Gaussian 09 GINC-KIMIK2068 CBGUSER 000252661 EM64L-G09RevD.01 15-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 195.58079999999995 0 1 AuxInfo=1/0/N:8,6,7,4,5,11,13,10,3,9,12,14,1,2/E:(2,3)(4,5)/CRV:6.3,7.3,8.3,10.3,11.3,12.3/rA:29ClOCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s3;s9;s9;s1s10;s11;s2s12s13;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s11;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11773.inp" -scrdir="/scratch/" chk=000252661.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000252661 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 35 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 1 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 13 13 12 14 29 4 5 9 15 6 16 17 7 18 19 8 20 21 8 22 23 24 25 10 11 12 26 13 27 14 14 28 1.7186 1.3673 0.9928 1.5437 1.5437 1.5133 1.1204 1.5346 1.1058 1.1062 1.5346 1.1062 1.1058 1.5355 1.1069 1.1061 1.5355 1.1061 1.1069 1.107 1.1057 1.4018 1.4078 1.3948 1.0914 1.3924 1.0912 1.4051 1.4057 1.0888 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 4 4 4 5 5 9 3 3 3 6 6 16 3 3 3 7 7 18 4 4 4 8 8 20 5 5 5 8 8 22 6 6 6 7 7 24 3 3 10 9 9 12 9 9 13 1 1 10 11 11 14 2 2 12 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 29 5 9 15 9 15 15 6 16 17 16 17 17 7 18 19 18 19 19 8 20 21 20 21 21 8 22 23 22 23 23 7 24 25 24 25 25 10 11 11 12 26 26 13 27 27 10 14 14 14 28 28 12 13 13 113.0929 110.6648 110.8618 107.6644 110.8585 107.6651 109.0026 110.7247 109.8061 110.2125 110.2229 109.7588 106.0109 110.7252 110.212 109.8061 109.7592 110.2226 106.0108 111.3302 109.9058 109.7719 109.7822 109.9147 105.9966 111.3305 109.7717 109.9058 109.9146 109.7821 105.9967 111.3277 109.7038 109.9424 109.7035 109.9423 106.085 120.9405 119.7064 119.3531 119.8129 120.4681 119.719 121.2822 119.6802 119.0376 120.1033 119.4434 120.4534 118.9455 121.7901 119.2644 124.1225 115.7245 120.153 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D86 29 29 5 5 5 9 9 9 15 15 15 4 4 4 9 9 9 15 15 15 4 4 5 5 15 15 3 3 3 16 16 16 17 17 17 3 3 3 18 18 18 19 19 19 4 4 4 20 20 20 21 21 21 5 5 5 22 22 22 23 23 23 3 3 11 11 3 3 10 10 9 9 26 26 9 9 27 27 1 1 10 10 11 11 28 28 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 12 13 6 16 17 6 16 17 6 16 17 7 18 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D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 174 174 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 29 29 29 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= 7021 NPrTT= 34791 LenC2= 6431 LenP2D= 21487. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 4.64D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00459 0.00483 0.00583 0.00590 0.01437 0.01811 0.01881 0.02018 0.02032 0.02069 0.02075 0.02090 0.02108 0.02120 0.02124 0.02129 0.03653 0.03742 0.03857 0.04186 0.04753 0.04811 0.04895 0.05193 0.05479 0.05618 0.06033 0.06517 0.08026 0.08092 0.08098 0.08115 0.08116 0.08303 0.08598 0.12024 0.12056 0.12929 0.14147 0.16000 0.16004 0.16074 0.16256 0.17379 0.17724 0.21266 0.22544 0.24117 0.24989 0.25043 0.25304 0.27089 0.27141 0.27315 0.27745 0.28647 0.28736 0.29212 0.31511 0.32211 0.32923 0.32934 0.32950 0.33007 0.33012 0.33020 0.33053 0.33054 0.33101 0.33227 0.34672 0.34739 0.34977 0.41294 0.41706 0.44625 0.45255 0.45483 0.48809 0.49294 0.53531 RFO step: Lambda=-6.66628154D-06. 1 2 3 0.00124435 0.00000124 0.00000000 0.00000103 0.00000038 0.00000038 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 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 D86 3.47593 2.64273 1.87919 2.94295 2.94295 2.88437 2.09950 2.92375 2.09198 2.09754 2.92375 2.09753 2.09198 2.92412 2.09788 2.09234 2.92412 2.09233 2.09788 2.09770 2.09221 2.68286 2.68279 2.64926 2.06896 2.66356 2.07160 2.67669 2.66939 2.06749 1.91747 1.91943 1.95963 1.87075 1.95961 1.87075 1.87880 1.94810 1.91338 1.90300 1.92921 1.90538 1.86261 1.94810 1.90299 1.91337 1.90539 1.92921 1.86261 1.94368 1.90561 1.91817 1.90459 1.92599 1.86393 1.94368 1.91817 1.90561 1.92599 1.90458 1.86393 1.93737 1.90492 1.92466 1.90492 1.92466 1.86573 2.10673 2.11876 2.05770 2.09276 2.10739 2.08303 2.12578 2.07988 2.07753 2.09788 2.04970 2.13560 2.09786 2.12671 2.05862 2.15757 2.06895 2.05667 0.00001 -3.14159 -0.96915 -3.11270 1.13725 3.11859 0.97505 -1.05820 1.05892 -1.08463 -3.11787 0.96915 -1.13726 3.11269 -3.11858 1.05819 -0.97504 -1.05892 3.11785 1.08461 1.08664 -2.05498 -1.08676 2.05481 3.14154 -0.00008 0.97723 -1.12710 3.11702 3.11171 1.00737 -1.03169 -1.12777 3.05108 1.01201 -0.97722 -3.11702 1.12710 1.12779 -1.01200 -3.05107 -3.11169 1.03170 -1.00737 -0.96562 1.13469 -3.10392 1.13931 -3.04356 -0.99899 -3.10091 -1.00059 1.04398 0.96562 -1.13470 3.10392 3.10091 1.00059 -1.04398 -1.13931 3.04356 0.99899 3.14157 -0.00003 0.00000 -3.14159 -3.14157 0.00003 0.00000 -3.14159 3.14159 0.00000 0.00000 3.14159 0.00000 -3.14159 3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 -3.14159 0.00000 0.00000 3.14159 0.00037 -0.00158 -0.00021 -0.00003 -0.00003 -0.00006 0.00003 -0.00008 0.00002 -0.00007 -0.00008 -0.00007 0.00002 -0.00003 -0.00004 0.00003 -0.00003 0.00003 -0.00004 -0.00007 0.00004 0.00025 -0.00024 -0.00023 -0.00015 0.00009 -0.00005 -0.00005 0.00016 -0.00008 -0.00015 0.00004 -0.00003 0.00000 -0.00003 0.00000 0.00002 -0.00004 0.00002 0.00006 0.00001 0.00000 -0.00004 -0.00004 0.00006 0.00002 0.00000 0.00001 -0.00004 0.00001 0.00002 0.00000 -0.00001 0.00002 -0.00004 0.00001 0.00000 0.00002 0.00002 -0.00001 -0.00004 0.00000 0.00002 0.00000 0.00002 0.00000 -0.00005 0.00002 -0.00013 0.00011 -0.00034 0.00004 0.00029 0.00014 -0.00004 -0.00010 -0.00024 -0.00014 0.00038 -0.00018 -0.00010 0.00028 0.00030 -0.00019 -0.00012 0.00000 0.00000 -0.00002 -0.00002 -0.00001 0.00001 0.00002 0.00002 0.00000 0.00001 0.00001 0.00002 0.00001 0.00002 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00003 0.00002 -0.00001 -0.00002 0.00002 -0.00006 -0.00007 -0.00003 0.00001 -0.00002 0.00003 0.00006 0.00003 0.00007 0.00001 -0.00002 0.00002 0.00000 0.00004 -0.00001 0.00003 0.00006 0.00002 -0.00002 0.00002 -0.00003 0.00000 -0.00004 0.00001 0.00002 -0.00002 0.00003 -0.00003 -0.00006 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00207 0.00015 0.00035 -0.00001 -0.00001 -0.00012 0.00009 0.00000 -0.00008 -0.00005 0.00000 -0.00005 -0.00008 -0.00005 -0.00006 -0.00007 -0.00005 -0.00007 -0.00006 -0.00005 -0.00009 0.00025 -0.00027 -0.00061 -0.00018 -0.00004 -0.00006 -0.00036 -0.00011 -0.00003 0.00011 -0.00013 -0.00002 -0.00005 -0.00002 -0.00005 0.00027 -0.00007 0.00009 -0.00007 0.00001 -0.00002 0.00006 -0.00007 -0.00007 0.00009 -0.00002 0.00001 0.00006 -0.00012 0.00001 0.00005 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2.09732 2.09200 2.92408 2.09772 2.09240 2.92408 2.09240 2.09772 2.09745 2.09227 2.68371 2.68211 2.64831 2.06840 2.66384 2.07146 2.67640 2.66971 2.06728 1.91616 1.91998 1.95925 1.87079 1.95924 1.87079 1.87895 1.94839 1.91314 1.90385 1.92889 1.90545 1.86193 1.94840 1.90385 1.91313 1.90545 1.92888 1.86193 1.94434 1.90593 1.91801 1.90473 1.92587 1.86303 1.94434 1.91801 1.90592 1.92587 1.90472 1.86304 1.93818 1.90520 1.92441 1.90520 1.92441 1.86479 2.10674 2.11833 2.05811 2.09066 2.10757 2.08495 2.12667 2.07966 2.07686 2.09660 2.04840 2.13818 2.09710 2.12573 2.06035 2.15893 2.06861 2.05565 0.00000 3.14159 -0.96835 -3.11152 1.13889 3.11974 0.97657 -1.05621 1.06007 -1.08309 -3.11587 0.96835 -1.13890 3.11151 -3.11973 1.05620 -0.97657 -1.06008 3.11586 1.08308 1.08675 -2.05486 -1.08680 2.05478 3.14157 -0.00003 0.97564 -1.12950 3.11561 3.10978 1.00465 -1.03343 -1.13067 3.04738 1.00930 -0.97563 -3.11561 1.12950 1.13068 -1.00930 -3.04737 -3.10977 1.03344 -1.00464 -0.96348 1.13788 -3.10184 1.14236 -3.03946 -0.99600 -3.09893 -0.99757 1.04589 0.96347 -1.13789 3.10184 3.09893 0.99757 -1.04589 -1.14236 3.03946 0.99600 3.14158 -0.00001 0.00000 3.14159 -3.14158 0.00002 0.00000 -3.14159 3.14159 0.00000 0.00000 3.14159 0.00000 -3.14159 3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 -3.14159 0.00000 0.00000 3.14159 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001582 0.000149 0.004818 0.001244 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.125546e-06 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 1 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 13 13 12 14 29 4 5 9 15 6 16 17 7 18 19 8 20 21 8 22 23 24 25 10 11 12 26 13 27 14 14 28 1.8394 1.3985 0.9944 1.5573 1.5573 1.5263 1.111 1.5472 1.107 1.11 1.5472 1.11 1.107 1.5474 1.1102 1.1072 1.5474 1.1072 1.1102 1.1101 1.1071 1.4197 1.4197 1.4019 1.0948 1.4095 1.0962 1.4164 1.4126 1.0941 -DE/DX = 0.0004|-DE/DX = -0.0016|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001 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 14 4 4 4 5 5 9 3 3 3 6 6 16 3 3 3 7 7 18 4 4 4 8 8 20 5 5 5 8 8 22 6 6 6 7 7 24 3 3 10 9 9 12 9 9 13 1 1 10 11 11 14 2 2 12 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 29 5 9 15 9 15 15 6 16 17 16 17 17 7 18 19 18 19 19 8 20 21 20 21 21 8 22 23 22 23 23 7 24 25 24 25 25 10 11 11 12 26 26 13 27 27 10 14 14 14 28 28 12 13 13 109.8631 109.9754 112.2787 107.1862 112.2772 107.186 107.6471 111.6177 109.6284 109.0337 110.5357 109.17 106.7197 111.6179 109.0334 109.6281 109.1708 110.5356 106.7195 111.3646 109.1835 109.9029 109.1249 110.3508 106.7954 111.3646 109.9031 109.1833 110.3511 109.1245 106.7955 111.0034 109.1437 110.2748 109.1438 110.2747 106.8983 120.7066 121.3958 117.8976 119.9062 120.7447 119.3491 121.7982 119.1683 119.0334 120.1996 117.4394 122.3609 120.1984 121.8515 117.9501 123.6194 118.5421 117.8386 -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 = 0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0004|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = -0.0001 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 29 29 5 5 5 9 9 9 15 15 15 4 4 4 9 9 9 15 15 15 4 4 5 5 15 15 3 3 3 16 16 16 17 17 17 3 3 3 18 18 18 19 19 19 4 4 4 20 20 20 21 21 21 5 5 5 22 22 22 23 23 23 3 3 11 11 3 3 10 10 9 9 26 26 9 9 27 27 1 1 10 10 11 11 28 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 14 14 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 12 13 6 16 17 6 16 17 6 16 17 7 18 19 7 18 19 7 18 19 10 11 10 11 10 11 8 20 21 8 20 21 8 20 21 8 22 23 8 22 23 8 22 23 7 24 25 7 24 25 7 24 25 6 24 25 6 24 25 6 24 25 12 26 12 26 13 27 13 27 1 14 1 14 14 28 14 28 2 13 2 13 2 12 2 0.0005 180.0002 -55.5283 -178.3444 65.1594 178.6821 55.8661 -60.6302 60.6716 -62.1445 -178.6408 55.528 -65.1605 178.3438 -178.6815 60.63 -55.8658 -60.6719 178.6396 62.1438 62.26 -117.7416 -62.2667 117.7317 179.9972 -0.0044 55.9914 -64.5783 178.592 178.2879 57.7183 -59.1115 -64.6166 174.8137 57.984 -55.9908 -178.5918 64.5783 64.6174 -57.9836 -174.8135 -178.2869 59.1121 -57.7178 -55.3262 65.013 -177.8417 65.2779 -174.3829 -57.2377 -177.6688 -57.3296 59.8156 55.3259 -65.0133 177.8415 177.669 57.3298 -59.8154 -65.2777 174.3831 57.2379 179.9986 -0.0015 0.0002 180.0001 -179.9985 0.0018 0.0 -179.9997 179.9998 -0.0002 -0.0001 179.9999 -0.0001 -179.9998 179.9996 -0.0001 -0.0001 -179.9999 179.9999 0.0001 -179.9997 0.0001 0.0 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 = 0.0001|-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 = 0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 195.58079999999995 AuxInfo=1/0/N:8,6,7,4,5,11,13,10,3,9,12,14,1,2/E:(2,3)(4,5)/CRV:6.3,7.3,8.3,10.3,11.3,12.3/rA:29ClOCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s3;s9;s9;s1s10;s11;s2s12s13;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s11;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.038888 0.000000 5.236435 5.681618 0.000000 5.581184 6.413550 1.543714 0.000000 5.581373 6.413429 1.543715 2.539305 0.000000 7.005400 7.911633 2.532700 1.534565 2.965476 0.000000 7.005543 7.911537 2.532708 2.965478 1.534565 2.535797 0.000000 7.280319 8.457686 2.964342 2.535092 2.535097 1.535465 1.535465 0.000000 4.003868 4.169146 1.513337 2.517364 2.517316 3.874693 3.874666 4.367798 0.000000 2.702511 3.706398 2.537053 3.103023 3.103189 4.530720 4.530831 4.879278 1.401796 0.000000 4.503918 3.626126 2.526568 3.587878 3.587604 4.866147 4.865954 5.490055 1.407780 2.425197 0.000000 1.718630 2.449333 3.814014 4.394281 4.394351 5.872645 5.872696 6.273987 2.419598 1.394753 2.785354 0.000000 4.011663 2.348145 3.817177 4.758472 4.758219 6.141750 6.141562 6.766747 2.440564 2.818122 1.392413 2.436063 0.000000 2.702240 1.367293 4.317023 5.082794 5.082687 6.566157 6.566077 7.097798 2.803844 2.430270 2.410233 1.405102 1.405658 0.000000 6.129953 6.109951 1.120435 2.165203 2.165214 2.755111 2.755135 3.310175 2.156334 3.445218 2.580975 4.575907 3.972806 4.789103 0.000000 5.727180 6.244766 2.182325 1.105762 3.498611 2.179614 3.969018 3.495028 2.749264 3.397036 3.506837 4.486126 4.578581 4.985880 2.500521 0.000000 4.969817 6.298133 2.187850 1.106188 2.828127 2.174000 3.389915 2.828343 2.760095 2.806036 4.022454 4.071539 4.999744 5.014033 3.092932 1.766668 0.000000 4.970021 6.297981 2.187846 2.828131 1.106188 3.389933 2.174003 2.828367 2.760033 2.806210 4.022179 4.071599 4.999471 5.013897 3.092935 3.833628 2.667919 0.000000 5.727507 6.244563 2.182327 3.498612 1.105763 3.969008 2.179611 3.495030 2.749195 3.397307 3.506361 4.486255 4.578137 4.985703 2.500531 4.338813 3.833632 1.766668 0.000000 7.714613 8.250102 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3.516921 3.516922 2.192591 2.192592 1.107149 5.485206 6.072899 6.555062 7.474711 7.884409 8.306920 4.163389 4.362781 3.839718 3.839739 4.362780 2.503120 2.536997 2.537000 2.503116 1.781145 0.000000 2.933425 4.639671 2.783705 3.047466 3.047568 4.354958 4.355028 4.533390 2.191683 1.094846 3.436546 2.160712 3.921720 3.449351 3.842980 3.531461 2.421909 2.422030 3.531617 5.120845 4.893194 4.893301 5.120905 4.195272 5.632586 0.000000 5.718529 4.580072 2.770745 3.879224 3.879111 4.939420 4.939336 5.630254 2.175831 3.427511 1.096245 3.879436 2.165231 3.432637 2.342489 3.725644 4.562119 4.562007 3.725437 4.740424 5.811405 5.811281 4.740332 6.176430 6.500284 4.348923 0.000000 4.945506 2.606773 4.761782 5.745013 5.744895 7.081528 7.081436 7.768832 3.470153 3.921114 2.193457 3.408148 1.094069 2.154319 4.712317 5.461814 6.085867 6.085734 5.461600 7.067914 7.840486 7.840342 7.067817 8.093201 8.745095 5.015422 2.519058 0.000000 2.468923 0.994427 6.223894 6.875881 6.875834 8.401057 8.401019 8.890145 4.717200 3.927991 4.416855 2.532405 3.248081 1.972217 6.779195 6.752254 6.605225 6.605156 6.752177 8.835504 8.963312 8.963252 8.835466 8.756506 9.991124 4.626328 5.373832 3.578361 0.000000 1.2419130 0.2853482 0.2566046 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= 175 175 175 175 175 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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= 7021 NPrTT= 34791 LenC2= 6391 LenP2D= 21336. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 5.11D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 176 176 176 176 176 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1000.41212080276 -1000.46806122889 -0.055940426131 -1000.71430611347 -0.246244884581 -1000.71875588185 -0.004449768376 -1000.74578492088 -0.027029039033 -1000.74620491871 -0.000419997831 -1000.74627877426 -0.000073855549 -1000.74628511678 -0.000006342521 -1000.74628611976 -0.000001002981 -1000.74629118233 -0.000005062568 -1000.74629132732 -0.000000144995 -1000.74629127762 0.000000049702 -1000.74629148202 -0.000000204401 -1000.74629148820 -0.000000006180 -1000.74629148848 -0.000000000276 -1000.74629148852 -0.000000000045 -1000.74629148850 0.000000000022 -1000.74629149 17 9.972221632537e+02 -4.288204850789e+03 1.321612158605e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889722. IVT= 115796 IEndB= 115796 NGot= 402653184 MDV= 275631043 LenX= 275631043 LenY= 275598918 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.92580388e-01 6.35914370e-02 4.13788664e-05 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 17 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.026090579 0.046020609 0.000012839 0.028435317 0.003008779 0.000005696 0.002841861 -0.001023011 -0.000000894 -0.001980576 -0.002830865 -0.004614804 -0.001983733 -0.002833779 0.004612340 -0.003998696 0.002905155 -0.007091189 -0.004000950 0.002898110 0.007094805 -0.007060315 0.000646636 -0.000000852 -0.009536090 -0.009173468 -0.000007418 -0.003482811 0.002684844 0.000001220 -0.002843863 -0.005856621 -0.000001051 -0.020663614 -0.033563789 -0.000009032 0.000567061 -0.000016500 0.000000356 -0.004198040 -0.007618981 -0.000001936 0.002219629 0.005891395 0.000003908 0.001018612 -0.000911515 -0.000514823 0.000055574 0.001822360 0.001555671 0.000057971 0.001824295 -0.001554125 0.001018556 -0.000911757 0.000513671 0.000368866 -0.002055065 0.001164090 -0.000708047 0.000520749 -0.001143856 -0.000708235 0.000519185 0.001144154 0.000369148 -0.002053169 -0.001166116 0.001761872 0.001507338 0.000000373 -0.001503597 -0.000159616 -0.000000124 -0.000479839 0.002324632 0.000000259 -0.002522285 -0.002285676 -0.000001549 0.003336348 -0.001169366 -0.000000121 -0.002470703 -0.000110908 -0.000001494 0.046020609 0.008215736 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1000.75552588784 -1000.75560204125 -0.000076153405 -1000.75558905154 0.000012989707 -1000.75560838444 -0.000019332902 -1000.75560880726 -0.000000422818 -1000.75560886760 -0.000000060332 -1000.75560887003 -0.000000002438 -1000.75560887052 -0.000000000485 -1000.75560887055 -0.000000000027 -1000.75560887055 -0.000000000004 -1000.75560887 10 9.966079929145e+02 -4.257735841001e+03 1.306695434986e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889722. IVT= 115796 IEndB= 115796 NGot= 402653184 MDV= 275631043 LenX= 275631043 LenY= 275598918 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= 15931 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 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 -100.718625 -18.797601 -9.980597 -9.969697 -9.919682 -9.917792 -9.913740 -9.912669 -9.907837 -9.892304 -9.892295 -9.891016 -9.891013 -9.890008 -9.197472 -7.022827 -7.009970 -7.009167 -0.978382 -0.811429 -0.774285 -0.750646 -0.700913 -0.676037 -0.667238 -0.650613 -0.571221 -0.566083 -0.545335 -0.525451 -0.502711 -0.492097 -0.451647 -0.432021 -0.409236 -0.399827 -0.389779 -0.388622 -0.380399 -0.375819 -0.373484 -0.342067 -0.337519 -0.331094 -0.326720 -0.309228 -0.307742 -0.298921 -0.295888 -0.287947 -0.287814 -0.274254 -0.261126 -0.258506 -0.229100 -0.198616 -0.048032 -0.032999 -0.032050 0.049628 0.086302 0.090463 0.091249 0.100965 0.101202 0.111809 0.124388 0.125324 0.134173 0.148701 0.156856 0.164949 0.170592 0.171905 0.183669 0.191819 0.192719 0.204565 0.210013 0.211303 0.216324 0.216772 0.229150 0.229419 0.250650 0.266888 0.274449 0.291674 0.297414 0.301833 0.308157 0.314884 0.324595 0.328569 0.337406 0.346774 0.360424 0.364179 0.366161 0.374458 0.394416 0.396167 0.397634 0.416250 0.418806 0.424675 0.428529 0.440803 0.461339 0.468338 0.486082 0.495867 0.503042 0.505133 0.514111 0.530679 0.546527 0.583650 0.605649 0.625302 0.640643 0.652336 0.669597 0.694429 0.695696 0.718115 0.730126 0.739026 0.790581 0.798488 0.816438 0.850945 0.874519 0.911741 0.926182 0.937300 0.953571 0.957443 0.979736 1.005954 1.037058 1.047035 1.053908 1.080993 1.112615 1.113176 1.118171 1.139452 1.169509 1.170750 1.184200 1.210707 1.219390 1.248118 1.337198 1.369781 1.430378 1.434616 1.472021 1.725208 5.863467 5.900263 5.908520 8.821130 22.293640 22.490324 22.541823 22.572555 22.597722 22.617902 22.653945 22.671240 22.681538 22.694553 22.714851 22.780346 41.516179 217.725514 137.016908 29.116820 15.956347 15.955098 15.953481 15.955055 15.954442 15.954971 15.957656 15.957300 15.958324 15.957902 15.958735 15.958486 21.398372 20.479963 20.496612 20.498273 2.565427 2.101135 2.010944 1.492291 1.573700 1.905619 1.399435 1.657137 1.537537 1.636716 1.362798 1.577940 1.462059 1.289134 1.333506 1.192019 1.537644 1.232076 1.390754 0.964262 1.197897 1.233340 1.330395 1.274881 1.763997 1.147200 1.437359 1.848809 2.006116 1.132084 1.404965 2.188357 1.510141 1.137993 1.420880 1.373105 1.457613 1.731987 1.450927 1.718709 2.681664 1.743795 1.131388 1.219088 1.766713 1.014075 1.069826 1.115769 1.190435 1.105988 0.831354 1.751143 1.203135 1.449441 1.714929 1.538181 1.496997 1.312092 1.521083 1.333314 1.119611 1.140822 1.259784 1.251058 1.440734 0.986869 1.172220 1.232093 1.759125 1.366446 1.546820 1.294033 1.365166 1.653510 1.766344 1.286245 1.544777 1.464219 1.651519 1.861510 2.253848 1.690983 1.725974 1.948187 1.416080 1.915805 2.269358 1.750393 1.890205 2.671635 2.080411 2.574085 1.975888 1.859597 2.504282 2.023401 2.446021 2.069104 2.752096 2.169099 3.020928 2.713988 2.166134 2.271560 2.756683 2.525205 2.432686 1.552034 2.769135 2.413953 2.683246 2.206878 2.529569 2.922958 2.961461 2.878718 2.724388 3.022762 2.947075 3.126188 3.011825 3.162760 2.959930 2.938044 2.856102 2.845076 2.740602 2.556101 3.028999 3.267953 2.792749 2.624018 2.765530 2.677959 2.724650 2.859152 2.789625 2.761903 2.996890 2.844401 3.017091 5.058924 16.517245 16.577467 16.515743 34.872782 57.407501 57.418115 57.410780 57.409330 57.412909 57.402157 57.399576 57.364776 57.387766 57.393137 57.395809 57.383636 105.845552 561.954953 9.966079929145D+02 PT720.900S 2018-02-15T20:57:14.000+01:00 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 Cl O C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.016927 -0.414332 -0.217633 -0.450347 -0.450347 -0.405433 -0.405432 -0.389726 0.629114 -0.368001 -0.487964 -0.412945 -0.332441 0.370530 0.207584 0.219257 0.201089 0.201108 0.219255 0.196845 0.202149 0.202149 0.196844 0.192348 0.201187 0.255350 0.242350 0.257162 0.357208 0.00000 -9.91779 -9.91374 -9.91267 -9.90784 -9.89230 -9.89229 -9.89102 -9.89101 -9.89001 -9.19747 -7.02283 -7.00997 -7.00917 -0.97838 -0.81143 -0.77428 -0.75065 -0.70091 -0.67604 -0.66724 -0.65061 -0.57122 -0.56608 -0.54534 -0.52545 -0.50271 -0.49210 -0.45165 -0.43202 -0.40924 -0.39983 -0.38978 -0.38862 -0.38040 -0.37582 -0.37348 -0.34207 -0.33752 -0.33109 -0.32672 -0.30923 -0.30774 -0.29892 -0.29589 -0.28795 -0.28781 -0.27425 -0.26113 -0.25851 -0.22910 -0.19862 -0.04803 -0.03300 -0.03205 0.04963 0.08630 0.09046 0.09125 0.10096 0.10120 0.11181 0.12439 0.12532 0.13417 0.14870 0.15686 0.16495 0.17059 0.17190 0.18367 0.19182 0.19272 0.20457 0.21001 0.21130 0.21632 0.21677 0.22915 0.22942 0.25065 0.26689 0.27445 0.29167 0.29741 0.30183 0.30816 0.31488 0.32460 0.32857 0.33741 0.34677 0.36042 0.36418 0.36616 0.37446 0.39442 0.39617 0.39763 0.41625 0.41881 0.42467 0.42853 0.44080 0.46134 0.46834 0.48608 0.49587 0.50304 0.50513 0.51411 0.53068 0.54653 0.58365 0.60565 0.62530 0.64064 0.65234 0.66960 0.69443 0.69570 0.71812 0.73013 0.73903 0.79058 0.79849 0.81644 0.85094 0.87452 0.91174 0.92618 0.93730 0.95357 0.95744 0.97974 1.00595 1.03706 1.04703 1.05391 1.08099 1.11262 1.11318 1.11817 1.13945 1.16951 1.17075 1.18420 1.21071 1.21939 1.24812 1.33720 1.36978 1.43038 1.43462 1.47202 1.72521 5.86347 5.90026 5.90852 8.82113 22.29364 22.49032 22.54182 22.57256 22.59772 22.61790 22.65394 22.67124 22.68154 22.69455 22.71485 22.78035 41.51618 217.72551 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 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 -100.71863 -18.79760 -9.98060 -9.96970 -9.91968 -9.91779 -9.91374 -9.91267 -9.90784 -9.89230 -9.89229 -9.89102 -9.89101 -9.89001 -9.19747 -7.02283 -7.00997 -7.00917 -0.97838 -0.81143 -0.77428 -0.75065 -0.70091 -0.67604 -0.66724 -0.65061 -0.57122 -0.56608 -0.54534 -0.52545 -0.50271 -0.49210 -0.45165 -0.43202 -0.40924 -0.39983 -0.38978 -0.38862 -0.38040 -0.37582 -0.37348 -0.34207 -0.33752 -0.33109 -0.32672 -0.30923 -0.30774 -0.29892 -0.29589 -0.28795 -0.28781 -0.27425 -0.26113 -0.25851 -0.22910 -0.19862 -0.04803 -0.03300 -0.03205 0.04963 0.08630 0.09046 0.09125 0.10096 0.10120 0.11181 0.12439 0.12532 0.13417 0.14870 0.15686 0.16495 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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 Cl O C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.076044 -0.414012 -0.219570 -0.438628 -0.438628 -0.396997 -0.396996 -0.383513 0.600360 -0.383398 -0.479429 -0.313795 -0.319455 0.346732 0.204389 0.217277 0.194451 0.194457 0.217276 0.192462 0.202127 0.202128 0.192461 0.188601 0.201207 0.255959 0.239365 0.253693 0.357520 0.00000 -8.33041024e-01 -7.57545408e-02 -1.01267075e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.1174 -0.1925 -0.0003 2.1261 -91.6896 -88.2974 -93.8146 2.5777 0.0011 0.0020 -0.4224 2.9698 -2.5474 2.5777 0.0011 0.0020 -34.1517 -65.9391 -0.0176 -11.8634 5.1253 0.0019 -15.9744 -15.2541 -0.0117 0.0035 -4294.5417 -861.4414 -409.4056 7.3099 -0.1768 -174.1290 -0.0633 -0.2396 -0.0894 -865.2690 -806.7172 -227.5217 -0.0031 -0.0834 -49.1700 0 -1000.7556089 7.084E-9 3.27E-4 -0.3140248,2.2079684,-1.8939436,1.9164297,0.0008394,0.0014821 C01 [X(C12H15Cl1O1)] -0.833041 -0.0757545 -0.0001013 @ 0.000148470 0.000335572 0.000000066 -0.001436363 -0.000090742 0.000000036 -0.000081744 -0.000092499 0.000000840 -0.000013626 0.000060729 0.000152721 -0.000013509 0.000060563 -0.000153510 0.000151945 0.000015721 0.000158963 0.000152023 0.000016015 -0.000159113 0.000211597 -0.000075559 0.000000075 0.000132206 -0.000378718 -0.000000041 0.000197141 0.000975365 0.000000368 -0.000302151 0.000270620 -0.000000500 -0.000621948 -0.001059807 -0.000000310 0.000400586 -0.000306383 -0.000000190 0.001737834 0.000730121 0.000000301 0.000002958 -0.000029870 0.000000097 0.000012807 0.000006157 -0.000021538 -0.000011270 -0.000071967 -0.000128690 -0.000011893 -0.000071964 0.000128793 0.000012703 0.000006170 0.000021498 -0.000055479 0.000067323 -0.000103683 -0.000027826 -0.000018990 -0.000037997 -0.000027900 -0.000018975 0.000038002 -0.000055527 0.000067229 0.000103855 -0.000143559 -0.000046298 -0.000000035 -0.000039964 0.000032336 0.000000006 -0.000023116 -0.000194510 0.000000035 0.000047001 0.000027340 0.000000175 -0.000199167 -0.000043609 -0.000000012 -0.000142232 -0.000171370 -0.000000211 195.58079999999995 AuxInfo=1/0/N:8,6,7,4,5,11,13,10,3,9,12,14,1,2/E:(2,3)(4,5)/CRV:6.3,7.3,8.3,10.3,11.3,12.3/rA:29ClOCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s3;s9;s9;s1s10;s11;s2s12s13;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s11;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000252661 EM64L-G09RevD.01 15-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C12H15ClO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 195.58079999999995 0 1 AuxInfo=1/0/N:8,6,7,4,5,11,13,10,3,9,12,14,1,2/E:(2,3)(4,5)/CRV:6.3,7.3,8.3,10.3,11.3,12.3/rA:29ClOCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s3;s9;s9;s1s10;s11;s2s12s13;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s11;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12186.inp" -scrdir="/scratch/" chk=000252661-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 000252661 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 35 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.001780 0.000337 0.016178 0.004869 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.505623e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 953.6768230257 178 408 178 56 56 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 29 29 29 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 0 195.58079999999995 AuxInfo=1/0/N:8,6,7,4,5,11,13,10,3,9,12,14,1,2/E:(2,3)(4,5)/CRV:6.3,7.3,8.3,10.3,11.3,12.3/rA:29ClOCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s3;s9;s9;s1s10;s11;s2s12s13;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s11;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.074161 0.000000 5.374003 5.792302 0.000000 5.745530 6.549111 1.557342 0.000000 5.745559 6.549043 1.557343 2.551017 0.000000 7.184703 8.060593 2.567968 1.547182 2.983318 0.000000 7.184725 8.060539 2.567971 2.983319 1.547182 2.550519 0.000000 7.466779 8.614666 3.007681 2.555869 2.555871 1.547375 1.547377 0.000000 4.143175 4.266055 1.526344 2.560736 2.560715 3.930418 3.930406 4.434998 0.000000 2.818324 3.763885 2.560933 3.162990 3.163019 4.607554 4.607574 4.968528 1.419707 0.000000 4.622393 3.710680 2.569609 3.650973 3.650882 4.941390 4.941326 5.575718 1.419672 2.432515 0.000000 1.839383 2.481032 3.845475 4.462668 4.462660 5.956119 5.956113 6.370454 2.442467 1.401926 2.783216 0.000000 4.105037 2.416374 3.873115 4.837914 4.837816 6.233177 6.233105 6.868084 2.472033 2.827219 1.409497 2.422891 0.000000 2.791202 1.398472 4.394465 5.189768 5.189706 6.685541 6.685494 7.228397 2.868123 2.469302 2.446431 1.416442 1.412581 0.000000 6.252591 6.210306 1.111010 2.163825 2.163825 2.780278 2.780283 3.344121 2.142950 3.448755 2.607224 4.585413 4.015497 4.847001 0.000000 5.872894 6.370245 2.192961 1.107025 3.512571 2.195660 3.991418 3.519076 2.778262 3.436141 3.561714 4.536053 4.650051 5.078617 2.505163 0.000000 5.136633 6.437566 2.187423 1.109968 2.821703 2.180284 3.388553 2.829836 2.807511 2.873959 4.088087 4.154706 5.084648 5.130929 3.083198 1.778915 0.000000 5.136651 6.437476 2.187420 2.821708 1.109967 3.388567 2.180294 2.829856 2.807478 2.873977 4.087987 4.154681 5.084535 5.130847 3.083194 3.828418 2.638160 0.000000 5.872951 6.370128 2.192959 3.512568 1.107026 3.991412 2.195658 3.519077 2.778229 3.436191 3.561551 4.536045 4.649878 5.078512 2.505154 4.356160 3.828417 1.778913 0.000000 7.879317 8.382222 2.840944 2.180595 3.394578 1.110150 2.828302 2.180003 4.237977 5.177959 4.987248 6.478191 6.343765 7.010181 2.596598 2.510859 3.093594 4.070597 4.226321 0.000000 7.631060 8.682167 3.526033 2.187704 3.988593 1.107216 3.513770 2.193614 4.740837 5.252362 5.765948 6.553231 6.984930 7.346011 3.791636 2.529392 2.502671 4.215002 5.038982 1.780088 0.000000 7.631096 8.682081 3.526037 3.988594 2.187706 3.513771 1.107215 2.193618 4.740820 5.252392 5.765853 6.553223 6.984818 7.345938 3.791641 5.038986 4.214987 2.502683 2.529396 3.838849 4.360153 0.000000 7.879338 8.382168 2.840944 3.394576 2.180593 2.828295 1.110151 2.180000 4.237965 5.177977 4.987181 6.478185 6.343690 7.010134 2.596600 4.226327 4.070583 3.093600 2.510851 2.653122 3.838842 1.780090 0.000000 7.075085 8.604446 3.418880 2.832865 2.832871 2.180178 2.180181 1.110056 4.640807 4.852625 5.932980 6.226975 7.112538 7.257721 4.035460 3.841231 2.654455 2.654482 3.841240 3.092785 2.505154 2.505162 3.092784 0.000000 8.564989 9.697875 4.011437 3.516921 3.516923 2.192592 2.192593 1.107149 5.485206 6.072900 6.555062 7.474712 7.884409 8.306921 4.163390 4.362781 3.839719 3.839739 4.362780 2.503119 2.536997 2.537000 2.503116 1.781145 0.000000 2.933425 4.639671 2.783705 3.047466 3.047567 4.354958 4.355027 4.533390 2.191684 1.094847 3.436546 2.160713 3.921720 3.449351 3.842980 3.531461 2.421909 2.422029 3.531617 5.120845 4.893194 4.893301 5.120905 4.195272 5.632587 0.000000 5.718529 4.580072 2.770745 3.879224 3.879111 4.939420 4.939336 5.630254 2.175831 3.427511 1.096245 3.879436 2.165231 3.432637 2.342489 3.725645 4.562119 4.562008 3.725437 4.740425 5.811405 5.811281 4.740332 6.176430 6.500285 4.348924 0.000000 4.945506 2.606773 4.761782 5.745013 5.744895 7.081528 7.081436 7.768831 3.470153 3.921114 2.193457 3.408149 1.094070 2.154320 4.712318 5.461815 6.085867 6.085734 5.461600 7.067915 7.840487 7.840342 7.067818 8.093201 8.745095 5.015423 2.519058 0.000000 2.468923 0.994426 6.223894 6.875881 6.875834 8.401057 8.401019 8.890145 4.717200 3.927991 4.416854 2.532405 3.248080 1.972217 6.779195 6.752254 6.605225 6.605156 6.752177 8.835504 8.963312 8.963252 8.835466 8.756506 9.991124 4.626329 5.373831 3.578360 0.000000 C12H15ClO 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 0 195.58079999999995 AuxInfo=1/0/N:8,6,7,4,5,11,13,10,3,9,12,14,1,2/E:(2,3)(4,5)/CRV:6.3,7.3,8.3,10.3,11.3,12.3/rA:29ClOCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s3;s9;s9;s1s10;s11;s2s12s13;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s11;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2419131 0.2853482 0.2566046 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= 7021 NPrTT= 34791 LenC2= 6391 LenP2D= 21336. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 5.11D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 176 176 176 176 176 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1000.44712450931 -1000.48792778389 -0.040803274580 -1000.71956350131 -0.231635717426 -1000.72391914753 -0.004355646215 -1000.75491123233 -0.030992084803 -1000.75534641750 -0.000435185172 -1000.75543736411 -0.000090946604 -1000.75544729910 -0.000009934986 -1000.75544845078 -0.000001151687 -1000.75559343911 -0.000144988326 -1000.75559356235 -0.000000123242 -1000.75559356379 -0.000000001441 -1000.75559376081 -0.000000197020 -1000.75559376705 -0.000000006233 -1000.75559376747 -0.000000000423 -1000.75559376748 -0.000000000016 -1000.75559376751 -0.000000000023 -1000.75559377 17 9.966081078935e+02 -4.257736157100e+03 1.306695632414e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=129890018. IVT= 116092 IEndB= 116092 NGot= 402653184 MDV= 275630747 LenX= 275630747 LenY= 275598622 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= 15931 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 402652712 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=129782506. 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 7.59D-15 1.11D-09 XBig12= 2.90D+02 1.08D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 7.59D-15 1.11D-09 XBig12= 9.16D+01 2.41D+00. 87 vectors produced by pass 2 Test12= 7.59D-15 1.11D-09 XBig12= 3.57D-01 9.09D-02. 87 vectors produced by pass 3 Test12= 7.59D-15 1.11D-09 XBig12= 5.92D-04 2.81D-03. 52 vectors produced by pass 4 Test12= 7.59D-15 1.11D-09 XBig12= 7.63D-08 2.69D-05. 6 vectors produced by pass 5 Test12= 7.59D-15 1.11D-09 XBig12= 5.06D-12 2.78D-07. 2 vectors produced by pass 6 Test12= 7.59D-15 1.11D-09 XBig12= 1.11D-15 4.85D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 408 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 139.39 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 189.220 3.391 138.899 -0.001 -0.001 90.065 307.976 14.193 281.180 -0.004 -0.004 137.254 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1365S 2018-02-15T21:03:06.000+01:00 -100.71862 -18.79761 -9.98060 -9.96970 -9.91968 -9.91780 -9.91374 -9.91267 -9.90783 -9.89230 -9.89229 -9.89101 -9.89101 -9.89000 -9.19747 -7.02283 -7.00996 -7.00916 -0.97839 -0.81143 -0.77428 -0.75064 -0.70091 -0.67604 -0.66723 -0.65061 -0.57122 -0.56608 -0.54533 -0.52545 -0.50271 -0.49210 -0.45165 -0.43202 -0.40924 -0.39982 -0.38978 -0.38861 -0.38040 -0.37582 -0.37348 -0.34206 -0.33752 -0.33109 -0.32672 -0.30923 -0.30775 -0.29892 -0.29588 -0.28795 -0.28782 -0.27425 -0.26112 -0.25850 -0.22910 -0.19862 -0.04804 -0.03300 -0.03205 0.04963 0.08630 0.09046 0.09125 0.10097 0.10120 0.11181 0.12438 0.12533 0.13416 0.14870 0.15685 0.16495 0.17060 0.17191 0.18367 0.19183 0.19272 0.20457 0.21002 0.21131 0.21634 0.21678 0.22915 0.22942 0.25065 0.26689 0.27445 0.29167 0.29742 0.30182 0.30817 0.31489 0.32461 0.32857 0.33739 0.34679 0.36043 0.36419 0.36615 0.37444 0.39441 0.39617 0.39764 0.41622 0.41879 0.42467 0.42852 0.44080 0.46134 0.46834 0.48608 0.49586 0.50305 0.50513 0.51411 0.53069 0.54653 0.58367 0.60564 0.62530 0.64064 0.65234 0.66961 0.69441 0.69569 0.71811 0.73013 0.73902 0.79057 0.79850 0.81643 0.85094 0.87453 0.91174 0.92618 0.93731 0.95357 0.95745 0.97974 1.00599 1.03706 1.04704 1.05391 1.08101 1.11262 1.11318 1.11821 1.13947 1.16951 1.17076 1.18419 1.21071 1.21939 1.24813 1.33720 1.36978 1.43036 1.43461 1.47203 1.72520 5.86341 5.90024 5.90846 8.82113 22.29364 22.49033 22.54182 22.57256 22.59773 22.61790 22.65395 22.67125 22.68155 22.69456 22.71486 22.78035 41.51617 217.72552 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 Cl O C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.076014 -0.414045 -0.219586 -0.438583 -0.438583 -0.396965 -0.396963 -0.383451 0.600332 -0.383483 -0.479399 -0.313961 -0.319336 0.346803 0.204368 0.217265 0.194445 0.194451 0.217264 0.192452 0.202113 0.202113 0.192451 0.188585 0.201175 0.255946 0.239399 0.253676 0.357530 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 Cl O C C C C C C C C C C C C -0.076014 -0.056515 -0.015218 -0.026874 -0.026868 -0.002400 -0.002399 0.006309 0.600332 -0.127537 -0.240000 -0.313961 -0.065660 0.346803 0.00000 8.36190028e-01 8.73433915e-04 1.58973695e-06 1.89220407e+02 3.39146226e+00 1.38898870e+02 -1.00742293e-03 -7.46667304e-04 9.00648293e+01 -9.8173 -6.4677 0.0014 0.0018 0.0024 9.7757 27.6557 65.4124 70.8778 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 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 27.6372 65.2874 70.8641 149.9566 169.6082 209.0118 224.3809 246.9684 255.1365 318.7071 367.8672 386.5862 427.7696 433.4563 442.1243 445.6365 467.4115 496.7832 568.1531 589.5797 670.1576 712.5674 757.7277 778.6151 802.7133 825.5909 838.6169 866.7347 872.6209 891.3580 895.6875 920.3204 955.3960 992.4243 1021.6798 1048.2843 1050.2727 1068.5507 1110.1499 1113.1907 1139.6010 1170.2031 1180.7700 1199.3928 1227.1132 1248.9802 1256.8168 1261.9969 1283.2684 1303.0258 1312.3175 1325.2088 1330.5254 1340.2001 1340.3366 1352.3727 1390.6204 1416.3051 1455.7730 1458.6198 1458.7277 1465.0220 1471.8875 1484.5114 1580.9872 1616.7346 2953.7303 2962.4646 2963.7080 2964.1768 2965.1576 2970.8561 3025.4990 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