0.00056 -0.00026 -0.00027 -0.00020 -0.00021 0.00008 -0.00009 0.00025 0.00007 0.00006 0.00023 0.00007 0.00024 0.00003 0.00000 -0.00002 -0.00001 0.00014 0.00003 0.00004 0.00008 0.00021 -0.00020 -0.00004 0.00002 0.00004 -0.00005 0.00003 0.00000 0.00003 0.00001 -0.00001 -0.00002 -0.00008 0.00006 -0.00002 0.00004 0.00001 0.00001 0.00000 0.00002 -0.00021 0.00014 -0.00018 0.00001 -0.00017 0.00012 0.00006 -0.00031 0.00013 0.00018 -0.00001 0.00008 -0.00006 0.00002 -0.00007 0.00005 0.00000 0.00004 -0.00004 0.00001 -0.00002 0.00002 -0.00002 0.00001 0.00002 0.00001 -0.00001 -0.00002 -0.00005 0.00006 -0.00001 -0.00008 0.00015 -0.00007 0.00004 -0.00001 -0.00003 0.00004 -0.00005 0.00001 0.00010 -0.00010 0.00000 -0.00041 0.00010 -0.00049 0.00050 0.00008 0.00106 0.00052 0.00082 -0.00006 0.00024 -0.00065 -0.00038 -0.00012 0.00016 -0.00062 -0.00161 -0.00066 -0.00166 0.00037 -0.00039 0.00041 -0.00035 -0.00038 -0.00024 -0.00041 -0.00027 0.00020 -0.00005 -0.00009 -0.00034 -0.00017 -0.00027 0.00008 -0.00001 -0.00078 -0.00025 -0.00103 -0.00050 0.00014 -0.00014 -0.00014 -0.00042 0.00000 0.00028 0.00010 0.00038 -0.00012 -0.00031 0.00064 0.00044 0.00011 0.00009 -0.00003 -0.00006 -0.00018 0.00006 0.00001 0.00025 0.00019 -0.00006 0.00021 -0.00003 -0.00004 0.00000 -0.00007 0.00000 0.00027 0.00007 0.00004 0.00016 0.00020 -0.00034 -0.00002 0.00001 0.00003 -0.00001 0.00010 -0.00001 0.00002 0.00002 -0.00001 -0.00002 -0.00006 0.00013 -0.00001 0.00009 0.00002 0.00002 0.00001 0.00003 -0.00018 0.00029 -0.00039 0.00002 -0.00061 0.00038 0.00020 -0.00043 0.00009 0.00033 -0.00004 0.00007 -0.00003 0.00002 0.00001 -0.00003 0.00003 0.00005 -0.00009 0.00006 -0.00005 -0.00001 -0.00009 0.00009 0.00000 -0.00005 -0.00009 0.00013 -0.00013 0.00025 -0.00013 -0.00013 0.00021 -0.00008 0.00001 0.00003 -0.00004 0.00009 -0.00008 -0.00001 0.00013 -0.00009 -0.00005 -0.00052 0.00003 -0.00074 0.00011 0.00067 0.00151 0.00167 0.00184 0.00024 0.00041 -0.00144 -0.00119 -0.00011 0.00014 -0.00024 -0.00110 0.00039 -0.00047 0.00087 0.00050 0.00024 -0.00014 -0.00074 -0.00065 -0.00010 -0.00001 -0.00014 -0.00035 -0.00030 -0.00052 -0.00010 -0.00018 0.00012 0.00004 -0.00125 -0.00066 -0.00146 -0.00088 -0.00012 -0.00020 -0.00038 -0.00046 0.00022 0.00030 0.00031 0.00039 -0.00014 -0.00050 0.00024 -0.00012 -0.00014 -0.00018 -0.00023 -0.00027 -0.00010 -0.00003 0.00026 0.00033 0.00024 0.00017 0.00028 0.00021 2.40322 2.65361 1.87956 2.37101 2.84925 2.67426 2.68815 2.83671 2.68668 2.68724 2.67899 2.06847 2.67980 2.81215 2.66313 2.06938 2.66886 2.06636 2.06884 2.66783 2.06901 2.66091 2.06931 2.67197 2.06978 2.67705 2.06992 2.07069 1.89761 2.14474 2.05723 2.07905 2.14384 2.05743 2.08028 2.07914 2.09667 2.10737 2.09796 2.11811 2.06659 2.09868 2.05803 2.12648 2.10593 2.06212 2.11509 2.08765 2.08158 2.11393 2.09686 2.09385 2.09247 2.09852 2.09720 2.08696 2.10266 2.06485 2.11566 2.09694 2.09077 2.09547 2.09453 2.09401 2.09464 2.09317 2.09462 2.09538 2.12234 1.96478 2.19606 -0.00282 3.14145 2.61211 -0.52723 -0.45801 2.68584 -3.08033 0.02597 -0.01106 3.09524 3.09627 -0.03523 0.02337 -3.10813 2.63976 -0.50411 -0.43977 2.69955 -3.08890 0.01833 -0.01015 3.09707 3.10537 -0.03140 0.02352 -3.11325 -0.00708 3.13292 -3.11441 0.02559 0.01319 -3.13605 -3.12674 0.00721 -3.13233 0.01207 0.00764 -3.13114 -0.01743 3.12916 3.11376 -0.02283 -0.00098 3.13562 -3.13478 0.00182 -0.00908 3.13057 -3.11651 0.02314 -0.01759 3.12738 3.11904 -0.01918 0.01519 -3.13249 -3.12445 0.01105 -0.00188 -3.13738 3.13634 0.00084 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000123 0.000028 0.005039 0.001350 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.369136e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 2 2 3 4 4 4 5 5 5 7 7 8 8 9 9 10 10 11 12 12 13 13 14 14 15 15 16 6 17 27 17 6 7 9 6 12 13 8 18 10 17 11 19 11 20 21 14 22 15 23 16 24 16 25 26 1.2718 1.4042 0.9947 1.2547 1.5076 1.4151 1.4225 1.501 1.4216 1.4222 1.4177 1.0946 1.4181 1.4881 1.4092 1.0951 1.4123 1.0935 1.0948 1.4118 1.0949 1.408 1.095 1.4139 1.0953 1.4166 1.0954 1.0957 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 17 6 6 7 6 6 12 1 1 4 4 4 8 7 7 10 4 4 11 8 8 11 9 9 10 5 5 14 5 5 15 12 12 16 13 13 16 14 14 15 2 2 3 2 4 4 4 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 27 7 9 9 12 13 13 4 5 5 8 18 18 10 17 17 11 19 19 11 20 20 10 21 21 14 22 22 15 23 23 16 24 24 16 25 25 15 26 26 3 8 8 108.7355 122.868 117.8927 119.1197 122.8682 117.8603 119.1795 119.1505 120.1251 120.7243 120.2067 121.3548 118.4082 120.2441 117.9158 121.84 120.6589 118.1476 121.191 119.6098 119.2687 121.1201 120.1464 119.9636 119.8894 120.2396 120.1657 119.5662 120.4806 118.293 121.2258 120.1533 119.7804 120.0663 120.0068 119.9763 120.0166 119.9246 120.017 120.0574 121.5934 112.5788 125.8277 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 27 27 7 7 9 9 6 6 9 9 6 6 7 7 12 12 13 13 6 6 13 13 6 6 12 12 4 4 18 18 7 7 17 17 7 7 10 10 4 4 19 19 8 8 20 20 5 5 22 22 5 5 23 23 12 12 24 24 13 13 25 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 17 17 6 6 6 6 7 7 7 7 9 9 9 9 6 6 6 6 12 12 12 12 13 13 13 13 8 8 8 8 10 10 10 10 17 17 17 17 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 3 8 1 5 1 5 8 18 8 18 11 19 11 19 1 4 1 4 14 22 14 22 15 23 15 23 10 17 10 17 11 20 11 20 2 3 2 3 10 21 10 21 9 21 9 21 16 24 16 24 16 25 16 25 15 26 15 26 14 26 14 -0.1318 179.9899 149.7053 -30.2141 -26.2802 153.8004 -176.5856 1.3823 -0.6471 177.3207 177.4859 -1.9502 1.3453 -178.0907 151.261 -28.8203 -25.219 154.6996 -177.0307 1.0215 -0.595 177.4572 177.9671 -1.7619 1.3531 -178.3759 -0.3979 179.5228 -178.425 1.4957 0.7614 -179.6718 -179.1561 0.4107 -179.3982 0.7296 0.5212 -179.351 -0.9916 179.2992 178.4271 -1.2821 -0.069 179.6405 -179.6276 0.0818 -0.5125 179.3968 -178.5765 1.3329 -0.9996 179.1959 178.7213 -1.0832 0.8764 -179.4767 -179.0327 0.6142 -0.1215 -179.7683 179.6829 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 216.1479999999999 AuxInfo=1/0/N:16,14,15,11,12,13,9,10,7,5,4,8,6,17,1,2,3/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.1,17.1/rA:27O1OO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s1s4s5;s4;s7;s4;s8;s9s10;s5;s5;s12;s13;s14s15;s2s3s8;s7;s9;s10;s11;s12;s13;s14;s15;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.693736 0.000000 5.732715 2.273017 0.000000 2.338939 4.721157 4.246488 0.000000 2.339034 6.910118 5.918469 2.583973 0.000000 1.240079 6.071739 5.200417 1.494224 1.454214 0.000000 3.174410 3.636296 2.875419 1.375323 3.400292 2.467888 0.000000 4.428344 2.341445 2.392531 2.381337 4.656748 3.746732 1.394797 0.000000 3.173597 4.927393 5.061528 1.375341 3.399380 2.467287 2.416032 2.789668 0.000000 4.937103 2.672089 3.623160 2.749688 5.171492 4.243912 2.415962 1.394853 2.415923 0.000000 4.427810 4.066859 4.803713 2.381437 4.656127 3.746393 2.789819 2.416032 1.394797 1.394937 0.000000 3.592408 6.667719 5.843392 2.953241 1.394920 2.467685 3.571841 4.591415 3.571029 5.023945 4.590829 0.000000 2.780072 8.209836 7.035002 3.848947 1.394742 2.467351 4.640509 5.961951 4.639281 6.522656 5.961031 2.415929 0.000000 4.753728 7.798854 6.908513 4.348018 2.416058 3.746739 4.891642 5.859930 4.890562 6.288011 5.859065 1.394929 2.789735 0.000000 4.173891 9.152322 7.941852 4.999824 2.415969 3.746533 5.718775 6.985887 5.717419 7.539533 6.984807 2.789748 1.394941 2.415970 0.000000 4.985548 8.970717 7.886063 5.200286 2.789753 4.243967 5.822411 6.942508 5.821113 7.439104 6.941451 2.415969 2.416047 1.394783 1.394920 0.000000 5.546281 1.361302 1.235424 3.716882 5.756945 4.935506 2.467961 1.454350 4.244018 2.467258 3.746520 5.621150 7.002377 6.778329 7.961249 7.863612 0.000000 3.236599 4.032819 2.607980 2.142603 3.424441 2.668985 1.086488 2.163911 3.394486 3.406543 3.876211 3.693745 4.488445 4.897091 5.521190 5.692144 2.700447 0.000000 3.254211 5.982574 6.129993 2.153506 3.442055 2.687146 3.401291 3.875308 1.085646 3.398280 2.151345 3.706971 4.506647 4.909089 5.537888 5.706321 5.329657 4.290593 0.000000 6.000172 2.353008 3.960822 3.835373 6.231385 5.329513 3.416262 2.179849 3.383331 1.086392 2.127968 5.993726 7.593138 7.200561 8.577856 8.406796 2.725806 4.328513 4.271061 0.000000 5.246033 4.695107 5.749144 3.369102 5.461180 4.618997 3.875891 3.400460 2.153726 2.154517 1.086072 5.340498 6.722257 6.525660 7.697602 7.612458 4.619730 4.962272 2.476577 2.441218 0.000000 3.960259 5.799157 5.229238 2.613962 2.179454 2.726461 3.073193 3.840550 3.072993 4.171579 3.840446 1.085741 3.415672 2.127356 3.874774 3.382705 4.867114 3.396419 3.406069 5.073316 4.585008 0.000000 2.507524 8.636638 7.396919 4.200531 2.170042 2.709446 5.005810 6.367066 5.004564 6.948002 6.366119 3.410531 1.086879 3.876358 2.139070 3.390910 7.402500 4.804301 4.823127 8.033065 7.124168 4.333439 0.000000 5.709573 7.904311 7.159354 4.971091 3.400523 4.620133 5.392068 6.171292 5.391155 6.525741 6.170529 2.154521 3.875850 1.086115 3.400013 2.153719 6.997129 5.448693 5.457902 7.335160 6.766604 2.440772 4.962448 0.000000 4.836483 10.162597 8.862603 5.962055 3.400296 4.619696 6.684368 7.987863 6.682944 8.565029 7.986698 3.875805 2.154398 3.400018 1.086057 2.153923 8.942388 6.422650 6.439667 9.615104 8.684977 4.960766 2.457575 4.296626 0.000000 6.050718 9.870306 8.773444 6.259468 3.875798 5.330012 6.841507 7.920200 6.840174 8.407289 7.919075 3.400177 3.400222 2.154020 2.154087 1.086045 8.787290 6.682662 6.695968 9.342437 8.550364 4.272915 4.283715 2.480374 2.480593 0.000000 7.459577 0.981004 2.386434 5.580223 7.667356 6.866953 4.401602 3.208003 5.878873 3.652773 5.047648 7.407652 8.932154 8.482732 9.842082 9.641138 1.951614 4.621507 6.942848 3.282324 5.663016 6.557583 9.353250 8.551459 10.836320 10.510040 0.000000 0.9647102 0.2422760 0.2307586 -9.93174 -9.92392 -9.92377 -9.92314 -9.92232 -9.92195 -9.92118 -9.91984 -9.91940 -9.91833 -9.91805 -9.91745 -1.03692 -0.97136 -0.94724 -0.81631 -0.80470 -0.73321 -0.71547 -0.70304 -0.69651 -0.62844 -0.60762 -0.57490 -0.56115 -0.55449 -0.52500 -0.50077 -0.45927 -0.45067 -0.43710 -0.43174 -0.41920 -0.41589 -0.40914 -0.40604 -0.40082 -0.39167 -0.37279 -0.36834 -0.34908 -0.34574 -0.33664 -0.33058 -0.32607 -0.32098 -0.31427 -0.28329 -0.25339 -0.25074 -0.24587 -0.24452 -0.23563 -0.20404 -0.10188 -0.09259 -0.05310 -0.04828 -0.00608 0.00432 0.03898 0.08646 0.09214 0.10262 0.10350 0.12204 0.12454 0.12773 0.13253 0.14123 0.15315 0.15757 0.16385 0.18797 0.19235 0.19574 0.20179 0.21066 0.22220 0.23776 0.23906 0.25015 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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 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 -18.81463 -18.76315 -18.75718 -10.03768 -9.98911 -9.93174 -9.92392 -9.92377 -9.92314 -9.92232 -9.92195 -9.92118 -9.91984 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6.615688 6.035287 7.364780 7.111954 0.000000 4.001142 4.039321 2.551874 2.193774 2.846498 2.822526 1.094582 2.164347 3.450283 3.438375 3.923834 2.707567 3.967515 3.751658 4.733234 4.645305 2.658718 0.000000 2.529996 6.114558 6.194506 2.166186 4.093140 2.669982 3.428072 3.915336 1.095076 3.445116 2.187121 4.795600 5.089941 6.178571 6.409320 6.874538 5.402397 4.345178 0.000000 6.119790 2.408098 4.009102 3.937258 6.389372 5.442683 3.443486 2.173196 3.442779 1.093458 2.187802 6.350318 7.685656 7.600031 8.739964 8.704489 2.755280 4.328653 4.360810 0.000000 4.898096 4.831981 5.849348 3.450747 5.985035 4.683833 3.924766 3.439332 2.173833 2.175801 1.094790 6.316204 7.183076 7.708984 8.430725 8.662846 4.711915 5.018586 2.523254 2.523022 0.000000 3.993928 5.631892 4.319292 2.814925 2.187274 2.804161 2.684825 3.735245 3.934206 4.629318 4.706010 1.094905 3.448177 2.171942 3.924382 3.437594 4.397846 2.438393 4.507559 5.554683 5.675471 0.000000 2.536972 8.439369 7.018638 4.102581 2.167509 2.667712 4.805725 6.194713 5.096902 6.892478 6.420091 3.435508 1.095033 3.920778 2.186372 3.447217 7.126652 4.541083 5.015680 7.974024 7.244984 4.341419 0.000000 5.779110 7.422946 5.627383 5.168829 3.447482 4.737622 4.891288 5.916381 6.385238 6.993659 7.191744 2.174555 3.921321 1.095273 3.443615 2.179549 6.161970 4.217206 6.869855 7.848794 8.170412 2.496118 5.015872 0.000000 4.909115 9.734642 7.892973 5.986220 3.448619 4.676986 6.321353 7.720746 7.181994 8.675818 8.434304 3.925167 2.173359 3.442963 1.095353 2.181536 8.338625 5.703626 7.238087 9.728490 9.351794 5.019716 2.523076 4.348958 0.000000 6.129349 9.306025 7.309935 6.382196 3.933705 5.432867 6.350003 7.606028 7.675788 8.711194 8.735475 3.441220 3.438840 2.179410 2.182298 1.095744 7.940041 5.574263 7.959574 9.672082 9.720959 4.340616 4.355486 2.510805 2.513396 0.000000 8.015889 0.994655 2.384403 5.694785 7.368380 7.007027 4.441952 3.260578 5.987149 3.767914 5.179541 6.930783 8.548037 7.764465 9.226669 8.874063 1.964296 4.580529 7.068996 3.371024 5.822900 6.187310 9.065790 7.730450 10.186965 9.615464 0.000000 0.7850575 0.2816228 0.2191426 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= 186 186 186 186 186 MxSgAt= 27 MxSgA2= 27. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7503 NPrTT= 39168 LenC2= 6729 LenP2D= 22529. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 8.15D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 188 188 188 188 188 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -763.882202650891 -763.974718739898 -0.092516089007 -764.043860061293 -0.069141321395 -763.577036167449 0.466823893844 -764.147348104752 -0.570311937303 -764.182332765759 -0.034984661007 -764.183867865924 -0.001535100165 -764.183914151254 -0.000046285331 -764.183939133095 -0.000024981841 -764.183942114272 -0.000002981177 -764.183946120917 -0.000004006645 -764.183946250617 -0.000000129699 -764.183946274656 -0.000000024039 -764.183946411936 -0.000000137280 -764.183946427184 -0.000000015248 -764.183946427502 -0.000000000318 -764.183946427553 -0.000000000051 -764.183946427540 0.000000000013 -764.183946428 18 7.616977662836e+02 -3.928246521117e+03 1.330085701941e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242609. IVT= 129184 IEndB= 129184 NGot= 939524096 MDV= 774765328 LenX= 774765328 LenY= 774728787 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.84267201e-01 -2.14177070e-01 -1.64776262e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.004687411 0.025523413 0.039035862 0.022121195 0.009839301 -0.019077303 -0.005058497 -0.024122293 0.022220385 -0.035649774 -0.008513691 0.008355784 0.008022945 -0.002799451 -0.007660422 0.009796063 0.000358845 -0.003439974 0.007246651 -0.014293526 0.008148503 0.005612815 0.001086747 -0.001868899 0.005743015 0.018293576 -0.018178924 0.007348995 0.012776510 -0.014428675 0.003240546 0.008554082 -0.007223251 0.002587180 -0.009511306 -0.015270774 -0.017014186 0.002576237 0.011241768 0.001673706 -0.005910577 -0.009438872 -0.006781768 0.003051200 0.007380262 -0.009573301 -0.007307224 -0.006542438 -0.005644934 0.000673341 0.002401076 0.001434971 -0.005087465 0.003249473 -0.005632929 0.003534204 -0.000499119 0.005375654 -0.005232821 0.001614167 0.001964013 0.004108810 -0.004147202 0.007641055 0.002590239 0.000622469 0.005128631 0.004279457 0.004066302 0.000674308 -0.003441167 -0.005245095 -0.005507729 0.000387749 0.003046652 -0.005225574 -0.003434191 -0.002657431 0.005164363 -0.007979998 0.004295675 0.039035862 0.010701157 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -764.204957294092 -764.206561575570 -0.001604281478 -764.206501022786 0.000060552785 -764.206575251549 -0.000074228764 -764.206576039859 -0.000000788309 -764.206703634248 -0.000127594389 -764.206704068114 -0.000000433866 -764.206703923114 0.000000145001 -764.206704179596 -0.000000256482 -764.206704191317 -0.000000011722 -764.206704192375 -0.000000001057 -764.206704192505 -0.000000000131 -764.206704192516 -0.000000000011 -764.206704193 13 7.604842426586e+02 -3.900875827999e+03 1.317142470992e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242609. IVT= 129184 IEndB= 129184 NGot= 939524096 MDV= 774765328 LenX= 774765328 LenY= 774728787 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 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 -18.819570 -18.774290 -18.759120 -10.047859 -9.996731 -9.944822 -9.937272 -9.934847 -9.934474 -9.931310 -9.929672 -9.928949 -9.924151 -9.923813 -9.920794 -9.919760 -9.918767 -1.024685 -0.953311 -0.943897 -0.807151 -0.791054 -0.724744 -0.713140 -0.694281 -0.688526 -0.618301 -0.606470 -0.570168 -0.559136 -0.544763 -0.519037 -0.490437 -0.463634 -0.447086 -0.429208 -0.426510 -0.415608 -0.413656 -0.409549 -0.406056 -0.396407 -0.387057 -0.371405 -0.363807 -0.353226 -0.343177 -0.337043 -0.330493 -0.325092 -0.317042 -0.310415 -0.285329 -0.252685 -0.251899 -0.243776 -0.241829 -0.240334 -0.209852 -0.113256 -0.098016 -0.062135 -0.049589 -0.022170 0.010275 0.031127 0.081405 0.090846 0.092573 0.103460 0.120135 0.122734 0.128056 0.133328 0.141235 0.146165 0.150130 0.156634 0.177087 0.177315 0.189185 0.203681 0.207335 0.225404 0.225948 0.235811 0.241627 0.253654 0.256788 0.260726 0.272365 0.279417 0.280550 0.291868 0.301813 0.320668 0.323379 0.332230 0.339966 0.344935 0.348718 0.354948 0.360691 0.368435 0.371602 0.375834 0.380316 0.386738 0.393276 0.394046 0.396143 0.403004 0.417562 0.427287 0.433620 0.436012 0.455668 0.457808 0.469403 0.480937 0.493528 0.498370 0.510737 0.528408 0.540620 0.558828 0.581090 0.598552 0.603425 0.612211 0.612671 0.623982 0.643897 0.649613 0.661004 0.665048 0.681034 0.699709 0.724578 0.752610 0.786238 0.791013 0.822720 0.827567 0.831077 0.843751 0.885636 0.903266 0.913869 0.920434 0.943357 0.953000 0.972907 0.988059 1.006264 1.027171 1.042274 1.052514 1.099472 1.107172 1.118286 1.132567 1.167736 1.178675 1.253806 1.283207 1.316973 1.350559 1.463398 1.480750 1.573836 1.655582 1.714463 22.235138 22.392169 22.467729 22.504237 22.540649 22.560259 22.571134 22.602886 22.644341 22.662532 22.680701 22.697782 22.761386 22.765798 41.451443 41.533726 41.540249 29.116195 29.117146 29.117159 15.956585 15.954899 15.953676 15.953181 15.954423 15.952888 15.954292 15.955294 15.953541 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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 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 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 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.13255 0.85914 0.97580 0.87717 1.31038 1.08178 0.96692 0.42155 0.25780 0.33979 1.13236 0.85938 0.95251 0.89271 1.04194 1.14121 1.26285 0.27788 0.36608 0.51230 1.13254 0.85915 0.97603 0.86017 1.24204 1.10803 1.02261 0.41757 0.26214 0.36559 1.17436 0.81386 0.75355 0.45242 0.89999 0.91703 0.78853 -0.09258 -0.22811 0.20178 1.17436 0.81388 0.75309 0.45617 0.88450 0.86960 0.85081 -0.04085 -0.04373 -0.01310 1.17459 0.81368 0.78674 0.41514 0.91658 0.86171 0.69704 0.06216 0.07248 0.19162 1.17439 0.81380 0.75256 0.61923 0.92037 0.94064 0.74438 0.11613 0.19073 0.21317 1.17433 0.81395 0.75411 0.43778 0.91917 0.88640 0.81248 -0.15090 -0.09736 0.20513 1.17443 0.81398 0.75859 0.57099 0.92361 0.93985 0.73089 0.06905 0.17495 0.20209 1.17442 0.81398 0.75728 0.58059 0.95598 0.90572 0.73453 0.17978 0.01941 0.20242 1.17440 0.81412 0.75426 0.53531 0.91728 0.92721 0.76704 0.00949 0.08083 0.23634 1.17440 0.81396 0.75472 0.56572 0.90393 0.85692 0.84435 0.17889 0.09203 0.17362 1.17441 0.81400 0.75581 0.56076 0.86820 0.89032 0.84345 0.07951 0.15380 0.21507 1.17441 0.81414 0.75539 0.52674 0.87729 0.87968 0.84955 0.01710 0.16261 0.17832 1.17441 0.81413 0.75492 0.53558 0.89967 0.86568 0.84085 0.16182 0.03966 0.14444 1.17445 0.81413 0.75894 0.53748 0.88920 0.87799 0.82525 0.11216 0.13977 0.09766 1.17464 0.81383 0.80541 0.24837 0.79222 0.91458 0.73328 0.10013 0.14402 0.17369 0.50905 0.18237 0.51000 0.21157 0.51095 0.20845 0.51445 0.24637 0.51540 0.22160 0.51097 0.21692 0.51514 0.25076 0.51521 0.25061 0.51524 0.25011 0.47161 0.14117 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O O O C C C C C C C C C C C C C C H H H H H H H H H H -0.222879 -0.439221 -0.245870 0.319169 0.295269 0.008255 -0.485390 0.244910 -0.358418 -0.324129 -0.216273 -0.358558 -0.355321 -0.235229 -0.231176 -0.227032 0.099837 0.308582 0.278430 0.280599 0.239177 0.263002 0.272114 0.234095 0.234181 0.234650 0.387224 0.00000 4.57913232e-01 -5.23170916e-01 -6.25272314e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1639 -1.3298 -1.5893 2.3767 -77.8863 -99.6178 -97.2990 9.2645 -3.4702 0.0382 13.7148 -8.0168 -5.6980 9.2645 -3.4702 0.0382 41.6961 -10.5718 45.1644 34.7535 -59.5816 25.3230 2.5606 -7.1511 -13.1328 -7.9794 -3864.9165 -1540.1219 -310.3762 -160.7829 -6.5573 -12.7670 -26.6455 107.8496 1.7122 -815.6229 -797.2280 -300.4345 0.1980 36.7604 -35.0186 0 -764.2067042 9.79E-9 5.014E-5 10.196586,-5.9602775,-4.2363085,6.8879084,-2.5799956,0.02841 C01 [X(C14H10O3)] 0.4579132 -0.5231709 -0.6252723 @ 0.000060385 -0.000022096 0.000002917 0.000036338 -0.000004749 -0.000036126 -0.000007880 0.000018605 -0.000017295 0.000065527 -0.000021733 -0.000052143 -0.000238454 0.000005639 0.000211286 -0.000051403 0.000045500 -0.000052898 0.000030494 -0.000007570 0.000019744 -0.000010265 -0.000022006 -0.000003406 -0.000088575 0.000011881 0.000023499 -0.000009782 -0.000001639 0.000008485 0.000054822 0.000043147 0.000008422 0.000068797 -0.000041290 -0.000068341 0.000163189 0.000055551 -0.000067829 0.000053802 -0.000014779 -0.000031695 -0.000042157 -0.000025118 -0.000008454 -0.000016528 0.000017393 0.000011720 0.000001632 -0.000023332 0.000073926 -0.000003457 -0.000011150 -0.000028240 0.000010962 0.000002479 0.000000104 0.000006038 0.000007865 0.000009779 -0.000002035 -0.000005684 -0.000006593 -0.000014079 0.000006091 0.000013245 -0.000024512 -0.000018007 0.000005711 -0.000018271 -0.000004381 -0.000009134 0.000001459 -0.000013582 0.000000916 -0.000002492 -0.000010486 -0.000009207 -0.000023552 0.000033450 0.000001609 216.1479999999999 AuxInfo=1/0/N:16,14,15,11,12,13,9,10,7,5,4,8,6,17,1,2,3/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.1,17.1/rA:27O1OO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s1s4s5;s4;s7;s4;s8;s9s10;s5;s5;s12;s13;s14s15;s2s3s8;s7;s9;s10;s11;s12;s13;s14;s15;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000101386 EM64L-G09RevD.01 28-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C14H10O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 216.1479999999999 0 1 AuxInfo=1/0/N:16,14,15,11,12,13,9,10,7,5,4,8,6,17,1,2,3/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.1,17.1/rA:27O1OO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s1s4s5;s4;s7;s4;s8;s9s10;s5;s5;s12;s13;s14s15;s2s3s8;s7;s9;s10;s11;s12;s13;s14;s15;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24152.inp" -scrdir="/scratch/" chk=000101386-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 000101386 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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 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 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000231 0.000054 0.008917 0.003521 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.016392e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1059.0424661418 190 448 190 59 59 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 216.1479999999999 AuxInfo=1/0/N:16,14,15,11,12,13,9,10,7,5,4,8,6,17,1,2,3/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.1,17.1/rA:27O1OO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s1s4s5;s4;s7;s4;s8;s9s10;s5;s5;s12;s13;s14s15;s2s3s8;s7;s9;s10;s11;s12;s13;s14;s15;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.201318 0.000000 6.442836 2.322099 0.000000 2.399606 4.862203 4.310204 0.000000 2.405540 6.741611 5.348048 2.615027 0.000000 1.271750 6.241820 5.310674 1.507614 1.501037 0.000000 3.647958 3.706792 2.895902 1.415121 3.111891 2.567323 0.000000 4.811143 2.406465 2.444307 2.455823 4.514979 3.857996 1.417672 0.000000 2.847543 5.042155 5.125238 1.422487 3.847106 2.510557 2.446472 2.820705 0.000000 5.050696 2.776940 3.709694 2.843926 5.320497 4.349316 2.458842 1.418074 2.445294 0.000000 4.234809 4.189076 4.888429 2.460436 5.044621 3.817619 2.829981 2.446334 1.409215 1.412288 0.000000 3.662240 6.400526 4.866838 3.106845 1.421625 2.567161 3.154407 4.413563 4.359502 5.362415 5.334411 0.000000 2.854906 7.969568 6.413564 3.850532 1.422208 2.504203 4.367058 5.784672 5.011605 6.611228 6.280761 2.452587 0.000000 4.823357 7.367271 5.579842 4.504564 2.456749 3.851565 4.409162 5.606582 5.771168 6.658189 6.722362 1.411765 2.826122 0.000000 4.243885 8.755530 6.959480 5.042447 2.456972 3.808622 5.337344 6.731598 6.275771 7.693486 7.491512 2.829815 1.408019 2.450371 0.000000 5.059820 8.488592 6.590521 5.308999 2.837967 4.337261 5.356295 6.657413 6.596943 7.715867 7.683503 2.448982 2.446299 1.413897 1.416622 0.000000 6.100276 1.404230 1.254687 3.798591 5.420021 5.056039 2.489925 1.488132 4.308207 2.540084 3.824325 5.080634 6.615689 6.035287 7.364779 7.111954 0.000000 4.001141 4.039321 2.551875 2.193774 2.846498 2.822526 1.094582 2.164348 3.450282 3.438375 3.923834 2.707566 3.967515 3.751658 4.733233 4.645304 2.658718 0.000000 2.529996 6.114559 6.194506 2.166187 4.093140 2.669982 3.428072 3.915337 1.095076 3.445116 2.187121 4.795600 5.089941 6.178572 6.409319 6.874538 5.402397 4.345178 0.000000 6.119789 2.408099 4.009102 3.937259 6.389373 5.442684 3.443487 2.173197 3.442779 1.093459 2.187802 6.350318 7.685657 7.600032 8.739964 8.704489 2.755280 4.328654 4.360810 0.000000 4.898096 4.831981 5.849347 3.450747 5.985034 4.683833 3.924765 3.439332 2.173833 2.175800 1.094790 6.316203 7.183076 7.708985 8.430724 8.662845 4.711915 5.018586 2.523255 2.523021 0.000000 3.993927 5.631892 4.319292 2.814925 2.187274 2.804161 2.684824 3.735245 3.934206 4.629318 4.706009 1.094904 3.448177 2.171942 3.924381 3.437594 4.397846 2.438393 4.507559 5.554684 5.675471 0.000000 2.536972 8.439369 7.018639 4.102581 2.167508 2.667711 4.805725 6.194714 5.096902 6.892478 6.420091 3.435508 1.095033 3.920778 2.186371 3.447216 7.126652 4.541083 5.015680 7.974025 7.244983 4.341418 0.000000 5.779110 7.422946 5.627384 5.168828 3.447482 4.737622 4.891288 5.916382 6.385238 6.993659 7.191744 2.174555 3.921321 1.095273 3.443615 2.179549 6.161970 4.217206 6.869855 7.848795 8.170412 2.496118 5.015872 0.000000 4.909115 9.734642 7.892973 5.986219 3.448619 4.676986 6.321352 7.720746 7.181994 8.675818 8.434304 3.925167 2.173359 3.442962 1.095353 2.181535 8.338625 5.703625 7.238087 9.728491 9.351793 5.019715 2.523076 4.348957 0.000000 6.129349 9.306024 7.309934 6.382196 3.933705 5.432867 6.350003 7.606028 7.675788 8.711194 8.735474 3.441220 3.438840 2.179409 2.182298 1.095744 7.940041 5.574262 7.959574 9.672082 9.720958 4.340616 4.355486 2.510805 2.513396 0.000000 8.015889 0.994654 2.384402 5.694785 7.368381 7.007028 4.441952 3.260578 5.987148 3.767914 5.179541 6.930783 8.548037 7.764465 9.226669 8.874063 1.964295 4.580529 7.068996 3.371025 5.822900 6.187311 9.065790 7.730450 10.186964 9.615463 0.000000 C14H10O3 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 0 216.1479999999999 AuxInfo=1/0/N:16,14,15,11,12,13,9,10,7,5,4,8,6,17,1,2,3/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.1,17.1/rA:27O1OO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s1s4s5;s4;s7;s4;s8;s9s10;s5;s5;s12;s13;s14s15;s2s3s8;s7;s9;s10;s11;s12;s13;s14;s15;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7850576 0.2816228 0.2191426 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= 7503 NPrTT= 39168 LenC2= 6729 LenP2D= 22529. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 8.15D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 188 188 188 188 188 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -763.916319480062 -763.998150918776 -0.081831438714 -764.052969652716 -0.054818733940 -763.619944664427 0.433024988289 -764.177291368678 -0.557346704251 -764.203704046598 -0.026412677920 -764.206413918108 -0.002709871510 -764.206583027983 -0.000169109876 -764.206627697818 -0.000044669834 -764.206632491255 -0.000004793438 -764.206696611009 -0.000064119754 -764.206696708169 -0.000000097160 -764.206696813431 -0.000000105262 -764.206696952766 -0.000000139335 -764.206696965419 -0.000000012652 -764.206696966014 -0.000000000595 -764.206696966058 -0.000000000045 -764.206696966084 -0.000000000025 -764.206696966 18 7.604843286205e+02 -3.900875979812e+03 1.317142488084e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=168242921. IVT= 129496 IEndB= 129496 NGot= 402653184 MDV= 237894104 LenX= 237894104 LenY= 237857563 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652720 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=168121573. 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 9.20D-15 1.19D-09 XBig12= 4.86D+02 1.17D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 9.20D-15 1.19D-09 XBig12= 1.90D+02 2.83D+00. 81 vectors produced by pass 2 Test12= 9.20D-15 1.19D-09 XBig12= 1.06D+00 1.52D-01. 81 vectors produced by pass 3 Test12= 9.20D-15 1.19D-09 XBig12= 8.07D-04 3.28D-03. 70 vectors produced by pass 4 Test12= 9.20D-15 1.19D-09 XBig12= 1.81D-07 5.66D-05. 13 vectors produced by pass 5 Test12= 9.20D-15 1.19D-09 XBig12= 1.59D-11 3.74D-07. 3 vectors produced by pass 6 Test12= 9.20D-15 1.19D-09 XBig12= 2.03D-15 3.43D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 410 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 161.65 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 222.204 -12.886 176.983 -17.435 -4.946 85.760 395.733 -23.119 404.032 -54.501 -20.556 157.513 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1424.300S 2017-07-28T00:44:35.000+02:00 -18.81957 -18.77429 -18.75912 -10.04786 -9.99673 -9.94482 -9.93727 -9.93485 -9.93447 -9.93131 -9.92967 -9.92895 -9.92415 -9.92381 -9.92079 -9.91976 -9.91877 -1.02469 -0.95331 -0.94390 -0.80715 -0.79105 -0.72475 -0.71314 -0.69428 -0.68853 -0.61830 -0.60647 -0.57017 -0.55914 -0.54476 -0.51904 -0.49043 -0.46363 -0.44709 -0.42921 -0.42651 -0.41561 -0.41366 -0.40955 -0.40606 -0.39641 -0.38706 -0.37141 -0.36381 -0.35323 -0.34318 -0.33704 -0.33049 -0.32509 -0.31704 -0.31042 -0.28533 -0.25269 -0.25190 -0.24378 -0.24183 -0.24034 -0.20985 -0.11326 -0.09802 -0.06214 -0.04959 -0.02217 0.01027 0.03113 0.08141 0.09085 0.09257 0.10346 0.12014 0.12273 0.12805 0.13333 0.14123 0.14616 0.15013 0.15663 0.17708 0.17731 0.18918 0.20367 0.20735 0.22540 0.22594 0.23581 0.24162 0.25365 0.25678 0.26072 0.27237 0.27940 0.28052 0.29185 0.30181 0.32066 0.32339 0.33224 0.33997 0.34493 0.34872 0.35496 0.36070 0.36844 0.37160 0.37586 0.38031 0.38674 0.39329 0.39406 0.39617 0.40300 0.41755 0.42730 0.43362 0.43601 0.45567 0.45782 0.46942 0.48094 0.49353 0.49839 0.51074 0.52841 0.54062 0.55882 0.58109 0.59855 0.60342 0.61222 0.61268 0.62398 0.64391 0.64963 0.66101 0.66503 0.68101 0.69973 0.72458 0.75260 0.78624 0.79100 0.82272 0.82756 0.83107 0.84376 0.88564 0.90326 0.91385 0.92042 0.94336 0.95299 0.97291 0.98805 1.00624 1.02714 1.04225 1.05249 1.09943 1.10714 1.11827 1.13257 1.16773 1.17867 1.25381 1.28320 1.31697 1.35052 1.46340 1.48076 1.57384 1.65558 1.71446 22.23514 22.39217 22.46773 22.50424 22.54066 22.56026 22.57113 22.60289 22.64434 22.66254 22.68070 22.69778 22.76139 22.76580 41.45144 41.53373 41.54025 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O O O C C C C C C C C C C C C C C H H H H H H H H H H -0.222862 -0.439231 -0.245866 0.319137 0.295194 0.008241 -0.485267 0.244878 -0.358416 -0.324103 -0.216241 -0.358551 -0.355266 -0.235216 -0.231200 -0.227030 0.099846 0.308553 0.278426 0.280575 0.239161 0.263008 0.272096 0.234079 0.234189 0.234642 0.387224 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 O O O C C C C C C C C C C C C C C -0.222862 -0.052007 -0.245866 0.319137 0.295194 0.008241 -0.176714 0.244878 -0.079990 -0.043527 0.022919 -0.095543 -0.083170 -0.001137 0.002988 0.007611 0.099846 0.00000 -4.71537446e-01 -5.57808247e-01 5.83818643e-01 2.22203892e+02 -1.28860970e+01 1.76982517e+02 -1.74349660e+01 -4.94564331e+00 8.57596910e+01 -0.0004 0.0006 0.0010 1.9398 2.7057 9.1757 39.0359 50.6571 56.0595 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 39.0027 50.6491 56.0590 74.8053 127.8606 151.3511 174.0221 217.9449 246.1781 290.6158 333.6332 385.3045 404.2188 421.7232 430.7146 448.8544 494.7458 562.7192 594.0057 602.4478 614.5983 639.3205 674.9690 691.9053 702.2587 714.2538 740.3471 795.8425 806.1788 840.5881 862.4546 929.0909 948.9358 963.6520 970.6439 988.7272 989.6183 993.1945 1006.3530 1010.0333 1027.0753 1039.0360 1085.9445 1094.3411 1127.2112 1168.4809 1175.4623 1183.4618 1190.4908 1269.4218 1305.6280 1318.1626 1327.8668 1384.6810 1392.1760 1424.4482 1434.3819 1467.2925 1479.1490 1538.5923 1583.1207 1591.6048 1606.8717 1609.1745 1645.2709 3130.6402 3140.0376 3145.1229 3150.7071 3158.9978 3161.3207 3163.7331 3170.8092 3181.0381 3531.1582 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