Gaussian 09 GINC-KIMIK2111 CBGUSER 000161859 EM64L-G09RevD.01 5-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 152.1058 0 1 AuxInfo=1/0/N:12,6,7,8,11,10,4,3,5,9,2,1/E:(2,3)/CRV:5.3,6.3,10.3,11.1/rA:30OO1CCCCCCC3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s4;s3;s3;s5;s1s2;s9;s10;s11;s3;s4;s4;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10824.inp" -scrdir="/scratch/" chk=000161859.chk nprocshared=8 mem=21GB #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 000161859 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 16 16 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 1 1 1 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 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 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 2 3 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 10 10 11 11 12 12 12 5 9 9 4 6 7 13 5 14 15 8 16 17 18 19 20 21 22 23 24 25 10 11 26 12 27 28 29 30 1.429 1.3614 1.2208 1.5392 1.5288 1.5313 1.0972 1.5334 1.0983 1.0978 1.5227 1.0959 1.0945 1.0949 1.0956 1.0948 1.0967 1.0938 1.0958 1.0939 1.095 1.4787 1.3394 1.0848 1.4936 1.0867 1.0943 1.0947 1.0943 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 4 4 4 6 6 7 3 3 3 5 5 14 1 1 1 4 4 8 3 3 3 17 17 18 3 3 3 20 20 21 5 5 5 23 23 24 1 1 2 9 9 11 10 10 12 11 11 11 28 28 29 1 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 12 12 12 9 6 7 13 7 13 13 5 14 15 14 15 15 4 8 16 8 16 16 17 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 2 10 10 11 26 26 12 27 27 28 29 30 29 30 30 115.5431 112.4137 109.7186 107.7118 109.7404 108.7031 108.4508 115.9371 108.3823 108.0585 109.1438 108.5209 106.3865 107.3509 108.4937 109.3963 113.4047 109.5518 108.5808 112.3861 110.7901 110.2 108.3217 107.2798 107.684 111.9039 109.2237 113.0328 106.962 109.4268 105.9431 110.9209 112.6218 110.6439 106.9535 108.3306 107.1659 126.8698 107.7017 125.4285 119.9582 118.5983 121.4436 123.3666 120.5916 116.0418 109.891 112.3014 109.8949 108.1608 108.326 108.1618 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 5 5 6 6 6 7 7 7 13 13 13 4 4 4 7 7 7 13 13 13 4 4 4 6 6 6 13 13 13 3 3 3 14 14 14 15 15 15 1 1 1 4 4 4 16 16 16 1 1 2 2 9 9 26 26 10 10 10 27 27 27 1 1 1 1 1 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 4 5 5 5 5 5 5 5 5 5 9 9 9 9 10 10 10 10 11 11 11 11 11 11 5 5 5 9 9 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 12 12 4 8 16 2 10 5 14 15 5 14 15 5 14 15 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 1 8 16 1 8 16 1 8 16 23 24 25 23 24 25 23 24 25 11 26 11 26 12 27 12 27 28 29 30 28 29 30 178.4424 -58.6474 59.645 -30.0049 150.0371 -57.2012 179.712 64.8119 65.2071 -57.8797 -172.7798 -176.9271 59.9862 -54.914 67.6925 -53.6418 -172.7138 -54.7034 -176.0378 64.8903 -173.1594 65.5063 -53.5657 44.7047 162.9475 -79.3841 168.6879 -73.0694 44.5991 -72.7003 45.5425 163.2109 -63.6119 176.5632 55.0854 59.0748 -60.7501 177.772 174.6206 54.7957 -66.6821 -52.4464 67.3881 -172.6997 66.7252 -173.4404 -53.5281 -171.2546 -51.4202 68.4921 179.9585 -0.0276 -0.0003 -179.9864 -179.9828 0.0128 0.003 179.9986 120.4412 -0.0003 -120.4458 -59.5545 -179.9961 59.5584 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 155 180 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 30 30 30 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= 5886 NPrTT= 29226 LenC2= 5510 LenP2D= 18432. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 2.85D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 155 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00171 0.00219 0.00290 0.00338 0.00421 0.00479 0.00838 0.00994 0.01687 0.01984 0.02043 0.02906 0.03484 0.03705 0.04140 0.04698 0.04876 0.05093 0.05335 0.05362 0.05439 0.05530 0.05593 0.05601 0.05775 0.06180 0.07106 0.07382 0.07945 0.09153 0.11844 0.14345 0.14953 0.15709 0.15820 0.15963 0.15974 0.15993 0.15999 0.16003 0.16031 0.16045 0.16077 0.16191 0.16390 0.16467 0.17000 0.18665 0.19075 0.21318 0.22191 0.23403 0.24420 0.27125 0.27749 0.29526 0.29647 0.30159 0.30478 0.32483 0.33022 0.33867 0.33909 0.33973 0.34065 0.34116 0.34147 0.34177 0.34231 0.34264 0.34275 0.34291 0.34315 0.34359 0.34453 0.34759 0.35164 0.35397 0.36294 0.37054 0.42994 0.55686 0.59299 0.91133 RFO step: Lambda=-7.04419278D-08. 1 2 3 0.00255509 0.00000222 0.00000000 0.00000128 0.00000006 0.00000006 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 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 2.85320 2.64639 2.38057 2.94115 2.92726 2.92513 2.09946 2.91087 2.09332 2.09532 2.90238 2.08896 2.09106 2.09105 2.08977 2.08799 2.09055 2.08909 2.08784 2.08541 2.08902 2.80005 2.57407 2.06965 2.84339 2.07988 2.09328 2.08470 2.09324 2.04379 1.95019 1.97275 1.85018 1.93388 1.87336 1.87723 2.02796 1.91652 1.89105 1.87660 1.88391 1.86077 1.85422 1.87758 1.86516 1.98584 1.96112 1.91311 1.94468 1.94502 1.93286 1.88412 1.87135 1.88286 1.94502 1.92819 1.94098 1.89115 1.87862 1.87746 1.93341 1.93333 1.91904 1.89890 1.89150 1.88649 2.15486 1.91855 2.20977 2.11431 2.03647 2.13240 2.18659 2.04608 2.05051 1.93153 1.95750 1.93116 1.89233 1.85522 1.89260 2.58132 -1.56913 0.48414 -0.02954 3.11693 -1.20155 2.94776 0.92176 0.99407 -1.13981 3.11737 3.04620 0.91232 -1.11368 1.13022 -0.97552 -3.07161 -1.08660 3.09084 0.99476 -3.13162 1.04582 -1.05026 0.91204 3.01547 -1.18417 3.11638 -1.06338 1.02017 -1.12416 0.97926 3.06281 -1.52533 2.69542 0.50842 0.62942 -1.43301 2.66318 2.63077 0.56834 -1.61866 -1.08868 1.02024 3.10423 0.96028 3.06920 -1.13000 -3.11058 -1.00166 1.08232 3.13232 -0.00878 -0.00421 3.13787 3.14064 -0.00043 -0.00147 3.14064 2.11355 -0.00211 -2.11786 -1.02856 3.13896 1.02321 -0.00009 -0.00002 0.00004 -0.00004 0.00001 0.00003 -0.00003 0.00000 0.00000 0.00001 0.00003 0.00001 0.00003 -0.00003 -0.00001 0.00001 -0.00001 0.00003 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00002 0.00001 0.00003 -0.00001 -0.00001 -0.00004 0.00000 0.00003 0.00001 0.00000 -0.00001 -0.00003 0.00002 0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00003 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00002 0.00002 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00007 0.00001 0.00000 0.00001 -0.00003 0.00004 -0.00001 -0.00003 0.00000 0.00001 -0.00002 0.00000 -0.00001 -0.00002 -0.00001 0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00001 -0.00002 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00012 0.00009 -0.00007 -0.00010 0.00014 -0.00004 -0.00004 0.00001 -0.00007 0.00005 0.00008 -0.00008 0.00001 -0.00004 0.00001 0.00001 0.00008 -0.00008 0.00001 0.00009 -0.00006 -0.00004 -0.00002 0.00004 0.00000 -0.00008 0.00000 0.00007 -0.00004 0.00000 0.00005 0.00002 -0.00003 0.00004 0.00000 -0.00002 -0.00001 -0.00001 -0.00002 0.00003 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00002 0.00000 -0.00003 0.00001 0.00000 0.00000 0.00040 0.00049 0.00051 -0.00008 0.00013 0.00051 0.00045 0.00045 0.00072 0.00066 0.00066 0.00057 0.00051 0.00051 -0.00005 -0.00004 0.00003 -0.00014 -0.00013 -0.00006 -0.00014 -0.00014 -0.00007 0.00011 0.00000 0.00011 0.00028 0.00018 0.00029 0.00029 0.00018 0.00030 0.00057 0.00053 0.00051 0.00055 0.00051 0.00049 0.00056 0.00052 0.00050 0.00044 0.00043 0.00043 0.00045 0.00044 0.00043 0.00042 0.00041 0.00040 -0.00050 -0.00031 -0.00028 -0.00009 0.00012 0.00009 -0.00008 -0.00010 0.00011 0.00008 0.00010 0.00014 0.00011 0.00013 -0.00023 -0.00005 0.00001 -0.00005 0.00004 0.00003 -0.00004 0.00008 0.00001 0.00001 0.00006 -0.00001 0.00004 -0.00004 -0.00001 0.00003 -0.00001 0.00005 -0.00001 0.00000 -0.00001 0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00037 0.00002 0.00009 -0.00003 0.00007 -0.00005 -0.00012 0.00003 -0.00001 0.00004 -0.00006 0.00004 -0.00004 0.00010 -0.00018 0.00021 -0.00014 -0.00002 0.00004 0.00006 0.00006 -0.00001 -0.00008 0.00002 -0.00006 0.00004 0.00004 -0.00003 -0.00009 0.00001 0.00003 0.00003 0.00005 -0.00004 -0.00008 0.00003 0.00001 0.00009 -0.00011 0.00002 0.00005 -0.00002 -0.00003 -0.00003 -0.00001 0.00004 -0.00004 -0.00001 0.00004 -0.00003 0.00001 0.00003 -0.00342 -0.00362 -0.00356 0.00028 0.00014 0.00013 0.00020 0.00024 0.00031 0.00039 0.00042 0.00020 0.00027 0.00031 0.00014 0.00016 0.00020 -0.00005 -0.00003 0.00001 0.00008 0.00010 0.00014 0.00073 0.00067 0.00070 0.00088 0.00082 0.00086 0.00079 0.00073 0.00077 0.00045 0.00068 0.00075 0.00040 0.00063 0.00070 0.00034 0.00057 0.00064 -0.00011 -0.00016 -0.00013 -0.00018 -0.00023 -0.00021 -0.00028 -0.00033 -0.00030 0.00049 0.00055 0.00035 0.00041 0.00011 -0.00003 0.00005 -0.00009 -0.00058 -0.00051 -0.00057 -0.00044 -0.00038 -0.00043 -0.00016 -0.00004 0.00001 -0.00005 0.00001 0.00007 -0.00005 0.00005 0.00000 0.00002 0.00004 -0.00001 0.00004 -0.00005 -0.00001 0.00003 -0.00001 0.00003 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00024 0.00011 0.00002 -0.00013 0.00021 -0.00009 -0.00015 0.00003 -0.00008 0.00009 0.00002 -0.00003 -0.00004 0.00006 -0.00017 0.00022 -0.00005 -0.00010 0.00005 0.00015 0.00000 -0.00005 -0.00010 0.00006 -0.00006 -0.00004 0.00004 0.00004 -0.00013 0.00001 0.00008 0.00005 0.00002 -0.00001 -0.00009 0.00001 0.00000 0.00008 -0.00013 0.00005 0.00004 -0.00001 -0.00003 -0.00003 -0.00001 0.00005 -0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00003 -0.00302 -0.00314 -0.00305 0.00019 0.00027 0.00064 0.00066 0.00069 0.00103 0.00105 0.00108 0.00077 0.00079 0.00082 0.00010 0.00012 0.00023 -0.00018 -0.00016 -0.00005 -0.00006 -0.00004 0.00007 0.00083 0.00067 0.00082 0.00116 0.00100 0.00115 0.00108 0.00092 0.00107 0.00101 0.00121 0.00126 0.00094 0.00114 0.00119 0.00089 0.00109 0.00114 0.00033 0.00028 0.00029 0.00027 0.00021 0.00023 0.00014 0.00008 0.00010 0.00000 0.00024 0.00007 0.00032 0.00023 0.00007 -0.00003 -0.00019 -0.00047 -0.00043 -0.00046 -0.00031 -0.00026 -0.00030 2.85303 2.64635 2.38058 2.94110 2.92726 2.92519 2.09941 2.91092 2.09332 2.09534 2.90242 2.08895 2.09110 2.09099 2.08976 2.08802 2.09054 2.08912 2.08783 2.08540 2.08902 2.80006 2.57408 2.06965 2.84338 2.07988 2.09328 2.08470 2.09323 2.04403 1.95030 1.97277 1.85005 1.93409 1.87327 1.87708 2.02799 1.91643 1.89115 1.87662 1.88388 1.86073 1.85428 1.87741 1.86538 1.98579 1.96102 1.91316 1.94483 1.94502 1.93280 1.88402 1.87140 1.88280 1.94498 1.92823 1.94101 1.89102 1.87863 1.87754 1.93346 1.93335 1.91904 1.89882 1.89151 1.88649 2.15494 1.91842 2.20982 2.11435 2.03646 2.13237 2.18656 2.04607 2.05056 1.93152 1.95749 1.93116 1.89231 1.85523 1.89263 2.57830 -1.57226 0.48109 -0.02934 3.11720 -1.20090 2.94842 0.92245 0.99510 -1.13876 3.11845 3.04697 0.91311 -1.11286 1.13032 -0.97540 -3.07138 -1.08678 3.09068 0.99471 -3.13168 1.04579 -1.05019 0.91287 3.01613 -1.18336 3.11755 -1.06238 1.02132 -1.12308 0.98018 3.06387 -1.52432 2.69663 0.50969 0.63037 -1.43187 2.66437 2.63167 0.56943 -1.61751 -1.08834 1.02052 3.10452 0.96055 3.06941 -1.12977 -3.11044 -1.00158 1.08242 3.13231 -0.00854 -0.00414 3.13819 3.14087 -0.00037 -0.00150 3.14045 2.11308 -0.00254 -2.11832 -1.02887 3.13869 1.02291 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000093 0.000015 0.007360 0.002555 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.404072e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 2 3 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 10 10 11 11 12 12 12 5 9 9 4 6 7 13 5 14 15 8 16 17 18 19 20 21 22 23 24 25 10 11 26 12 27 28 29 30 1.5098 1.4004 1.2597 1.5564 1.549 1.5479 1.111 1.5404 1.1077 1.1088 1.5359 1.1054 1.1065 1.1065 1.1059 1.1049 1.1063 1.1055 1.1048 1.1036 1.1055 1.4817 1.3621 1.0952 1.5047 1.1006 1.1077 1.1032 1.1077 -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 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 5 4 4 4 6 6 7 3 3 3 5 5 14 1 1 1 4 4 8 3 3 3 17 17 18 3 3 3 20 20 21 5 5 5 23 23 24 1 1 2 9 9 11 10 10 12 11 11 11 28 28 29 1 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 12 12 12 9 6 7 13 7 13 13 5 14 15 14 15 15 4 8 16 8 16 16 17 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 2 10 10 11 26 26 12 27 27 28 29 30 29 30 30 117.1004 111.7379 113.03 106.0076 110.8031 107.3354 107.5575 116.1934 109.8083 108.3494 107.5211 107.9402 106.6141 106.239 107.5774 106.8657 113.7805 112.3638 109.613 111.4219 111.4412 110.7445 107.9522 107.2203 107.8799 111.4417 110.4774 111.2097 108.355 107.6371 107.5705 110.7764 110.7715 109.9532 108.7991 108.3751 108.0876 123.4641 109.9248 126.6104 121.1413 116.6813 122.1774 125.2824 117.2318 117.4857 110.6686 112.1566 110.6473 108.4224 106.2964 108.4379 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 9 5 5 6 6 6 7 7 7 13 13 13 4 4 4 7 7 7 13 13 13 4 4 4 6 6 6 13 13 13 3 3 3 14 14 14 15 15 15 1 1 1 4 4 4 16 16 16 1 1 2 2 9 9 26 26 10 10 10 27 27 1 1 1 1 1 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 4 5 5 5 5 5 5 5 5 5 9 9 9 9 10 10 10 10 11 11 11 11 11 5 5 5 9 9 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 12 4 8 16 2 10 5 14 15 5 14 15 5 14 15 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 1 8 16 1 8 16 1 8 16 23 24 25 23 24 25 23 24 25 11 26 11 26 12 27 12 27 28 29 30 28 29 147.8988 -89.9045 27.7391 -1.6923 178.5868 -68.8435 168.8944 52.8128 56.9559 -65.3063 178.6122 174.5345 52.2723 -63.8092 64.757 -55.8932 -175.9903 -62.2574 177.0923 56.9953 -179.4285 59.9213 -60.1757 52.2562 172.7736 -67.8481 178.5556 -60.927 58.4512 -64.4098 56.1076 175.4859 -87.395 154.4362 29.1306 36.0634 -82.1055 152.589 150.7322 32.5634 -92.7422 -62.3766 58.4556 177.8594 55.0201 175.8523 -64.744 -178.2233 -57.3912 62.0126 179.4686 -0.5032 -0.2413 179.7869 179.9453 -0.0249 -0.0845 179.9454 121.0975 -0.1211 -121.3445 -58.9324 179.849 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 152.1058 AuxInfo=1/0/N:12,6,7,8,11,10,4,3,5,9,2,1/E:(2,3)/CRV:5.3,6.3,10.3,11.1/rA:30OO1CCCCCCC3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s4;s3;s3;s5;s1s2;s9;s10;s11;s3;s4;s4;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.310485 0.000000 3.004970 4.866412 0.000000 2.387572 4.257098 1.539187 0.000000 1.429015 2.789248 2.604839 1.533437 0.000000 3.650228 4.891931 1.528812 2.549669 3.096352 0.000000 2.763796 4.735752 1.531328 2.510890 3.121948 2.502738 0.000000 2.396060 3.071081 3.954070 2.554412 1.522694 4.484420 4.523814 0.000000 1.361428 1.220817 4.264342 3.655563 2.360790 4.635653 3.918145 2.827289 0.000000 2.294388 2.402041 5.173770 4.621968 3.561625 5.777848 4.479135 3.847376 1.478684 0.000000 3.549629 2.860010 6.455892 5.901083 4.719116 6.933670 5.735909 4.815007 2.440981 1.339362 0.000000 4.785959 4.353628 7.589439 7.075692 6.029260 8.197770 6.700137 6.072899 3.846970 2.495058 1.493619 0.000000 3.979710 5.934348 1.097169 2.144856 3.513206 2.148671 2.147611 4.696658 5.288568 6.109040 7.419495 8.481365 0.000000 2.619888 4.733348 2.154451 1.098329 2.159259 3.481854 2.708745 2.802637 3.917814 4.577000 5.887420 6.898358 2.452424 0.000000 3.331576 4.903179 2.149833 1.097780 2.150814 2.809745 3.448783 2.746689 4.484465 5.549635 6.782970 8.000221 2.413759 1.758338 0.000000 2.069571 2.626147 2.822835 2.162653 1.095857 2.724912 3.471507 2.140772 2.637867 4.048925 5.067637 6.480911 3.796208 3.064896 2.521196 0.000000 3.250244 4.064435 2.193121 2.892991 2.868397 1.094516 2.735277 4.278634 3.975650 5.192085 6.235723 7.554953 3.077516 3.869677 3.305427 2.246756 0.000000 4.242605 5.309421 2.173551 2.759913 3.343442 1.094889 3.463583 4.498870 5.196747 6.453433 7.592572 8.919052 2.528883 3.765135 2.578412 2.857361 1.774872 0.000000 4.508757 5.744393 2.166668 3.493513 4.136463 1.095637 2.784674 5.559851 5.467192 6.508930 7.643520 8.844276 2.443544 4.300841 3.758570 3.772427 1.763746 1.768615 0.000000 2.742047 4.937288 2.189578 2.661957 3.296042 3.464270 1.094758 4.475605 3.924649 4.191127 5.481148 6.286964 2.591607 2.405384 3.663320 3.936650 3.705467 4.317357 3.825534 0.000000 3.825228 5.680807 2.157242 3.443450 4.179290 2.842086 1.096719 5.601095 4.900488 5.372745 6.574548 7.447728 2.379501 3.616272 4.254014 4.419874 3.206322 3.837531 2.686145 1.761202 0.000000 2.362626 3.976009 2.202709 2.952736 3.017421 2.673940 1.093763 4.458419 3.240919 3.831283 4.991014 6.014993 3.069577 3.310786 3.938402 3.187247 2.450380 3.699692 2.998820 1.786430 1.748744 0.000000 2.607178 3.610205 4.320574 2.873303 2.170515 5.145303 4.700875 1.095842 3.078328 3.701401 4.684326 5.754296 4.954308 2.683408 3.178110 3.057857 5.035266 5.256794 6.176362 4.391378 5.780363 4.737701 0.000000 2.747395 2.514343 4.781179 3.512650 2.190085 5.107559 5.222103 1.093860 2.627185 3.662694 4.375440 5.687672 5.624594 3.830580 3.732980 2.458969 4.690037 5.134062 6.175387 5.224840 6.301860 4.949732 1.759679 0.000000 3.349690 3.964325 4.210690 2.766876 2.166377 4.632002 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1.094684 8.204627 6.613369 7.903829 6.679767 7.659057 8.951689 8.787941 5.856529 7.109117 5.855055 5.739436 5.994166 7.272939 2.439711 3.106524 1.772718 0.000000 5.443344 4.836398 8.344499 7.671724 6.561760 8.971959 7.567493 6.359821 4.453381 3.201623 2.130922 1.094309 9.230168 7.458279 8.523525 7.035046 8.331362 9.616568 9.689163 7.116862 8.375598 6.924998 5.974504 5.874461 7.387916 3.499081 2.546418 1.774264 1.772747 0.000000 1.6020145 0.4429356 0.4017622 -9.90219 -9.89640 -9.89296 -9.88678 -9.88020 -9.87161 -9.86107 -1.02227 -0.94378 -0.74714 -0.73393 -0.69809 -0.65093 -0.61848 -0.60514 -0.58649 -0.52027 -0.49333 -0.48480 -0.46453 -0.43234 -0.40828 -0.40115 -0.39249 -0.38297 -0.37848 -0.37261 -0.36270 -0.35307 -0.34304 -0.33577 -0.32947 -0.32279 -0.31314 -0.31035 -0.29773 -0.27763 -0.27472 -0.26146 -0.24225 -0.23633 -0.22104 -0.07322 0.03662 0.08189 0.09495 0.10212 0.10605 0.10936 0.11731 0.12416 0.13425 0.13874 0.14500 0.14995 0.15659 0.16118 0.16282 0.17027 0.17743 0.18285 0.19393 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-0.15169 0.01560 0.03239 0.11457 -0.09305 -0.08311 0.14729 -0.09477 0.12249 0.15194 -0.05310 0.04153 -0.09702 0.03918 0.04194 0.01627 -0.07558 0.01720 0.05147 -0.01503 -0.13627 0.01137 0.01123 -0.01546 0.01010 -0.01976 0.00057 0.00146 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 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 H 1S 2S 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 29 H 1S 2S 30 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 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 H 1S|2S|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|29 H 1S|2S|30 H 1S|2S 1.13229 0.85930 0.94387 0.89929 1.04071 1.16885 1.25536 0.16772 0.37066 0.42028 1.13245 0.85922 0.97235 0.83689 1.29723 1.06382 1.04715 0.44137 0.31801 0.25862 1.17431 0.81417 0.72640 0.54287 0.89175 0.86005 0.87175 0.08754 0.04089 0.01750 1.17427 0.81413 0.72522 0.62814 0.88052 0.89626 0.89860 0.13596 0.13483 0.17533 1.17437 0.81407 0.74680 0.51955 0.80656 0.79913 0.97026 0.01650 0.01020 0.13221 1.17422 0.81431 0.72640 0.68712 0.92197 0.92100 0.88058 0.23858 0.22862 0.14302 1.17424 0.81428 0.72744 0.68026 0.90585 0.88592 0.92681 0.15247 0.16888 0.25659 1.17418 0.81426 0.72433 0.69868 0.93029 0.89004 0.92162 0.22644 0.17039 0.20587 1.17451 0.81393 0.80678 0.19510 0.85648 0.80686 0.83197 0.06778 0.10642 0.09556 1.17438 0.81404 0.75916 0.49555 0.91516 0.83798 0.88109 0.04823 0.22662 0.20742 1.17449 0.81409 0.76784 0.46464 0.93100 0.78403 0.85772 0.00082 0.16190 0.13039 1.17417 0.81434 0.72864 0.69990 0.90841 0.91853 0.92248 0.17249 0.19576 0.20106 0.52277 0.27167 0.51660 0.26866 0.51761 0.28320 0.52089 0.23716 0.51610 0.25873 0.51645 0.27123 0.51495 0.26783 0.51620 0.27005 0.51737 0.28138 0.51437 0.25784 0.51178 0.26592 0.51261 0.22711 0.51285 0.26408 0.51631 0.22224 0.51653 0.22075 0.50987 0.25512 0.51404 0.25503 0.51027 0.25646 0.3720 0.4098 -1.9908 2.0663 -61.9984 -74.9541 -77.8209 4.4295 -2.0121 2.1641 9.5927 -3.3630 -6.2297 4.4295 -2.0121 2.1641 59.0636 -9.6288 -2.7034 1.6386 5.6024 -1.1703 3.0605 4.7624 -1.5889 0.6968 -2746.5489 -712.7056 -365.0059 21.1787 41.7412 4.8045 -1.7442 20.5811 -2.5433 -600.7288 -563.8365 -183.0384 0.5697 1.1920 6.0563 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 152.1058 AuxInfo=1/0/N:12,6,7,8,11,10,4,3,5,9,2,1/E:(2,3)/CRV:5.3,6.3,10.3,11.1/rA:30OO1CCCCCCC3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s4;s3;s3;s5;s1s2;s9;s10;s11;s3;s4;s4;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.343854 0.000000 3.299698 4.626390 0.000000 2.439902 4.164716 1.556387 0.000000 1.509847 2.798481 2.628976 1.540367 0.000000 4.245777 4.929456 1.549037 2.570538 3.231315 0.000000 3.147549 4.241685 1.547911 2.589083 3.141445 2.549258 0.000000 2.457469 3.418820 3.945967 2.576740 1.535874 4.369896 4.657395 0.000000 1.400408 1.259742 4.265944 3.676131 2.483389 4.959120 3.782749 3.242291 0.000000 2.360281 2.451289 5.258961 4.734853 3.770302 6.158462 4.490491 4.452427 1.481725 0.000000 3.640880 2.941501 6.414139 6.004426 4.944795 7.175103 5.511226 5.554351 2.477597 1.362142 0.000000 4.904442 4.445963 7.625557 7.248128 6.307507 8.500048 6.602140 6.890473 3.900960 2.546979 1.504657 0.000000 4.133033 5.686014 1.110985 2.147159 3.529129 2.158559 2.160524 4.700376 5.214776 6.077709 7.276639 8.394707 0.000000 2.452252 4.599987 2.194973 1.107737 2.151096 3.518092 2.883240 2.983171 3.827775 4.594333 5.935900 7.027860 2.423594 0.000000 3.345306 4.920380 2.176768 1.108797 2.157393 2.737443 3.526987 2.616325 4.564365 5.697828 6.962069 8.234907 2.479532 1.777326 0.000000 2.114258 2.369628 2.740975 2.211440 1.105432 2.863472 3.116784 2.172712 2.536211 3.975315 4.957368 6.407418 3.797453 3.056596 2.750013 0.000000 3.994361 4.170355 2.208171 2.877482 2.970415 1.106542 2.834057 4.068948 4.443891 5.744421 6.640066 8.034163 3.096486 3.915344 3.140582 2.257036 0.000000 4.821405 5.598947 2.208409 2.807427 3.577690 1.106534 3.521059 4.395266 5.653361 6.921724 7.992198 9.348856 2.511941 3.771506 2.513466 3.328554 1.789874 0.000000 5.096082 5.651930 2.199080 3.532501 4.244678 1.105861 2.781292 5.456557 5.706705 6.808233 7.745740 9.011860 2.502843 4.360034 3.746558 3.810781 1.780982 1.788502 0.000000 2.972546 4.454575 2.206193 2.804108 3.377619 3.520216 1.104915 4.817198 3.701078 4.093982 5.181827 6.111436 2.543383 2.660479 3.827143 3.641661 3.841703 4.383252 3.811174 0.000000 4.231380 5.100466 2.194995 3.541455 4.191812 2.808569 1.106273 5.703492 4.741220 5.356320 6.252669 7.257816 2.474865 3.843031 4.353642 4.037975 3.207010 3.812499 2.585260 1.792906 0.000000 2.789461 3.316692 2.203709 2.921893 2.904021 2.799533 1.105500 4.426540 3.049282 3.852970 4.737908 5.926244 3.093994 3.369116 3.896031 2.601957 2.633296 3.833871 3.110801 1.784140 1.784477 0.000000 2.728056 4.170914 4.337109 2.807389 2.187104 5.020150 5.065171 1.104839 3.709968 4.659123 5.841349 7.039338 4.903355 2.817896 2.779134 3.096176 4.907043 4.992908 6.098809 5.014375 6.137653 4.999783 0.000000 2.694829 2.967042 4.778662 3.528035 2.186071 5.109912 5.268597 1.103552 3.005807 4.179718 5.094149 6.441326 5.634031 3.911580 3.686393 2.504613 4.609145 5.223821 6.162098 5.420978 6.315533 4.830257 1.795635 0.000000 3.428292 4.155176 4.124247 2.870397 2.177095 4.226168 5.102134 1.105462 4.187828 5.486842 6.550895 7.928514 4.813758 3.484874 2.504530 2.523080 3.941933 3.997640 5.326058 5.429284 6.062795 4.932689 1.792414 1.788122 0.000000 2.473962 3.373974 5.254629 4.673805 3.983441 6.376044 4.498215 4.662403 2.202809 1.095213 2.154961 2.830571 5.914491 4.281369 5.647516 4.432901 6.142689 7.108279 7.023802 3.858567 5.371546 4.108281 4.632212 4.569593 5.736153 0.000000 4.005717 2.600575 6.639097 6.287956 5.085900 7.175288 5.784198 5.650489 2.647933 2.106859 1.100624 2.236963 7.595755 6.403602 7.194271 4.877840 6.494443 7.987268 7.727945 5.656380 6.485509 4.865562 6.113085 5.065323 6.550689 3.103085 0.000000 5.576686 4.941622 7.996650 7.818219 6.939239 8.804592 6.823600 7.671619 4.524381 3.270538 2.160467 1.107717 8.760572 7.651673 8.848785 6.921113 8.324783 9.728231 9.197208 6.378920 7.334511 6.114798 7.903203 7.252401 8.674477 3.601904 2.600078 0.000000 4.920972 4.980059 7.595641 7.178982 6.406003 8.635887 6.578301 6.998388 4.185381 2.708995 2.175551 1.103178 8.251362 6.795490 8.173225 6.672432 8.300699 9.465729 9.154438 5.923428 7.243091 6.065451 6.990586 6.671110 8.076820 2.539157 3.144980 1.793433 0.000000 5.581543 4.938855 8.495857 7.994874 6.934792 9.323561 7.564453 7.318994 4.524436 3.271575 2.160181 1.107694 9.298878 7.787778 8.923652 7.034434 8.795362 10.123294 9.893134 7.103721 8.267585 6.850598 7.445393 6.736065 8.349228 3.604655 2.597956 1.772749 1.793588 0.000000 1.4915139 0.4251555 0.3773683 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= 153 153 153 153 153 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 5886 NPrTT= 29226 LenC2= 5481 LenP2D= 18212. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 2.94D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 153 153 153 153 153 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -541.208175212130 -541.254568818653 -0.046393606523 -541.459280673911 -0.204711855258 -540.498290021168 0.960990652743 -541.458292327529 -0.960002306361 -541.569829438352 -0.111537110824 -541.571346519240 -0.001517080888 -541.571592308237 -0.000245788996 -541.571620230851 -0.000027922614 -541.571796590550 -0.000176359699 -541.571795582355 0.000001008195 -541.571797092832 -0.000001510477 -541.571797057747 0.000000035085 -541.571797127763 -0.000000070016 -541.571797129646 -0.000000001883 -541.571797129782 -0.000000000137 -541.571797129787 -0.000000000005 -541.571797130 17 5.396444583281e+02 -2.736922321921e+03 9.185118250875e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77017051. IVT= 93802 IEndB= 93802 NGot= 2818572288 MDV= 2743490106 LenX= 2743490106 LenY= 2743465329 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.46338096e-01 1.61222982e-01 -7.83255254e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 8 8 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 1 1 1 0.001080935 0.013421840 -0.014498903 -0.001591411 -0.034048317 0.041401944 0.015918739 -0.001095684 0.003983070 -0.003775599 -0.002964732 -0.001047259 -0.031756092 -0.017889431 0.001412004 -0.007221862 -0.000449340 0.000428348 -0.008435603 0.017140130 0.000162894 -0.000975067 -0.008627200 -0.005236353 0.028270335 0.037784713 -0.030922420 -0.010582499 0.000271110 0.005961332 0.020013198 0.005354562 -0.002100110 -0.001500094 -0.000093969 -0.001803180 -0.005892653 0.000297635 -0.004658687 0.003363600 0.000264797 -0.006157303 -0.002542992 -0.007770135 0.000625158 -0.001687187 -0.001312390 0.007800747 0.005768882 -0.000998547 0.003115923 -0.004805319 -0.006411203 0.002408266 -0.003387001 0.005070792 0.003193942 0.004775335 -0.000315185 -0.004197989 -0.004341685 0.007862954 0.000702947 0.004629928 -0.003523675 0.000951349 -0.000282013 0.002152896 -0.007130788 0.003178463 -0.000964287 0.005554365 -0.004892068 -0.003829797 -0.001012817 -0.003639494 0.003060069 -0.004772911 -0.002497246 -0.005612822 0.007241990 0.006544759 0.003959932 0.004520736 -0.001911130 0.003054117 -0.004363926 0.008172841 -0.003788833 -0.001562373 0.041401944 0.010649041 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -541.586574331231 -541.592779705585 -0.006205374354 -541.592786468075 -0.000006762490 -541.592775500734 0.000010967341 -541.592810642643 -0.000035141910 -541.592814809399 -0.000004166756 -541.592844135872 -0.000029326472 -541.592844351829 -0.000000215957 -541.592844313668 0.000000038161 -541.592844361945 -0.000000048277 -541.592844364541 -0.000000002596 -541.592844365069 -0.000000000528 -541.592844365122 -0.000000000053 -541.592844365119 0.000000000003 -541.592844365 14 5.387873628096e+02 -2.701243920013e+03 9.012670077840e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77017051. IVT= 93802 IEndB= 93802 NGot= 2818572288 MDV= 2743490106 LenX= 2743490106 LenY= 2743465329 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= 12246 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 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 -18.791640 -18.745975 -10.016973 -9.951631 -9.925618 -9.911634 -9.903792 -9.900015 -9.891439 -9.885618 -9.877904 -9.872645 -0.990357 -0.914344 -0.740207 -0.729211 -0.692590 -0.649498 -0.613816 -0.605922 -0.573981 -0.521989 -0.488494 -0.482227 -0.457459 -0.413667 -0.404103 -0.390322 -0.388430 -0.383094 -0.376396 -0.369354 -0.361622 -0.349697 -0.348270 -0.334753 -0.328513 -0.321415 -0.314717 -0.312364 -0.288275 -0.280923 -0.276602 -0.266916 -0.240908 -0.235757 -0.217855 -0.077796 0.033146 0.065271 0.082316 0.095114 0.097402 0.108257 0.110888 0.121479 0.127313 0.134771 0.139940 0.144446 0.150512 0.157104 0.158143 0.159767 0.172088 0.176081 0.182682 0.188233 0.191019 0.195715 0.209573 0.211961 0.223066 0.228988 0.239480 0.246398 0.250259 0.260390 0.269566 0.277857 0.289222 0.297778 0.301674 0.307817 0.325125 0.330763 0.335522 0.348166 0.354540 0.361490 0.368447 0.380709 0.392162 0.412934 0.424607 0.441486 0.443897 0.455565 0.470395 0.478273 0.488565 0.506149 0.508503 0.535526 0.546783 0.584667 0.637327 0.642274 0.673749 0.740308 0.743371 0.805961 0.826089 0.853521 0.867541 0.873123 0.906581 0.917626 0.943581 0.956964 0.967644 0.988363 1.018990 1.043748 1.047846 1.057919 1.075111 1.094317 1.107022 1.108435 1.121057 1.134101 1.142493 1.170777 1.188263 1.241195 1.273964 1.294841 1.305330 1.331694 1.356809 1.431592 1.702805 1.787883 22.330625 22.471113 22.495423 22.565213 22.604858 22.637892 22.644480 22.655675 22.683188 22.705408 41.538704 41.571486 29.115421 29.117290 15.957416 15.959941 15.956988 15.954463 15.956557 15.960314 15.956960 15.955987 15.957257 15.957128 2.473336 2.794101 1.489424 1.464955 1.456019 1.513870 1.389321 1.345835 1.623404 1.448612 1.368326 1.409349 1.337789 1.160118 1.628039 1.113303 1.202868 1.403718 0.988678 1.367264 1.156827 1.319198 1.304959 1.279356 1.034687 1.206435 1.342514 1.113050 1.795705 1.312397 1.356897 1.373201 2.240473 1.363717 2.410211 1.791257 1.924210 2.232455 1.117229 1.075924 1.147365 1.132711 1.031610 1.076096 1.207799 1.103890 1.089345 1.193926 1.401963 0.900517 1.071002 1.132397 1.134331 1.219949 1.301653 1.009020 1.250798 1.171151 1.494124 1.356729 1.536017 1.249270 1.337057 1.246071 1.377849 1.484804 1.132403 1.493906 1.521588 1.495083 1.880210 1.252360 1.669412 1.537665 1.275193 1.777297 1.702016 1.561533 1.700608 1.846450 2.233000 1.774646 2.109827 1.898617 2.284287 2.370504 1.750367 2.129028 2.269707 1.919910 2.561771 2.322576 1.903789 3.078705 1.741072 1.989666 2.301552 2.635347 2.539814 2.545179 2.839575 2.793242 2.923414 2.911745 2.964735 2.925213 2.811235 3.009949 3.114493 3.085141 2.786590 2.838053 2.545709 2.607732 2.605253 2.628647 2.704651 2.828183 2.663562 2.621274 2.723896 2.628075 2.697860 2.680095 2.673742 2.664692 2.754611 2.769258 2.810721 3.002469 5.101590 5.371282 57.406833 57.418431 57.400524 57.409252 57.388351 57.391814 57.391767 57.390222 57.373775 57.392076 105.848045 105.839981 5.387873628096D+02 PT2495.300S Tue Sep 5 08:36:39 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 29 30 O O 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 H 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0.35454 0.36149 0.36845 0.38071 0.39216 0.41293 0.42461 0.44149 0.44390 0.45557 0.47040 0.47827 0.48857 0.50615 0.50850 0.53553 0.54678 0.58467 0.63733 0.64227 0.67375 0.74031 0.74337 0.80596 0.82609 0.85352 0.86754 0.87312 0.90658 0.91763 0.94358 0.95696 0.96764 0.98836 1.01899 1.04375 1.04785 1.05792 1.07511 1.09432 1.10702 1.10843 1.12106 1.13410 1.14249 1.17078 1.18826 1.24119 1.27396 1.29484 1.30533 1.33169 1.35681 1.43159 1.70280 1.78788 22.33063 22.47111 22.49542 22.56521 22.60486 22.63789 22.64448 22.65568 22.68319 22.70541 41.53870 41.57149 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 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 -18.79164 -18.74597 -10.01697 -9.95163 -9.92562 -9.91163 -9.90379 -9.90002 -9.89144 -9.88562 -9.87790 -9.87265 -0.99036 -0.91434 -0.74021 -0.72921 -0.69259 -0.64950 -0.61382 -0.60592 -0.57398 -0.52199 -0.48849 -0.48223 -0.45746 -0.41367 -0.40410 -0.39032 -0.38843 -0.38309 -0.37640 -0.36935 -0.36162 -0.34970 -0.34827 -0.33475 -0.32851 -0.32141 -0.31472 -0.31236 -0.28827 -0.28092 -0.27660 -0.26692 -0.24091 -0.23576 -0.21785 -0.07780 0.03315 0.06527 0.08232 0.09511 0.09740 0.10826 0.11089 0.12148 0.12731 0.13477 0.13994 0.14445 0.15051 0.15710 0.15814 0.15977 0.17209 0.17608 0.18268 0.18823 0.19102 0.19571 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O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 H 1S 2S 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 29 H 1S 2S 30 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 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 H 1S|2S|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|29 H 1S|2S|30 H 1S|2S 1.13243 0.85923 0.94922 0.92168 1.01012 1.21275 1.18361 0.20433 0.43895 0.38696 1.13252 0.85918 0.97442 0.85372 1.26810 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0.50885 0.26839 0.50906 0.24774 0.50850 0.27831 0.51140 0.23263 0.51012 0.23740 0.50455 0.26136 0.51008 0.25834 0.50459 0.26148 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O O 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 H H H -0.299273 -0.267839 -0.041079 -0.431001 0.048686 -0.707009 -0.695151 -0.725525 0.258660 -0.344772 -0.074821 -0.734242 0.190965 0.225671 0.190003 0.235993 0.212730 0.209811 0.215030 0.218596 0.203807 0.223578 0.222760 0.243197 0.213183 0.255968 0.252476 0.234090 0.231574 0.233932 0.00000 1.14972254e-01 2.96429127e-01 -6.32584953e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2922 0.7534 -1.6079 1.7995 -60.4028 -73.5808 -77.9839 5.5384 -1.6008 1.3277 10.2530 -2.9250 -7.3280 5.5384 -1.6008 1.3277 62.3023 -7.7741 12.3430 -0.1915 13.7234 4.0604 2.1343 4.2796 5.2460 -0.3947 -2846.5038 -801.9899 -350.5496 -36.7891 64.5748 -99.7185 -26.1114 42.1585 -29.2369 -629.9512 -581.3999 -192.6994 -7.8892 11.2623 -26.9997 0 -541.5928444 3.291E-9 2.263E-5 7.6228796,-2.1746575,-5.448222,4.1176395,-1.19016,0.9871479 C01 [X(C10H18O2)] 0.1149723 0.2964291 -0.632585 @ -0.000060208 -0.000037426 0.000020097 -0.000008759 -0.000009035 0.000038419 0.000012441 -0.000032246 0.000003495 -0.000039466 0.000037657 0.000001995 0.000124881 0.000069216 0.000007719 -0.000045930 0.000002285 -0.000021755 -0.000024186 0.000023255 -0.000016762 0.000009844 -0.000029887 -0.000019882 -0.000004428 0.000016689 -0.000032011 -0.000013881 -0.000008716 -0.000004230 0.000022650 -0.000004361 -0.000008103 -0.000010543 -0.000001111 0.000002362 0.000022583 -0.000012967 0.000008505 0.000003754 0.000001243 0.000001409 0.000004640 -0.000012513 -0.000013760 -0.000029405 -0.000010891 0.000005037 0.000002245 -0.000028865 0.000019689 0.000021073 0.000016013 0.000007070 -0.000001415 -0.000004064 -0.000012551 0.000000589 0.000014688 -0.000007045 0.000009333 -0.000000834 -0.000009397 0.000032697 -0.000011193 0.000008466 0.000001133 -0.000004509 0.000003313 -0.000011482 0.000005069 -0.000008184 -0.000004573 0.000003974 0.000001057 -0.000003834 0.000011417 0.000004435 -0.000006629 -0.000000792 0.000004500 -0.000001371 0.000005114 0.000001900 0.000000884 0.000001746 0.000003971 -0.000002635 0.000001044 0.000010240 152.1058 AuxInfo=1/0/N:12,6,7,8,11,10,4,3,5,9,2,1/E:(2,3)/CRV:5.3,6.3,10.3,11.1/rA:30OO1CCCCCCC3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s4;s3;s3;s5;s1s2;s9;s10;s11;s3;s4;s4;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2107 CBGUSER 000161859 EM64L-G09RevD.01 5-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C10H18O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 152.1058 0 1 AuxInfo=1/0/N:12,6,7,8,11,10,4,3,5,9,2,1/E:(2,3)/CRV:5.3,6.3,10.3,11.1/rA:30OO1CCCCCCC3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s4;s3;s3;s5;s1s2;s9;s10;s11;s3;s4;s4;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22757.inp" -scrdir="/scratch/" chk=000161859-Freq.chk nprocshared=8 mem=21GB #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 000161859 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 16 16 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 1 1 1 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 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 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000199 0.000051 0.059781 0.017296 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.632099e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 719.5967062044 156 360 156 47 47 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 30 30 30 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 152.1058 AuxInfo=1/0/N:12,6,7,8,11,10,4,3,5,9,2,1/E:(2,3)/CRV:5.3,6.3,10.3,11.1/rA:30OO1CCCCCCC3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s4;s3;s3;s5;s1s2;s9;s10;s11;s3;s4;s4;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.343855 0.000000 3.299698 4.626390 0.000000 2.439901 4.164715 1.556387 0.000000 1.509847 2.798481 2.628975 1.540366 0.000000 4.245776 4.929456 1.549037 2.570537 3.231314 0.000000 3.147549 4.241684 1.547911 2.589082 3.141444 2.549258 0.000000 2.457468 3.418821 3.945967 2.576739 1.535874 4.369895 4.657394 0.000000 1.400409 1.259741 4.265945 3.676131 2.483389 4.959120 3.782749 3.242291 0.000000 2.360282 2.451289 5.258962 4.734853 3.770302 6.158462 4.490491 4.452427 1.481725 0.000000 3.640881 2.941501 6.414140 6.004426 4.944795 7.175103 5.511227 5.554351 2.477596 1.362142 0.000000 4.904442 4.445962 7.625557 7.248127 6.307507 8.500048 6.602140 6.890473 3.900959 2.546978 1.504657 0.000000 4.133033 5.686014 1.110985 2.147159 3.529128 2.158558 2.160524 4.700375 5.214776 6.077709 7.276640 8.394707 0.000000 2.452251 4.599987 2.194973 1.107737 2.151096 3.518092 2.883240 2.983171 3.827776 4.594333 5.935900 7.027860 2.423594 0.000000 3.345306 4.920381 2.176768 1.108798 2.157393 2.737443 3.526987 2.616325 4.564366 5.697828 6.962070 8.234907 2.479531 1.777327 0.000000 2.114257 2.369629 2.740975 2.211440 1.105431 2.863472 3.116784 2.172712 2.536211 3.975315 4.957369 6.407418 3.797452 3.056596 2.750013 0.000000 3.994361 4.170355 2.208172 2.877482 2.970415 1.106542 2.834057 4.068948 4.443891 5.744421 6.640066 8.034162 3.096486 3.915345 3.140582 2.257037 0.000000 4.821405 5.598948 2.208409 2.807427 3.577689 1.106533 3.521058 4.395267 5.653362 6.921724 7.992198 9.348855 2.511940 3.771506 2.513466 3.328555 1.789874 0.000000 5.096082 5.651930 2.199081 3.532501 4.244678 1.105862 2.781292 5.456558 5.706706 6.808234 7.745741 9.011859 2.502843 4.360034 3.746559 3.810781 1.780982 1.788501 0.000000 2.972546 4.454576 2.206193 2.804108 3.377619 3.520216 1.104915 4.817198 3.701079 4.093982 5.181828 6.111436 2.543383 2.660479 3.827144 3.641662 3.841703 4.383251 3.811174 0.000000 4.231381 5.100466 2.194995 3.541454 4.191812 2.808569 1.106273 5.703492 4.741221 5.356321 6.252669 7.257816 2.474865 3.843030 4.353642 4.037975 3.207010 3.812498 2.585260 1.792906 0.000000 2.789462 3.316692 2.203710 2.921893 2.904020 2.799533 1.105501 4.426540 3.049282 3.852971 4.737908 5.926243 3.093994 3.369117 3.896032 2.601957 2.633296 3.833871 3.110801 1.784140 1.784477 0.000000 2.728056 4.170915 4.337109 2.807389 2.187105 5.020150 5.065171 1.104839 3.709968 4.659123 5.841349 7.039338 4.903355 2.817896 2.779134 3.096176 4.907043 4.992908 6.098810 5.014376 6.137653 4.999783 0.000000 2.694829 2.967042 4.778662 3.528035 2.186072 5.109912 5.268597 1.103552 3.005806 4.179718 5.094149 6.441325 5.634031 3.911580 3.686393 2.504613 4.609146 5.223822 6.162099 5.420979 6.315534 4.830257 1.795635 0.000000 3.428292 4.155177 4.124247 2.870398 2.177096 4.226168 5.102133 1.105462 4.187828 5.486843 6.550895 7.928514 4.813758 3.484875 2.504530 2.523080 3.941933 3.997640 5.326059 5.429285 6.062795 4.932689 1.792415 1.788122 0.000000 2.473962 3.373974 5.254630 4.673805 3.983442 6.376044 4.498216 4.662403 2.202809 1.095213 2.154961 2.830570 5.914491 4.281369 5.647517 4.432901 6.142689 7.108279 7.023803 3.858567 5.371546 4.108281 4.632212 4.569593 5.736153 0.000000 4.005718 2.600574 6.639097 6.287955 5.085900 7.175288 5.784197 5.650489 2.647932 2.106859 1.100624 2.236963 7.595755 6.403602 7.194272 4.877840 6.494443 7.987268 7.727944 5.656380 6.485509 4.865561 6.113085 5.065323 6.550689 3.103086 0.000000 5.576687 4.941622 7.996650 7.818218 6.939239 8.804592 6.823601 7.671619 4.524381 3.270538 2.160467 1.107718 8.760572 7.651673 8.848786 6.921113 8.324783 9.728231 9.197209 6.378921 7.334511 6.114798 7.903203 7.252400 8.674477 3.601905 2.600077 0.000000 4.920972 4.980059 7.595642 7.178982 6.406003 8.635887 6.578301 6.998388 4.185380 2.708994 2.175551 1.103177 8.251363 6.795490 8.173226 6.672432 8.300698 9.465729 9.154438 5.923428 7.243092 6.065451 6.990585 6.671109 8.076820 2.539158 3.144980 1.793433 0.000000 5.581544 4.938855 8.495857 7.994874 6.934792 9.323561 7.564453 7.318994 4.524436 3.271575 2.160181 1.107695 9.298878 7.787778 8.923653 7.034434 8.795362 10.123294 9.893134 7.103722 8.267586 6.850598 7.445393 6.736064 8.349229 3.604655 2.597957 1.772749 1.793587 0.000000 C10H18O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 152.1058 AuxInfo=1/0/N:12,6,7,8,11,10,4,3,5,9,2,1/E:(2,3)/CRV:5.3,6.3,10.3,11.1/rA:30OO1CCCCCCC3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s4;s3;s3;s5;s1s2;s9;s10;s11;s3;s4;s4;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4915141 0.4251554 0.3773683 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= 5886 NPrTT= 29226 LenC2= 5481 LenP2D= 18212. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 2.94D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 153 153 153 153 153 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -541.246051682431 -541.245394506781 0.000657175650 -541.426484573527 -0.181090066746 -540.845536026951 0.580948546576 -541.544958888045 -0.699422861094 -541.589993068187 -0.045034180142 -541.592586472444 -0.002593404257 -541.592735624300 -0.000149151855 -541.592765381103 -0.000029756803 -541.592768342772 -0.000002961669 -541.592846388957 -0.000078046185 -541.592846568803 -0.000000179846 -541.592846489236 0.000000079567 -541.592846682729 -0.000000193493 -541.592846692476 -0.000000009747 -541.592846692948 -0.000000000472 -541.592846693010 -0.000000000062 -541.592846693014 -0.000000000005 -541.592846693 18 5.387874513225e+02 -2.701244375909e+03 9.012673716887e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=77017315. IVT= 94066 IEndB= 94066 NGot= 2818572288 MDV= 2743489842 LenX= 2743489842 LenY= 2743465065 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= 12246 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 2818571828 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=76931999. 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 5.51D-15 1.08D-09 XBig12= 2.11D+02 1.03D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 5.51D-15 1.08D-09 XBig12= 4.07D+01 2.01D+00. 90 vectors produced by pass 2 Test12= 5.51D-15 1.08D-09 XBig12= 9.05D-02 3.78D-02. 90 vectors produced by pass 3 Test12= 5.51D-15 1.08D-09 XBig12= 2.27D-05 6.03D-04. 38 vectors produced by pass 4 Test12= 5.51D-15 1.08D-09 XBig12= 1.48D-09 3.87D-06. 3 vectors produced by pass 5 Test12= 5.51D-15 1.08D-09 XBig12= 4.25D-14 2.33D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 401 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 120.18 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 160.335 13.758 100.825 -4.365 1.164 99.371 237.997 25.606 146.317 -20.942 6.084 193.439 (Enter /mnt/data/applications/G09/g09/l716.exe) PT889S Tue Sep 5 08:38:49 2017 -18.79162 -18.74597 -10.01697 -9.95162 -9.92561 -9.91163 -9.90380 -9.90001 -9.89143 -9.88561 -9.87790 -9.87265 -0.99035 -0.91434 -0.74020 -0.72921 -0.69258 -0.64950 -0.61381 -0.60593 -0.57398 -0.52199 -0.48849 -0.48222 -0.45746 -0.41366 -0.40410 -0.39032 -0.38843 -0.38309 -0.37640 -0.36935 -0.36162 -0.34969 -0.34827 -0.33475 -0.32852 -0.32141 -0.31471 -0.31236 -0.28827 -0.28092 -0.27660 -0.26691 -0.24090 -0.23575 -0.21785 -0.07779 0.03315 0.06529 0.08232 0.09512 0.09741 0.10827 0.11090 0.12150 0.12732 0.13477 0.13995 0.14444 0.15052 0.15709 0.15814 0.15977 0.17209 0.17609 0.18269 0.18823 0.19103 0.19572 0.20958 0.21196 0.22307 0.22898 0.23952 0.24640 0.25026 0.26038 0.26967 0.27788 0.28923 0.29780 0.30169 0.30781 0.32516 0.33080 0.33555 0.34818 0.35454 0.36150 0.36847 0.38073 0.39217 0.41291 0.42462 0.44150 0.44391 0.45559 0.47042 0.47827 0.48856 0.50614 0.50850 0.53554 0.54678 0.58466 0.63727 0.64229 0.67376 0.74032 0.74337 0.80595 0.82609 0.85354 0.86757 0.87312 0.90660 0.91763 0.94357 0.95698 0.96763 0.98835 1.01900 1.04374 1.04783 1.05792 1.07512 1.09432 1.10702 1.10844 1.12105 1.13411 1.14249 1.17077 1.18826 1.24120 1.27396 1.29486 1.30534 1.33175 1.35682 1.43160 1.70281 1.78790 22.33063 22.47112 22.49543 22.56522 22.60486 22.63790 22.64449 22.65568 22.68319 22.70541 41.53871 41.57150 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O O 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 H H H -0.299307 -0.267825 -0.040515 -0.431422 0.048866 -0.707099 -0.695385 -0.725570 0.258655 -0.344808 -0.074678 -0.734308 0.190891 0.225728 0.190056 0.235960 0.212728 0.209819 0.214992 0.218618 0.203821 0.223595 0.222772 0.243200 0.213181 0.255966 0.252430 0.234099 0.231594 0.233947 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O C C C C C C C C C C -0.299307 -0.267825 0.150376 -0.015639 0.284826 -0.069560 -0.049351 -0.046417 0.258655 -0.088843 0.177752 -0.034667 0.00000 -1.58622502e-01 -1.95474710e-01 -6.61843662e-01 1.60334816e+02 1.37575190e+01 1.00824546e+02 -4.36459044e+00 1.16406562e+00 9.93712470e+01 -7.5093 -0.0010 -0.0006 -0.0002 5.3413 8.5419 26.6711 31.6496 48.8952 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.5062 31.6142 48.7855 88.7283 110.3342 126.0793 170.7958 198.8170 201.0101 204.8279 227.6880 244.9112 249.5426 258.4882 343.9758 354.9274 380.1177 406.4670 414.1218 467.1023 565.2953 658.5352 702.8757 775.3388 784.5518 841.7642 872.9658 890.8342 905.3329 919.2896 957.2495 971.5178 979.4163 989.0210 1009.6436 1050.7126 1052.7153 1096.4174 1119.0526 1130.3224 1153.3108 1163.9063 1193.9641 1243.2649 1282.9039 1290.3666 1296.3063 1321.8287 1330.5693 1339.8497 1371.2126 1380.7478 1387.6222 1392.4051 1400.3190 1448.2547 1457.1938 1462.6538 1464.1261 1465.3733 1474.7371 1477.5747 1482.2587 1487.8341 1608.0569 1669.4613 2959.8754 2968.4505 2969.2773 2975.0921 2982.1759 2987.3703 3027.1791 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