Gaussian 09 GINC-KIMIK2019 CBGUSER 000035634 EM64L-G09RevD.01 5-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 183.57009999999997 0 1 AuxInfo=1/0/N:13,5,6,7,10,9,11,4,12,8,3,1,2/E:(2,3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3/rA:28ClOCC3CCCC3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s2s4;s4;s8;s10;s1s9s11;s11;s5;s5;s5;s6;s6;s6;s7;s7;s7;s9;s10;s13;s13;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25794.inp" -scrdir="/scratch/" chk=000035634.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 000035634 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 35 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 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 (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 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 9 9 10 10 11 11 13 13 13 12 8 28 4 5 6 7 8 9 14 15 16 17 18 19 20 21 22 10 12 23 11 24 12 13 25 26 27 1.7261 1.3624 0.9724 1.5377 1.5441 1.544 1.5455 1.3727 1.3736 1.0968 1.0984 1.0968 1.0966 1.0971 1.0932 1.0965 1.0965 1.0936 1.3948 1.3948 1.0816 1.395 1.0875 1.3948 1.4947 1.095 1.0956 1.0952 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 4 4 4 5 5 6 3 3 8 3 3 3 14 14 15 3 3 3 17 17 18 3 3 3 20 20 21 2 2 4 4 4 12 8 8 11 10 10 12 1 1 9 11 11 11 25 25 26 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 28 5 6 7 6 7 7 8 9 9 14 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 4 10 10 12 23 23 11 24 24 12 13 13 9 11 11 25 26 27 26 27 27 109.1215 109.653 109.6652 113.8636 109.1976 107.1712 107.1655 119.1138 117.6689 123.2174 112.802 109.8535 112.7462 105.5359 110.1593 105.219 111.058 110.5638 113.913 107.1449 107.5996 106.2192 111.1464 110.6628 113.1697 107.6439 106.7596 107.1882 122.3562 119.2388 118.405 118.3777 125.4434 116.1788 119.9953 119.7698 120.2348 120.0001 118.3742 121.6257 118.704 121.2914 120.0046 110.5682 111.9027 110.5609 107.0981 109.4856 107.0941 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 28 28 5 5 6 6 7 7 4 4 4 6 6 6 7 7 7 4 4 4 5 5 5 7 7 7 4 4 4 5 5 5 6 6 6 3 3 9 9 3 3 8 8 2 2 4 4 4 4 23 23 8 8 24 24 10 10 13 13 10 10 10 12 12 12 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 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 8 8 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 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 12 12 12 12 13 13 13 13 13 13 4 10 8 9 8 9 8 9 14 15 16 14 15 16 14 15 16 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 2 10 2 10 12 23 12 23 11 24 11 24 1 11 1 11 12 13 12 13 1 9 1 9 25 26 27 25 26 27 -179.9859 0.0082 179.9933 -0.0076 60.098 -119.9029 -59.9551 120.044 63.1942 -179.3731 -62.3713 -176.6251 -59.1924 57.8094 -60.8601 56.5726 173.5744 51.7555 170.5603 -69.9228 -68.4177 50.3871 169.904 175.8137 -65.3815 54.1354 -174.8864 -55.3353 64.9918 -53.4458 66.1053 -173.5676 63.6616 -176.7873 -56.4603 0.0075 -179.9867 -179.9916 0.0143 179.982 -0.0993 -0.0189 179.8998 -179.9917 0.0158 0.0027 -179.9898 -179.9526 0.0066 0.1212 -179.9196 -0.0142 -179.9659 179.9783 0.0266 179.9676 0.0095 -0.0823 179.9595 -119.3511 -0.055 119.2312 60.698 179.9942 -60.7196 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 152 168 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6328 NPrTT= 31193 LenC2= 5935 LenP2D= 20005. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 3.05D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00228 0.00231 0.00278 0.00836 0.00947 0.01595 0.01671 0.02156 0.02157 0.02157 0.02191 0.02212 0.02295 0.02382 0.03179 0.05144 0.05179 0.05388 0.05429 0.05587 0.05622 0.05660 0.05705 0.06461 0.07209 0.07219 0.14064 0.15356 0.15729 0.15925 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16056 0.16202 0.16406 0.17080 0.18879 0.21802 0.23687 0.24945 0.25050 0.25501 0.27712 0.28135 0.28356 0.28788 0.31588 0.33286 0.33877 0.33947 0.33994 0.34038 0.34051 0.34066 0.34146 0.34171 0.34230 0.34246 0.34528 0.34654 0.35075 0.35588 0.39651 0.42626 0.44411 0.46163 0.46304 0.49096 0.51911 0.52691 0.52809 RFO step: Lambda=-1.31287137D-06. 1 2 3 0.00183356 0.00000146 0.00000000 0.00000095 0.00000012 0.00000012 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 A44 A45 A46 A47 A48 A49 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 3.46634 2.67165 1.86991 2.92359 2.93184 2.94785 2.94754 2.69820 2.67775 2.09005 2.08811 2.09000 2.08980 2.09071 2.08136 2.09090 2.08982 2.08134 2.67086 2.65826 2.06272 2.67587 2.07707 2.66723 2.86133 2.08887 2.08409 2.08890 1.92503 1.95198 1.91375 1.91389 1.88284 1.88285 1.91802 2.14156 2.12408 2.01755 1.95556 1.90211 1.95560 1.87564 1.89582 1.87576 1.93184 1.91414 1.94125 1.88695 1.89544 1.89295 1.91434 1.93179 1.94144 1.88670 1.89269 1.89559 2.06704 2.08927 2.12687 2.12755 2.08880 2.06684 2.13327 2.08471 2.06521 2.01611 2.12004 2.14703 2.05679 2.08138 2.14502 1.94011 1.93833 1.94012 1.89130 1.86003 1.89120 -3.14146 0.00034 -3.14082 0.00077 1.05454 -2.08706 -1.05288 2.08871 1.06824 -3.14150 -1.06789 -3.10903 -1.03559 1.03802 -1.03785 1.03559 3.10920 1.06971 -3.13296 -1.03908 -1.05998 1.02053 3.11442 -3.10856 -1.02804 1.06584 3.13442 -1.06845 1.04062 -1.01898 1.06133 -3.11278 1.02959 3.10990 -1.06422 0.00058 -3.14123 -3.14101 0.00036 3.14130 -0.00037 -0.00029 3.14122 3.14119 -0.00023 -0.00018 3.14158 -3.14158 0.00004 0.00009 -3.14147 -0.00008 -3.14148 3.14134 -0.00006 -3.14141 0.00015 -0.00002 3.14154 -2.10800 -0.00081 2.10625 1.03381 3.14099 -1.03513 0.00019 0.00002 -0.00005 -0.00011 -0.00001 -0.00011 -0.00005 -0.00047 0.00000 0.00000 0.00003 0.00001 -0.00001 0.00004 0.00005 0.00002 0.00000 0.00003 0.00006 0.00002 -0.00006 0.00005 -0.00001 -0.00004 -0.00007 0.00000 0.00002 0.00000 -0.00006 0.00007 -0.00006 0.00000 0.00004 -0.00001 -0.00003 -0.00038 0.00020 0.00018 -0.00001 0.00006 0.00000 -0.00003 0.00001 -0.00004 0.00003 0.00000 -0.00005 0.00000 0.00001 0.00001 -0.00002 0.00003 -0.00004 0.00001 0.00003 -0.00001 -0.00017 0.00011 0.00006 -0.00020 0.00015 0.00005 -0.00010 0.00007 0.00003 -0.00003 -0.00005 0.00008 -0.00004 -0.00005 0.00010 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00002 -0.00001 -0.00007 -0.00006 0.00001 0.00002 0.00002 0.00002 0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00002 -0.00003 0.00003 0.00006 0.00004 -0.00003 -0.00001 -0.00003 -0.00002 0.00000 -0.00002 -0.00006 -0.00005 -0.00006 0.00001 0.00003 0.00001 0.00003 0.00005 0.00003 -0.00001 0.00000 -0.00003 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00014 -0.00006 0.00002 0.00003 0.00009 -0.00001 -0.00005 0.00007 0.00001 0.00003 0.00003 0.00003 0.00002 0.00005 0.00007 0.00004 0.00003 0.00005 0.00011 0.00014 0.00005 0.00000 0.00004 0.00011 0.00010 0.00003 0.00005 0.00003 0.00003 0.00015 -0.00023 -0.00020 0.00013 0.00014 0.00002 -0.00016 0.00020 -0.00004 0.00000 -0.00005 0.00000 0.00005 -0.00005 0.00005 0.00003 0.00002 -0.00010 0.00001 -0.00005 0.00010 -0.00004 0.00004 -0.00006 0.00001 0.00009 -0.00004 -0.00015 0.00016 -0.00001 0.00011 -0.00009 -0.00001 0.00002 0.00001 -0.00003 0.00005 0.00001 -0.00006 0.00005 0.00007 -0.00012 0.00001 -0.00004 0.00001 0.00002 -0.00003 0.00002 0.00008 -0.00004 -0.00094 -0.00075 -0.00104 -0.00086 -0.00080 -0.00061 -0.00021 -0.00018 -0.00014 -0.00032 -0.00029 -0.00025 -0.00015 -0.00012 -0.00008 -0.00064 -0.00059 -0.00052 -0.00076 -0.00072 -0.00065 -0.00102 -0.00097 -0.00091 0.00000 0.00002 -0.00005 0.00015 0.00017 0.00010 0.00040 0.00042 0.00035 0.00001 0.00013 -0.00017 -0.00005 -0.00012 -0.00014 0.00006 0.00004 0.00013 0.00010 0.00001 -0.00002 -0.00002 -0.00003 0.00000 -0.00001 0.00002 -0.00001 0.00005 0.00002 -0.00002 -0.00002 0.00001 0.00002 0.00001 0.00002 0.00003 -0.00002 -0.00001 -0.00001 0.00091 0.00020 -0.00014 -0.00050 -0.00030 -0.00028 0.00000 -0.00107 -0.00006 -0.00006 0.00006 -0.00003 -0.00003 0.00003 -0.00004 -0.00004 -0.00005 0.00000 -0.00003 -0.00015 -0.00022 0.00015 -0.00009 -0.00025 -0.00037 -0.00005 -0.00003 -0.00005 -0.00036 0.00019 0.00012 0.00024 0.00005 -0.00001 -0.00062 -0.00076 -0.00004 0.00080 -0.00002 0.00043 -0.00001 -0.00033 0.00027 -0.00038 0.00022 -0.00006 -0.00011 0.00011 0.00012 -0.00027 -0.00008 0.00023 -0.00021 0.00018 -0.00004 -0.00008 -0.00014 0.00001 0.00013 -0.00111 0.00089 0.00022 -0.00042 0.00030 0.00012 -0.00013 -0.00028 0.00041 -0.00032 -0.00042 0.00074 0.00013 0.00003 0.00012 -0.00022 0.00015 -0.00022 -0.00009 -0.00011 -0.00099 -0.00103 -0.00126 -0.00130 -0.00073 -0.00077 0.00232 0.00218 0.00199 0.00263 0.00248 0.00229 0.00192 0.00177 0.00158 0.00178 0.00200 0.00155 0.00144 0.00167 0.00121 0.00176 0.00199 0.00154 -0.00099 -0.00068 -0.00076 -0.00063 -0.00031 -0.00040 -0.00091 -0.00060 -0.00068 -0.00017 -0.00015 -0.00014 -0.00011 0.00021 0.00030 0.00017 0.00026 -0.00001 -0.00003 -0.00003 -0.00005 -0.00006 -0.00009 -0.00014 -0.00017 0.00012 0.00005 0.00014 0.00007 -0.00009 -0.00006 -0.00002 0.00001 0.00018 0.00001 -0.00017 0.00011 -0.00006 -0.00024 0.00077 0.00014 -0.00011 -0.00047 -0.00021 -0.00029 -0.00006 -0.00100 -0.00005 -0.00002 0.00009 0.00001 -0.00001 0.00008 0.00003 0.00000 -0.00001 0.00005 0.00008 -0.00001 -0.00017 0.00015 -0.00005 -0.00014 -0.00027 -0.00002 0.00003 -0.00002 -0.00033 0.00034 -0.00011 0.00004 0.00018 0.00013 -0.00060 -0.00093 0.00016 0.00076 -0.00002 0.00038 0.00000 -0.00028 0.00022 -0.00032 0.00024 -0.00004 -0.00021 0.00012 0.00007 -0.00018 -0.00011 0.00026 -0.00027 0.00019 0.00005 -0.00012 -0.00029 0.00017 0.00012 -0.00101 0.00080 0.00021 -0.00041 0.00032 0.00009 -0.00009 -0.00026 0.00035 -0.00027 -0.00035 0.00062 0.00014 -0.00001 0.00013 -0.00020 0.00013 -0.00020 -0.00001 -0.00015 -0.00193 -0.00178 -0.00230 -0.00216 -0.00152 -0.00138 0.00212 0.00200 0.00184 0.00231 0.00219 0.00204 0.00177 0.00166 0.00150 0.00114 0.00141 0.00103 0.00068 0.00095 0.00057 0.00075 0.00102 0.00063 -0.00099 -0.00066 -0.00081 -0.00047 -0.00014 -0.00030 -0.00050 -0.00018 -0.00033 -0.00017 -0.00002 -0.00030 -0.00016 0.00009 0.00016 0.00023 0.00029 0.00012 0.00007 -0.00002 -0.00008 -0.00008 -0.00011 -0.00014 -0.00018 0.00014 0.00004 0.00020 0.00010 -0.00012 -0.00008 -0.00001 0.00002 0.00020 0.00003 -0.00014 0.00009 -0.00007 -0.00025 3.46711 2.67179 1.86979 2.92311 2.93163 2.94756 2.94748 2.69721 2.67770 2.09003 2.08820 2.09001 2.08979 2.09079 2.08138 2.09090 2.08980 2.08139 2.67094 2.65825 2.06254 2.67603 2.07701 2.66709 2.86106 2.08885 2.08412 2.08888 1.92469 1.95232 1.91364 1.91393 1.88303 1.88299 1.91742 2.14064 2.12424 2.01831 1.95554 1.90249 1.95559 1.87536 1.89604 1.87543 1.93208 1.91410 1.94104 1.88707 1.89551 1.89278 1.91423 1.93205 1.94117 1.88689 1.89275 1.89547 2.06675 2.08944 2.12699 2.12654 2.08959 2.06705 2.13286 2.08502 2.06530 2.01603 2.11978 2.14738 2.05652 2.08103 2.14564 1.94026 1.93832 1.94025 1.89110 1.86016 1.89100 -3.14147 0.00019 3.14044 -0.00101 1.05224 -2.08921 -1.05440 2.08733 1.07036 -3.13950 -1.06605 -3.10672 -1.03340 1.04006 -1.03608 1.03725 3.11070 1.07085 -3.13155 -1.03805 -1.05930 1.02148 3.11498 -3.10781 -1.02703 1.06647 3.13344 -1.06912 1.03980 -1.01945 1.06119 -3.11308 1.02909 3.10972 -1.06455 0.00041 -3.14126 -3.14132 0.00020 3.14139 -0.00021 -0.00007 3.14152 3.14131 -0.00016 -0.00020 3.14151 3.14153 -0.00007 -0.00005 3.14153 0.00006 -3.14143 3.14154 0.00004 -3.14153 0.00007 -0.00003 3.14157 -2.10780 -0.00078 2.10611 1.03390 3.14092 -1.03538 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000473 0.000073 0.006478 0.001834 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.354759e-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 1 2 2 3 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 9 9 10 10 11 11 13 13 13 12 8 28 4 5 6 7 8 9 14 15 16 17 18 19 20 21 22 10 12 23 11 24 12 13 25 26 27 1.8343 1.4138 0.9895 1.5471 1.5515 1.5599 1.5598 1.4278 1.417 1.106 1.105 1.106 1.1059 1.1064 1.1014 1.1065 1.1059 1.1014 1.4134 1.4067 1.0915 1.416 1.0991 1.4114 1.5142 1.1054 1.1029 1.1054 -DE/DX = 0.0002|-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 = -0.0005|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 8 4 4 4 5 5 6 3 3 8 3 3 3 14 14 15 3 3 3 17 17 18 3 3 3 20 20 21 2 2 4 4 4 12 8 8 11 10 10 12 1 1 9 11 11 11 25 25 26 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 28 5 6 7 6 7 7 8 9 9 14 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 4 10 10 12 23 23 11 24 24 12 13 13 9 11 11 25 26 27 26 27 27 110.2958 111.8402 109.6497 109.6577 107.8789 107.8796 109.8943 122.7024 121.7007 115.5969 112.0456 108.983 112.0474 107.4664 108.6224 107.4729 110.6861 109.6724 111.2252 108.1143 108.6007 108.4583 109.6836 110.6834 111.2361 108.1002 108.4433 108.6092 118.4328 119.7065 121.8606 121.8997 119.6792 118.4211 122.2273 119.4448 118.3279 115.5148 121.4693 123.0159 117.8451 119.2542 122.9007 111.1604 111.0581 111.1608 108.3636 106.5721 108.3578 -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 = -0.0004|-DE/DX = 0.0002|-DE/DX = 0.0002|-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 = -0.0001|-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 = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-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 = 0.0001|-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 = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 28 28 5 5 6 6 7 7 4 4 4 6 6 6 7 7 7 4 4 4 5 5 5 7 7 7 4 4 4 5 5 5 6 6 6 3 3 9 9 3 3 8 8 2 2 4 4 4 4 23 23 8 8 24 24 10 10 13 13 10 10 10 12 12 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 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 8 8 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 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 12 12 12 12 13 13 13 13 13 4 10 8 9 8 9 8 9 14 15 16 14 15 16 14 15 16 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 2 10 2 10 12 23 12 23 11 24 11 24 1 11 1 11 12 13 12 13 1 9 1 9 25 26 27 25 26 -179.9927 0.0195 180.0443 0.0442 60.4206 -119.5796 -60.3258 119.6741 61.2056 -179.9947 -61.1859 -178.1345 -59.3349 59.474 -59.4646 59.3351 178.1439 61.2898 -179.5055 -59.5348 -60.7325 58.4722 178.4429 -178.1072 -58.9025 61.0682 179.5893 -61.2179 59.623 -58.3831 60.8097 -178.3494 58.9912 178.184 -60.9751 0.033 -179.9795 -179.9669 0.0207 179.9834 -0.0212 -0.0168 179.9787 179.977 -0.0131 -0.0104 179.9995 180.0007 0.0023 0.0052 180.0069 -0.0047 -179.9934 179.9855 -0.0032 -179.9896 0.0087 -0.0011 179.9972 -120.7795 -0.0465 120.6793 59.2328 179.9657 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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|-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 0 183.57009999999997 AuxInfo=1/0/N:13,5,6,7,10,9,11,4,12,8,3,1,2/E:(2,3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3/rA:28ClOCC3CCCC3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s2s4;s4;s8;s10;s1s9s11;s11;s5;s5;s5;s6;s6;s6;s7;s7;s7;s9;s10;s13;s13;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.877861 0.000000 5.176346 2.856464 0.000000 3.960770 2.396278 1.537650 0.000000 5.070268 4.373484 1.544088 2.519051 0.000000 6.142039 2.947174 1.544009 2.519175 2.517156 0.000000 6.210332 3.016720 1.545517 2.583765 2.486343 2.486188 0.000000 4.515497 1.362376 2.510511 1.372713 3.803345 3.039748 3.122817 0.000000 2.690277 3.665702 2.492564 1.373639 2.705279 3.552638 3.611615 2.416023 0.000000 4.016448 2.378661 3.789339 2.377301 4.890836 4.332457 4.424664 1.394835 2.789822 0.000000 2.725044 3.653756 4.282784 2.745213 5.007373 5.022483 5.112425 2.415969 2.415977 1.394952 0.000000 1.726081 4.151983 3.777423 2.377757 4.095485 4.706455 4.782186 2.789687 1.394835 2.416023 1.394831 0.000000 3.081751 4.860212 5.777146 4.239500 6.459751 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1.02768 1.06186 1.07719 1.08078 1.08678 1.11759 1.12539 1.13949 1.16726 1.17088 1.17427 1.18099 1.22029 1.26408 1.29143 1.29931 1.30681 1.35784 1.38739 1.50038 1.76678 5.88326 5.91655 5.93388 8.90690 22.31497 22.54158 22.59831 22.61499 22.64532 22.65397 22.66646 22.71129 22.73165 22.73996 22.84399 41.53487 217.82944 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 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7.035079 7.350185 4.515562 4.234474 3.291003 2.173221 2.899911 1.105384 7.041277 8.152913 6.810898 6.740263 8.124913 6.963653 8.398511 7.293419 7.293147 4.963848 3.521712 0.000000 4.248741 4.959141 6.458718 4.936012 7.373157 7.027826 7.028304 4.067658 4.645467 2.655649 2.170018 3.475014 1.102855 7.357611 8.406793 7.357145 6.969949 8.116611 6.724790 8.117323 6.969633 6.726648 5.592098 2.381097 1.790613 0.000000 3.055002 5.681922 6.466931 4.946544 7.070287 7.349843 7.035697 4.515102 4.234790 3.290449 2.173236 2.900402 1.105397 6.811511 8.153082 7.040831 7.293632 8.398127 7.291496 8.125462 6.740248 6.965767 4.964305 3.520749 1.772229 1.790558 0.000000 6.435875 0.989512 3.921413 3.272095 5.440846 3.947567 3.945639 1.987057 4.393846 2.475592 3.888913 4.620799 4.904140 5.860852 6.052039 5.861735 4.453809 4.792671 3.126309 4.792093 4.449738 3.124409 5.376659 2.265376 5.623169 4.646424 5.622139 0.000000 1.0999038 0.4540601 0.3473558 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 166 166 166 166 166 MxSgAt= 28 MxSgA2= 28. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6328 NPrTT= 31193 LenC2= 5915 LenP2D= 19804. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 3.58D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 166 166 166 166 166 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -962.333525191081 -962.426993881678 -0.093468690597 -962.657193046724 -0.230199165046 -962.655025362593 0.002167684130 -962.672638962330 -0.017613599737 -962.673857273915 -0.001218311584 -962.673870575275 -0.000013301360 -962.673879002101 -0.000008426827 -962.673983142338 -0.000104140237 -962.673983201241 -0.000000058903 -962.673983286443 -0.000000085202 -962.673983424530 -0.000000138087 -962.673983429546 -0.000000005016 -962.673983429837 -0.000000000291 -962.673983429850 -0.000000000013 -962.673983429847 0.000000000003 -962.673983430 16 9.597499265961e+02 -4.087683341577e+03 1.252992886212e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288920. IVT= 105294 IEndB= 105294 NGot= 939524096 MDV= 838648497 LenX= 838648497 LenY= 838619832 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.67166776e-02 9.57511490e-01 2.42360815e-03 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 17 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.032133208 -0.033530892 -0.000094233 -0.031288451 0.011072326 0.000661761 -0.009604750 -0.003444956 -0.002009658 -0.066093156 -0.020360030 0.004916360 -0.013248343 -0.001338684 -0.002961608 -0.003386838 -0.003380050 -0.009647728 0.005157840 0.002536209 0.008585359 0.035723951 0.008605386 0.000070319 0.031607761 -0.007384406 0.000150266 -0.001280309 -0.000451189 -0.000138242 0.019494726 0.011125033 0.000126485 -0.022842735 0.022244675 -0.000303916 0.006865298 0.003576445 0.000065447 0.004613529 -0.001602203 0.003499932 -0.006349985 0.001520264 0.000135793 0.004870690 -0.002219283 -0.003463256 0.003165535 -0.002256254 -0.005767002 -0.005972426 -0.004281127 0.000718236 0.003757504 0.005439021 0.003619182 -0.005196601 -0.004231082 -0.002333552 0.002140449 -0.002884937 0.006300359 0.002787068 0.006039605 -0.002377274 -0.007457384 -0.002232122 0.000143179 0.005035261 0.006316994 0.000040042 0.006473680 -0.004533625 -0.002739315 -0.000954340 0.005175623 0.000011964 0.006416063 -0.004516485 0.002651392 0.003432756 0.014995744 0.000139707 0.066093156 0.012691279 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -962.693197219782 -962.695619189434 -0.002421969652 -962.695616693983 0.000002495450 -962.695625684531 -0.000008990547 -962.695626745848 -0.000001061317 -962.695855884264 -0.000229138417 -962.695856067958 -0.000000183694 -962.695856008997 0.000000058961 -962.695856103999 -0.000000095002 -962.695856109292 -0.000000005293 -962.695856109527 -0.000000000234 -962.695856109536 -0.000000000009 -962.695856109546 -0.000000000010 -962.695856110 13 9.587548403474e+02 -4.046740084291e+03 1.233128439558e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288920. IVT= 105294 IEndB= 105294 NGot= 939524096 MDV= 838648497 LenX= 838648497 LenY= 838619832 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.695822 -18.798761 -9.972009 -9.955526 -9.930228 -9.919155 -9.918954 -9.915249 -9.911766 -9.898144 -9.880374 -9.871828 -9.871785 -9.174839 -7.000382 -6.986974 -6.986688 -0.975690 -0.806664 -0.760444 -0.737472 -0.695713 -0.663811 -0.627997 -0.610950 -0.605677 -0.564552 -0.543536 -0.499266 -0.479872 -0.441447 -0.422671 -0.397689 -0.391185 -0.387999 -0.380062 -0.375294 -0.360402 -0.354980 -0.350331 -0.328309 -0.325461 -0.325292 -0.317206 -0.315482 -0.306258 -0.285188 -0.283952 -0.271148 -0.261980 -0.261449 -0.224305 -0.193569 -0.041542 -0.032164 -0.010992 0.026659 0.086014 0.089544 0.092485 0.105902 0.114503 0.126861 0.138076 0.143777 0.146683 0.156647 0.164680 0.169254 0.173717 0.173869 0.180233 0.180824 0.188197 0.206991 0.217689 0.217783 0.233026 0.242906 0.245351 0.249557 0.251280 0.264225 0.286600 0.294643 0.296083 0.302665 0.310977 0.320334 0.342581 0.352902 0.358591 0.370607 0.372531 0.381427 0.389537 0.396660 0.406508 0.408466 0.424052 0.434271 0.450899 0.461298 0.465258 0.474812 0.490279 0.506574 0.524925 0.543314 0.551584 0.570845 0.588413 0.617807 0.634419 0.659106 0.685120 0.704118 0.713822 0.739653 0.750628 0.758558 0.790281 0.863064 0.880444 0.892826 0.904084 0.950135 0.971250 0.971405 0.999072 1.008247 1.052867 1.064761 1.066349 1.072815 1.097873 1.114695 1.132564 1.157596 1.160511 1.176886 1.180360 1.195620 1.263325 1.265358 1.279371 1.290772 1.340252 1.370225 1.483500 1.741007 5.886174 5.922424 5.936650 8.844945 22.306046 22.530270 22.586644 22.603572 22.633042 22.645300 22.651779 22.689735 22.704563 22.715617 22.802381 41.523340 217.749838 137.016889 29.116733 15.955745 15.954972 15.955454 15.960831 15.954808 15.953432 15.953222 15.955899 15.956067 15.956322 15.956500 21.398143 20.479415 20.497389 20.497308 2.571615 1.822285 2.132530 1.698991 1.482618 2.043285 1.513221 1.376023 1.332964 1.593276 1.673841 1.463081 1.614158 1.309274 1.575459 1.148067 1.360977 0.974927 0.965837 1.110399 1.209851 1.801413 1.260005 1.404002 1.116195 1.219702 1.766045 1.378970 1.291825 1.264587 1.571004 1.463083 1.989062 2.310519 1.249233 1.799968 1.454354 1.707419 2.610517 1.536422 1.386059 1.746358 1.304429 1.206121 1.086432 1.147193 1.196143 1.319251 1.187419 1.387944 1.087494 1.131017 0.879759 1.093318 0.889629 1.239812 1.467933 1.318202 1.677280 1.233991 1.258195 1.000223 1.474104 1.506879 1.654931 1.508367 1.437335 1.213839 1.411570 1.105515 1.673914 1.430721 1.845330 1.443820 1.804930 1.616400 1.973972 2.307690 2.020190 0.969660 2.332552 2.202238 2.046746 2.249941 2.144153 2.336710 1.792458 2.293291 2.286627 1.458704 2.062432 1.618158 2.701927 1.926693 2.923272 2.906445 2.436879 2.591479 2.650497 3.137374 2.374930 2.413206 2.651230 2.306085 2.629511 2.899971 3.043362 3.132823 2.859193 2.957323 3.166891 3.055174 3.006858 2.956842 2.800062 2.537812 2.817072 2.755978 2.631673 2.757708 2.880082 2.607607 2.941281 2.771487 2.621293 3.345310 2.783332 2.557935 2.895354 2.727671 2.983962 3.287346 3.026568 5.079818 16.519491 16.578872 16.516141 34.873563 57.407936 57.414346 57.400390 57.409270 57.393089 57.398239 57.396694 57.399163 57.396334 57.386998 57.386038 105.845346 561.956718 9.587548403474D+02 PT1129.800S Fri May 5 12:32:38 2017 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 Cl O C C C C C C C C C C C H H H H H H H H H H H H H H H -0.009699 -0.427831 0.206072 0.328234 -0.795717 -0.749148 -0.742103 0.218662 -0.284809 -0.695932 0.669002 -0.512123 -0.821241 0.221614 0.228818 0.221779 0.216471 0.208002 0.259710 0.208718 0.214502 0.256162 0.288920 0.225803 0.243146 0.222179 0.243176 0.357632 0.00000 -9.91915 -9.91895 -9.91525 -9.91177 -9.89814 -9.88037 -9.87183 -9.87178 -9.17484 -7.00038 -6.98697 -6.98669 -0.97569 -0.80666 -0.76044 -0.73747 -0.69571 -0.66381 -0.62800 -0.61095 -0.60568 -0.56455 -0.54354 -0.49927 -0.47987 -0.44145 -0.42267 -0.39769 -0.39118 -0.38800 -0.38006 -0.37529 -0.36040 -0.35498 -0.35033 -0.32831 -0.32546 -0.32529 -0.31721 -0.31548 -0.30626 -0.28519 -0.28395 -0.27115 -0.26198 -0.26145 -0.22430 -0.19357 -0.04154 -0.03216 -0.01099 0.02666 0.08601 0.08954 0.09248 0.10590 0.11450 0.12686 0.13808 0.14378 0.14668 0.15665 0.16468 0.16925 0.17372 0.17387 0.18023 0.18082 0.18820 0.20699 0.21769 0.21778 0.23303 0.24291 0.24535 0.24956 0.25128 0.26422 0.28660 0.29464 0.29608 0.30266 0.31098 0.32033 0.34258 0.35290 0.35859 0.37061 0.37253 0.38143 0.38954 0.39666 0.40651 0.40847 0.42405 0.43427 0.45090 0.46130 0.46526 0.47481 0.49028 0.50657 0.52492 0.54331 0.55158 0.57085 0.58841 0.61781 0.63442 0.65911 0.68512 0.70412 0.71382 0.73965 0.75063 0.75856 0.79028 0.86306 0.88044 0.89283 0.90408 0.95014 0.97125 0.97141 0.99907 1.00825 1.05287 1.06476 1.06635 1.07281 1.09787 1.11470 1.13256 1.15760 1.16051 1.17689 1.18036 1.19562 1.26332 1.26536 1.27937 1.29077 1.34025 1.37023 1.48350 1.74101 5.88617 5.92242 5.93665 8.84495 22.30605 22.53027 22.58664 22.60357 22.63304 22.64530 22.65178 22.68974 22.70456 22.71562 22.80238 41.52334 217.74984 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 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0.11509 -0.35944 0.54848 -0.29450 -0.39490 -0.00624 -0.62448 -0.22991 -0.00129 -0.18382 0.29023 0.00943 -0.44079 -0.17185 -0.00006 -0.03996 -0.05316 -0.00224 0.21226 -0.16637 -0.32328 -0.40224 0.00084 0.34514 0.00001 -0.01384 -0.00956 -0.01750 -0.00353 -0.03932 -0.05352 0.00386 -0.01101 0.00001 0.00936 -0.07713 0.00425 -0.00487 -0.00476 -0.00436 -0.00342 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 0.74383 1.22403 0.97459 1.01021 1.08590 0.92950 1.79426 1.79097 1.80241 0.22798 0.22827 0.22801 0.81482 0.77288 0.91167 0.80233 0.74324 0.98769 1.13230 0.85943 0.94579 0.90782 1.15849 0.97906 1.31745 0.41132 0.20813 0.53635 1.17440 0.81397 0.72612 0.51307 0.83377 0.86289 0.86204 0.05390 -0.02479 0.00596 1.17439 0.81387 0.75090 0.44269 0.91022 0.88856 0.78203 -0.14409 -0.19800 0.23127 1.17427 0.81422 0.72400 0.71717 0.91913 0.86599 0.91697 0.25472 0.13967 0.22567 1.17427 0.81427 0.72380 0.71207 0.89916 0.93314 0.86913 0.20267 0.23692 0.16008 1.17427 0.81427 0.72379 0.71211 0.89830 0.93362 0.86956 0.20169 0.23760 0.16041 1.17444 0.81382 0.76802 0.37163 0.86623 0.84395 0.81926 0.01025 -0.04867 0.19906 1.17435 0.81392 0.74850 0.55479 0.90028 0.95414 0.77290 -0.06970 0.22738 0.24738 1.17430 0.81402 0.74050 0.56640 0.90212 0.91908 0.82055 0.16439 0.24043 0.29260 1.17439 0.81396 0.75685 0.36802 0.91100 0.89781 0.77262 -0.11276 -0.35543 0.18843 1.17445 0.81381 0.73362 0.76253 0.86040 0.82286 0.86036 0.10397 -0.02031 0.26241 1.17418 0.81432 0.72321 0.72271 0.86899 0.93218 0.93376 0.14514 0.25167 0.23817 0.51172 0.27098 0.51122 0.26812 0.51174 0.27100 0.51102 0.27689 0.51133 0.28526 0.50931 0.22917 0.51130 0.28538 0.51102 0.27691 0.50929 0.22902 0.51457 0.20694 0.51357 0.26646 0.50590 0.24753 0.51233 0.26924 0.50590 0.24753 0.48393 0.16092 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 Cl O C C C C C C C C C C C H H H H H H H H H H H H H H H -0.072591 -0.456148 0.178683 0.348157 -0.751809 -0.725507 -0.725617 0.182013 -0.323952 -0.634402 0.585120 -0.374111 -0.804327 0.217298 0.220661 0.217263 0.212091 0.203410 0.261523 0.203323 0.212069 0.261698 0.278486 0.219961 0.246563 0.218428 0.246566 0.355153 0.00000 -5.78441023e-02 1.03681489e+00 5.04679115e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1470 2.6353 0.0128 2.6394 -85.8971 -77.8899 -88.9172 8.3330 0.0667 0.1128 -1.6624 6.3448 -4.6825 8.3330 0.0667 0.1128 -36.8137 88.6585 0.2195 -16.0291 24.3248 0.1487 -13.3657 12.5261 0.3172 0.0608 -2804.3872 -1001.5748 -283.3270 137.0278 -7.2751 85.2452 -0.9397 -8.4948 -1.9722 -691.0501 -536.6516 -245.4537 -0.2833 -2.8049 25.6480 0 -962.6958561 5.586E-9 1.045E-4 -1.2359243,4.7172265,-3.4813021,6.1953965,0.0495741,0.08386 C01 [X(C11H15Cl1O1)] -0.0578441 1.0368149 0.0050468 @ 0.000130243 -0.000144076 -0.000000308 -0.000114246 -0.000007485 -0.000032236 0.000096790 0.000007461 -0.000019925 0.000261903 0.000415831 0.000007054 0.000005723 0.000071760 0.000009214 0.000082677 -0.000031430 0.000093303 -0.000018627 -0.000030085 -0.000035912 -0.000209530 -0.000400215 0.000000996 -0.000132533 -0.000279351 -0.000005144 0.000040851 0.000140460 -0.000000784 0.000154329 -0.000156581 0.000002370 -0.000227572 0.000360805 -0.000001372 -0.000100843 -0.000042037 -0.000002660 -0.000029855 0.000004731 0.000014117 -0.000023700 -0.000051468 -0.000009516 -0.000027759 -0.000004974 -0.000019352 -0.000001852 0.000014398 -0.000000608 -0.000039407 0.000005847 0.000011253 0.000019150 0.000050115 0.000024117 -0.000013520 -0.000012163 -0.000021191 0.000003692 0.000025064 0.000005425 0.000039776 0.000022138 -0.000008555 0.000066402 0.000047288 -0.000005826 0.000014042 -0.000009360 -0.000003030 0.000004720 0.000019596 -0.000007627 0.000009738 0.000023652 0.000000006 0.000004755 0.000019386 0.000006988 0.000004657 -0.000059308 -0.000000796 183.57009999999997 AuxInfo=1/0/N:13,5,6,7,10,9,11,4,12,8,3,1,2/E:(2,3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3/rA:28ClOCC3CCCC3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s2s4;s4;s8;s10;s1s9s11;s11;s5;s5;s5;s6;s6;s6;s7;s7;s7;s9;s10;s13;s13;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000035634 EM64L-G09RevD.01 5-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C11H15ClO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 183.57009999999997 0 1 AuxInfo=1/0/N:13,5,6,7,10,9,11,4,12,8,3,1,2/E:(2,3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3/rA:28ClOCC3CCCC3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s2s4;s4;s8;s10;s1s9s11;s11;s5;s5;s5;s6;s6;s6;s7;s7;s7;s9;s10;s13;s13;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32394.inp" -scrdir="/scratch/" chk=000035634-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 000035634 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 35 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 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 (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| 0.000372 0.000117 0.011851 0.003309 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.256862e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 892.1609756975 168 384 168 53 53 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 183.57009999999997 AuxInfo=1/0/N:13,5,6,7,10,9,11,4,12,8,3,1,2/E:(2,3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3/rA:28ClOCC3CCCC3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s2s4;s4;s8;s10;s1s9s11;s11;s5;s5;s5;s6;s6;s6;s7;s7;s7;s9;s10;s13;s13;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.026115 0.000000 5.360735 2.937411 0.000000 4.129634 2.441251 1.547096 0.000000 5.313171 4.466609 1.551460 2.566402 0.000000 6.328932 3.040000 1.559937 2.539683 2.515245 0.000000 6.330023 3.037790 1.559769 2.539672 2.515119 2.553862 0.000000 4.612340 1.413776 2.611345 1.427828 3.919578 3.153139 3.152405 0.000000 2.784582 3.703727 2.589474 1.417006 2.878448 3.645768 3.646448 2.407245 0.000000 4.098520 2.444740 3.914061 2.483288 5.043348 4.467064 4.466849 1.413356 2.787152 0.000000 2.808427 3.757173 4.469259 2.922210 5.240169 5.209163 5.209580 2.477337 2.475454 1.416011 0.000000 1.834306 4.192453 3.891446 2.468467 4.281724 4.817838 4.818583 2.778795 1.406692 2.391449 1.411438 0.000000 3.150263 4.999954 5.983397 4.436328 6.710262 6.674809 6.675288 3.866280 3.874188 2.556622 1.514152 2.571718 0.000000 4.975306 4.923350 2.217748 2.856130 1.106006 3.503955 2.772810 4.222676 2.834356 5.198220 5.217631 4.149863 6.623418 0.000000 6.396887 5.062527 2.177914 3.512473 1.104979 2.724827 2.724742 4.762822 3.976535 5.989847 6.297869 5.381999 7.782910 1.782654 0.000000 4.974085 4.924278 2.217752 2.855989 1.105983 2.772991 3.503805 4.222965 2.833501 5.198229 5.217169 4.149038 6.622909 1.796573 1.782708 0.000000 6.037856 3.625568 2.207972 2.801776 2.765264 1.105876 3.523037 3.476268 3.595031 4.595935 5.151406 4.678804 6.552267 3.799755 3.089600 2.562588 0.000000 7.249377 3.899782 2.195315 3.501309 2.731033 1.106357 2.779426 4.176004 4.557164 5.529795 6.277779 5.813798 7.757481 3.752875 2.472651 3.083991 1.791030 0.000000 6.721407 2.335005 2.211456 2.793766 3.492022 1.101406 2.818808 2.871495 4.077666 4.158660 5.144665 5.055242 6.543037 4.380432 3.736819 3.801591 1.792507 1.791296 0.000000 7.249948 3.899031 2.195389 3.501471 2.730364 2.780323 1.106458 4.175988 4.557513 5.530051 6.278266 5.814288 7.758029 3.082780 2.471924 3.752416 3.790243 2.546561 3.150788 0.000000 6.039350 3.621355 2.207795 2.801155 2.765742 3.523075 1.105883 3.474111 3.595778 4.594464 5.151163 4.679444 6.552083 2.563045 3.090464 3.800022 4.381188 3.789894 3.841952 1.790958 0.000000 6.723708 2.332617 2.211440 2.794648 3.491968 2.818166 1.101399 2.871707 4.079326 4.159640 5.146417 5.057213 6.544914 3.801836 3.736352 4.380378 3.841798 3.148454 2.635531 1.791204 1.792603 0.000000 2.860622 4.605314 2.794771 2.175102 2.455106 3.903725 3.904601 3.409860 1.091542 3.877954 3.442792 2.152173 4.723704 2.236891 3.536442 2.235502 3.770713 4.644752 4.576344 4.645016 3.772211 4.577975 0.000000 4.972206 2.668061 4.786068 3.469598 6.032866 5.171675 5.171134 2.175546 3.886207 1.099136 2.165699 3.391634 2.747185 6.222822 6.925123 6.223040 5.342056 6.211397 4.659868 6.211538 5.339941 4.660404 4.977089 0.000000 3.053901 5.682773 6.466853 4.946560 7.070175 7.035078 7.350185 4.515562 4.234474 3.291003 2.173220 2.899911 1.105385 7.041277 8.152913 6.810897 6.740263 8.124913 6.963653 8.398511 7.293419 7.293147 4.963848 3.521712 0.000000 4.248741 4.959140 6.458718 4.936011 7.373156 7.027826 7.028303 4.067657 4.645467 2.655649 2.170018 3.475014 1.102855 7.357611 8.406793 7.357144 6.969949 8.116611 6.724789 8.117323 6.969632 6.726647 5.592097 2.381096 1.790614 0.000000 3.055001 5.681922 6.466932 4.946544 7.070287 7.349844 7.035697 4.515103 4.234790 3.290450 2.173237 2.900403 1.105397 6.811512 8.153082 7.040831 7.293633 8.398128 7.291496 8.125463 6.740248 6.965767 4.964305 3.520750 1.772229 1.790559 0.000000 6.435875 0.989512 3.921412 3.272094 5.440846 3.947566 3.945639 1.987058 4.393846 2.475592 3.888913 4.620799 4.904140 5.860851 6.052039 5.861734 4.453809 4.792672 3.126308 4.792093 4.449738 3.124409 5.376658 2.265376 5.623169 4.646424 5.622140 0.000000 C11H15ClO 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 0 183.57009999999997 AuxInfo=1/0/N:13,5,6,7,10,9,11,4,12,8,3,1,2/E:(2,3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3/rA:28ClOCC3CCCC3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s2s4;s4;s8;s10;s1s9s11;s11;s5;s5;s5;s6;s6;s6;s7;s7;s7;s9;s10;s13;s13;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0999040 0.4540601 0.3473558 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6328 NPrTT= 31193 LenC2= 5915 LenP2D= 19804. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 3.58D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 166 166 166 166 166 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -962.387553626881 -962.470186123685 -0.082632496803 -962.681801979668 -0.211615855984 -962.677734291520 0.004067688148 -962.694216371056 -0.016482079536 -962.695863428665 -0.001647057609 -962.695892756075 -0.000029327410 -962.695901874978 -0.000009118903 -962.695864188903 0.000037686075 -962.695864290868 -0.000000101964 -962.695864339847 -0.000000048979 -962.695864547082 -0.000000207236 -962.695864554295 -0.000000007212 -962.695864554692 -0.000000000397 -962.695864554745 -0.000000000053 -962.695864554734 0.000000000011 -962.695864554732 0.000000000002 -962.695864555 17 9.587546697755e+02 -4.046739871696e+03 1.233128361668e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=103289200. IVT= 105574 IEndB= 105574 NGot= 402653184 MDV= 301777305 LenX= 301777305 LenY= 301748640 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652732 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=103191902. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 7.01D-15 1.15D-09 XBig12= 2.88D+02 8.92D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 7.01D-15 1.15D-09 XBig12= 7.83D+01 1.52D+00. 84 vectors produced by pass 2 Test12= 7.01D-15 1.15D-09 XBig12= 3.27D-01 6.85D-02. 84 vectors produced by pass 3 Test12= 7.01D-15 1.15D-09 XBig12= 1.61D-04 1.21D-03. 48 vectors produced by pass 4 Test12= 7.01D-15 1.15D-09 XBig12= 1.91D-08 1.49D-05. 6 vectors produced by pass 5 Test12= 7.01D-15 1.15D-09 XBig12= 1.95D-12 1.24D-07. 2 vectors produced by pass 6 Test12= 7.01D-15 1.15D-09 XBig12= 1.07D-15 3.26D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 392 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 132.47 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 175.535 2.774 140.043 -0.003 0.004 81.840 299.550 24.397 266.828 -0.010 0.010 126.331 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1228.900S Fri May 5 12:38:16 2017 -100.69583 -18.79876 -9.97200 -9.95552 -9.93022 -9.91917 -9.91896 -9.91524 -9.91176 -9.89814 -9.88038 -9.87183 -9.87179 -9.17485 -7.00039 -6.98698 -6.98670 -0.97569 -0.80666 -0.76045 -0.73748 -0.69571 -0.66381 -0.62800 -0.61095 -0.60568 -0.56455 -0.54354 -0.49926 -0.47987 -0.44145 -0.42267 -0.39769 -0.39118 -0.38800 -0.38006 -0.37529 -0.36040 -0.35498 -0.35033 -0.32831 -0.32546 -0.32529 -0.31720 -0.31548 -0.30626 -0.28519 -0.28395 -0.27115 -0.26198 -0.26145 -0.22431 -0.19357 -0.04154 -0.03216 -0.01099 0.02666 0.08602 0.08954 0.09249 0.10591 0.11450 0.12686 0.13807 0.14378 0.14668 0.15665 0.16468 0.16925 0.17371 0.17387 0.18023 0.18082 0.18820 0.20699 0.21770 0.21778 0.23303 0.24290 0.24536 0.24956 0.25129 0.26423 0.28665 0.29464 0.29607 0.30268 0.31098 0.32035 0.34257 0.35292 0.35858 0.37060 0.37258 0.38143 0.38953 0.39666 0.40653 0.40850 0.42406 0.43431 0.45089 0.46130 0.46526 0.47483 0.49028 0.50661 0.52490 0.54331 0.55156 0.57081 0.58839 0.61781 0.63441 0.65910 0.68509 0.70412 0.71381 0.73960 0.75063 0.75849 0.79029 0.86302 0.88044 0.89282 0.90407 0.95013 0.97124 0.97141 0.99907 1.00824 1.05289 1.06477 1.06632 1.07281 1.09787 1.11471 1.13256 1.15759 1.16050 1.17687 1.18036 1.19563 1.26330 1.26536 1.27937 1.29078 1.34026 1.37019 1.48349 1.74101 5.88619 5.92243 5.93665 8.84493 22.30605 22.53027 22.58664 22.60358 22.63304 22.64530 22.65177 22.68974 22.70457 22.71561 22.80239 41.52334 217.74983 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 Cl O C C C C C C C C C C C H H H H H H H H H H H H H H H -0.072636 -0.456164 0.178216 0.347932 -0.751763 -0.725318 -0.725432 0.182100 -0.323720 -0.634357 0.584930 -0.373997 -0.804308 0.217319 0.220694 0.217286 0.212075 0.203397 0.261528 0.203311 0.212055 0.261705 0.278470 0.219949 0.246564 0.218439 0.246568 0.355158 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Cl O C C C C C C C C C C C -0.072636 -0.101006 0.178216 0.347932 -0.096465 -0.048318 -0.048361 0.182100 -0.045251 -0.414409 0.584930 -0.373997 -0.092736 0.00000 1.77567092e-01 1.02313444e+00 1.73586793e-04 1.75534603e+02 2.77412546e+00 1.40043392e+02 -3.14814565e-03 3.75608048e-03 8.18401508e+01 -0.0021 -0.0013 0.0004 2.7494 7.5402 12.8423 65.8621 77.5282 118.7850 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 65.8059 77.5115 118.7550 148.7087 165.4767 203.0222 223.9857 229.6198 248.4016 265.5304 289.4224 308.5150 325.5433 330.6176 343.1662 365.0853 366.7869 413.0464 418.0688 486.4902 495.0899 554.2941 601.4447 626.5463 687.4382 721.9919 725.5025 832.1051 835.7690 890.1627 922.7219 935.6076 950.3687 968.9522 1004.3059 1025.4506 1034.3011 1043.2668 1074.9242 1147.1234 1187.5010 1204.5114 1213.5017 1250.7940 1277.0289 1288.0571 1357.3542 1373.1481 1375.6585 1383.5705 1401.3874 1403.9087 1457.2111 1461.0865 1471.2236 1471.4949 1475.8393 1479.5874 1491.9156 1498.4008 1507.0100 1572.1221 1617.8289 2972.9656 2976.4353 2980.9789 2984.6688 3063.1257 3065.0529 3067.8160 3069.4088 3077.5221 3092.2008 3101.5842 3106.8149 3109.9377 3184.3442 3572.7997 3.5764 3.4938 1.0392 4.4838 5.5279 1.3051 2.0393 3.1968 1.0973 3.1247 4.1353 3.7464 1.0509 4.3023 1.2362 4.6005 2.0998 3.0986 2.9926 3.4733 2.8400 3.6045 5.7574 4.8685 5.3598 6.4444 3.6058 2.5793 1.4789 1.4197 1.7068 1.6877 1.2089 3.6450 1.5745 1.3886 1.3783 1.5064 3.6714 1.6333 1.6275 2.9383 2.3665 2.1831 4.2207 1.5225 4.7419 1.1808 1.2367 4.5340 1.2498 1.2512 1.0474 1.0449 1.1158 1.1601 1.0486 1.0647 1.0511 2.4399 1.0774 5.9125 7.7059 1.0356 1.0363 1.0370 1.0367 1.1003 1.0974 1.0992 1.0997 1.0981 1.0998 1.0909 1.0984 1.0977 1.0905 1.0659 0.0091 0.0124 0.0086 0.0584 0.0892 0.0317 0.0603 0.0993 0.0399 0.1298 0.2041 0.2101 0.0656 0.2771 0.0858 0.3613 0.1664 0.3115 0.3082 0.4843 0.4101 0.6525 1.2271 1.1260 1.4923 1.9792 1.1182 1.0522 0.6086 0.6628 0.8562 0.8704 0.6433 2.0163 0.9356 0.8603 0.8687 0.9660 2.4994 1.2663 1.3522 2.5117 2.0532 2.0123 4.0554 1.4882 5.1475 1.3118 1.3789 5.1137 1.4461 1.4530 1.3104 1.3142 1.4230 1.4800 1.3456 1.3732 1.3784 3.2276 1.4417 8.6098 11.8834 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