Gaussian 09 GINC-KIMIK2076 CBGUSER 000213452 EM64L-G09RevD.01 17-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 190.13389999999993 1 1 AuxInfo=1/0/N:6,7,15,13,14,11,12,4,8,5,10,9,3,1,2/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,11.3,12.3,13.4,15.1/rA:33OO1N4CCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s1s4;s2s5;s9;s10;s10;s11;s12;s13s14;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s1;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9116.inp" -scrdir="/scratch/" chk=000213452.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000213452 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 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 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 10 10 11 11 12 12 13 13 14 14 15 8 28 9 4 5 6 7 8 16 17 9 18 19 20 21 22 23 24 25 26 27 10 11 12 13 29 14 30 15 31 15 32 33 1.4234 0.987 1.2127 1.53 1.5245 1.5149 1.5118 1.5381 1.1143 1.1275 1.5476 1.1167 1.1185 1.1112 1.1058 1.1041 1.1015 1.1171 1.1115 1.1097 1.1094 1.4698 1.4089 1.41 1.3924 1.0886 1.3963 1.0962 1.4035 1.0924 1.397 1.0931 1.094 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 8 4 4 4 5 5 6 3 3 3 8 8 16 3 3 3 9 9 18 3 3 3 20 20 21 3 3 3 23 23 24 1 1 1 4 4 26 2 2 5 9 9 11 10 10 13 10 10 14 11 11 15 12 12 15 13 13 14 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 13 13 13 14 14 14 15 15 15 28 5 6 7 6 7 7 8 16 17 16 17 17 9 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 4 26 27 26 27 27 5 10 10 11 12 12 13 29 29 14 30 30 15 31 31 15 32 32 14 33 33 111.3444 109.5312 110.5809 110.3275 107.708 109.7702 108.8778 114.6751 109.5293 107.8554 109.1782 109.3603 105.8713 114.8152 109.8996 109.3417 108.4895 108.0719 105.8274 111.0647 111.9031 112.1119 106.1761 107.5172 107.771 112.2974 110.703 111.3397 108.0081 108.0621 106.1718 110.8288 103.7807 111.0588 113.0737 109.6036 108.3731 118.8064 124.3916 116.8019 123.8501 116.8162 119.3336 120.0548 121.1254 118.8198 120.3185 119.4916 120.1899 120.2807 120.1207 119.5986 119.9607 119.9155 120.1238 120.0517 119.8314 120.1169 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 28 28 28 5 5 5 6 6 6 7 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 3 16 16 16 17 17 17 3 3 18 18 19 19 2 2 5 5 9 9 12 12 9 9 11 11 10 10 29 29 10 10 30 30 11 11 31 31 12 12 32 32 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 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 8 8 8 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 4 26 27 8 16 17 8 16 17 8 16 17 9 18 19 9 18 19 9 18 19 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 1 26 27 1 26 27 1 26 27 2 10 2 10 2 10 11 12 11 12 13 29 13 29 14 30 14 30 15 31 15 31 15 32 15 32 14 33 14 33 13 33 13 33 -90.3597 147.9683 31.7233 -168.4492 -45.3193 69.4592 -49.8983 73.2316 -171.9899 70.6103 -166.2598 -51.4813 -59.3932 63.2195 178.9712 -179.7118 -57.0991 58.6526 61.8844 -175.5029 -59.7512 66.3268 -175.208 -53.9809 -174.0188 -55.5536 65.6735 -55.0432 63.4221 -175.3509 -178.6949 -57.8857 59.9742 60.5073 -178.6835 -60.8236 -57.1704 63.6388 -178.5013 -58.6011 57.4446 178.4697 178.0808 -65.8735 55.1516 62.6695 178.7152 -60.2597 2.9642 -177.0196 -120.4048 59.6114 125.2884 -54.6954 177.3339 -2.5415 -2.6833 177.4412 -179.9458 -0.0616 -0.0733 179.811 -179.9985 -0.0036 0.1201 -179.885 -0.0172 179.9757 -179.9041 0.0889 -0.0761 179.9419 179.9291 -0.0529 0.0622 -179.9574 -179.9308 0.0496 -0.0154 -179.9957 179.9666 -0.0137 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 183 198 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 33 33 33 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= 8001 NPrTT= 40272 LenC2= 7294 LenP2D= 24162. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 9.32D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 183 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00229 0.00246 0.00304 0.00326 0.00443 0.00744 0.01025 0.01507 0.01763 0.01976 0.02046 0.02073 0.02082 0.02107 0.02119 0.02129 0.02135 0.03413 0.03703 0.04073 0.04515 0.04966 0.05149 0.05378 0.05667 0.05825 0.05876 0.05965 0.06038 0.06136 0.06356 0.08801 0.09487 0.11339 0.12103 0.13236 0.13771 0.14298 0.15191 0.15543 0.15876 0.15949 0.15997 0.16000 0.16000 0.16007 0.16013 0.16108 0.16159 0.16416 0.17397 0.21995 0.22000 0.22878 0.23399 0.23595 0.24208 0.25187 0.26540 0.27375 0.28396 0.29538 0.30499 0.30918 0.31484 0.31731 0.31807 0.31954 0.32213 0.32445 0.32542 0.32645 0.33030 0.33195 0.33279 0.33529 0.34108 0.34350 0.34454 0.34545 0.34878 0.35025 0.40831 0.41547 0.42586 0.42742 0.44498 0.45398 0.45955 0.47020 0.47732 0.49017 0.86577 RFO step: Lambda=-2.28000709D-07. 1 2 3 0.00126716 0.00000226 0.00000000 0.00000196 0.00000015 0.00000015 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 2.76841 1.86845 2.39498 2.94724 2.90464 2.89054 2.91167 2.89227 2.08738 2.07631 2.93354 2.08785 2.08852 2.07716 2.08059 2.08106 2.08225 2.07555 2.07434 2.09512 2.09545 2.79945 2.69553 2.69483 2.66070 2.07110 2.65736 2.06857 2.67633 2.06813 2.67740 2.06785 2.06917 1.94003 1.92133 1.93253 1.92542 1.86970 1.92416 1.88975 2.01288 1.86527 1.84281 1.89623 1.94731 1.89466 2.01802 1.86916 1.86396 1.91690 1.90771 1.88319 1.89298 1.89476 1.91344 1.91451 1.93279 1.91483 1.88754 1.87392 1.89053 1.94575 1.93383 1.92992 1.89499 1.93242 1.95306 1.95573 1.84568 1.88091 2.09836 2.14494 2.03988 2.14621 2.05334 2.08363 2.09631 2.11930 2.06757 2.09890 2.07000 2.11428 2.09510 2.09537 2.09272 2.09387 2.09455 2.09477 2.09857 2.09100 2.09361 -2.82457 1.30469 -0.79402 -2.71301 -0.60331 1.41180 -0.64886 1.46084 -2.80723 1.44279 -2.73069 -0.71558 -1.00145 1.14113 -3.12820 -3.10390 -0.96131 1.05254 1.12668 -3.01392 -1.00006 1.15078 -3.05313 -0.96157 -3.03710 -0.95782 1.13374 -0.96212 1.11716 -3.07447 -3.09907 -0.99735 1.08721 1.05840 -3.12306 -1.03851 -0.98178 1.11994 -3.07869 -0.94105 1.19881 -3.03966 -3.03385 -0.89398 1.15073 1.16119 -2.98212 -0.93742 -0.02751 3.11801 -2.14461 1.00091 2.07567 -1.06199 -3.13755 0.00014 0.00000 3.13769 3.13877 -0.00128 0.00115 -3.13891 -3.14000 0.00082 -0.00217 3.13865 0.00047 -3.14101 3.14057 -0.00091 0.00156 -3.14121 -3.13924 0.00118 -0.00110 3.14106 3.14039 -0.00064 0.00008 3.14110 -3.14034 0.00069 -0.00016 -0.00005 0.00020 -0.00001 0.00005 -0.00002 0.00001 0.00006 -0.00001 -0.00005 0.00002 -0.00001 -0.00003 -0.00002 -0.00002 0.00000 -0.00002 -0.00002 -0.00001 0.00002 -0.00001 0.00006 0.00004 0.00002 0.00003 0.00002 0.00003 0.00000 0.00005 0.00000 0.00004 0.00000 0.00000 -0.00008 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00002 -0.00002 -0.00001 0.00000 0.00001 0.00002 0.00000 -0.00003 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00006 -0.00002 -0.00002 0.00004 0.00003 0.00002 -0.00002 0.00003 -0.00001 0.00000 0.00001 -0.00001 -0.00003 -0.00002 0.00001 0.00004 -0.00001 0.00000 0.00004 -0.00001 -0.00004 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00003 -0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00003 -0.00003 -0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00017 0.00010 0.00000 -0.00002 -0.00010 0.00005 0.00008 -0.00006 -0.00003 0.00000 0.00015 -0.00001 -0.00003 -0.00006 -0.00002 0.00000 0.00003 -0.00003 -0.00008 0.00000 0.00000 0.00013 0.00003 -0.00001 0.00002 0.00002 0.00005 0.00000 0.00005 0.00001 0.00003 0.00000 0.00000 -0.00055 -0.00012 0.00003 -0.00014 0.00007 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-0.00016 -0.00012 -0.00005 -0.00001 0.00015 0.00007 0.00011 0.00003 0.00000 0.00008 -0.00004 0.00004 2.76810 1.86836 2.39523 2.94725 2.90481 2.89048 2.91177 2.89248 2.08737 2.07616 2.93360 2.08780 2.08843 2.07711 2.08055 2.08105 2.08219 2.07547 2.07432 2.09521 2.09544 2.79962 2.69561 2.69488 2.66076 2.07115 2.65741 2.06857 2.67642 2.06814 2.67748 2.06786 2.06918 1.93960 1.92118 1.93245 1.92528 1.86983 1.92416 1.89000 2.01295 1.86504 1.84275 1.89613 1.94746 1.89483 2.01788 1.86915 1.86396 1.91679 1.90782 1.88336 1.89257 1.89468 1.91328 1.91480 1.93296 1.91500 1.88738 1.87399 1.89043 1.94586 1.93394 1.92988 1.89470 1.93256 1.95287 1.95602 1.84557 1.88106 2.09852 2.14489 2.03977 2.14629 2.05323 2.08365 2.09628 2.11934 2.06756 2.09890 2.07000 2.11428 2.09510 2.09534 2.09275 2.09385 2.09456 2.09477 2.09858 2.09104 2.09357 -2.83028 1.29872 -0.80014 -2.71321 -0.60376 1.41141 -0.64904 1.46041 -2.80761 1.44278 -2.73095 -0.71578 -1.00149 1.14085 -3.12828 -3.10384 -0.96149 1.05255 1.12636 -3.01448 -1.00043 1.15064 -3.05320 -0.96158 -3.03739 -0.95804 1.13358 -0.96220 1.11715 -3.07441 -3.09893 -0.99713 1.08736 1.05883 -3.12256 -1.03806 -0.98166 1.12014 -3.07855 -0.94124 1.19880 -3.03941 -3.03370 -0.89366 1.15131 1.16110 -2.98204 -0.93708 -0.02865 3.11697 -2.14556 1.00006 2.07452 -1.06305 -3.13813 -0.00028 -0.00068 3.13717 3.13890 -0.00139 0.00112 -3.13917 -3.13998 0.00073 -0.00199 3.13872 0.00034 -3.14111 3.14067 -0.00078 0.00140 -3.14133 -3.13929 0.00117 -0.00095 3.14113 3.14050 -0.00061 0.00007 3.14118 -3.14038 0.00073 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000205 0.000027 0.007424 0.001267 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.012848e-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 R30 R31 R32 R33 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 10 10 11 11 12 12 13 13 14 14 15 8 28 9 4 5 6 7 8 16 17 9 18 19 20 21 22 23 24 25 26 27 10 11 12 13 29 14 30 15 31 15 32 33 1.465 0.9887 1.2674 1.5596 1.5371 1.5296 1.5408 1.5305 1.1046 1.0987 1.5524 1.1048 1.1052 1.0992 1.101 1.1012 1.1019 1.0983 1.0977 1.1087 1.1089 1.4814 1.4264 1.426 1.408 1.096 1.4062 1.0946 1.4163 1.0944 1.4168 1.0943 1.095 -DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 8 4 4 4 5 5 6 3 3 3 8 8 16 3 3 3 9 9 18 3 3 3 20 20 21 3 3 3 23 23 24 1 1 1 4 4 26 2 2 5 9 9 11 10 10 13 10 10 14 11 11 15 12 12 15 13 13 14 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 13 13 13 14 14 14 15 15 15 28 5 6 7 6 7 7 8 16 17 16 17 17 9 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 4 26 27 26 27 27 5 10 10 11 12 12 13 29 29 14 30 30 15 31 31 15 32 32 14 33 33 111.1554 110.0843 110.7256 110.3183 107.126 110.246 108.2747 115.3294 106.8721 105.5854 108.6463 111.5728 108.5562 115.6238 107.0947 106.797 109.8304 109.3036 107.8987 108.4598 108.562 109.6322 109.6932 110.7406 109.7116 108.148 107.3677 108.3195 111.4833 110.8003 110.5761 108.5749 110.7193 111.9021 112.0552 105.7498 107.7684 120.227 122.896 116.8767 122.9687 117.6479 119.383 120.1098 121.4269 118.4633 120.258 118.6024 121.1396 120.0402 120.0557 119.9041 119.9697 120.0086 120.0217 120.2392 119.8057 119.9551 -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 = -0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 28 28 28 5 5 5 6 6 6 7 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 3 16 16 16 17 17 17 3 3 18 18 19 19 2 2 5 5 9 9 12 12 9 9 11 11 10 10 29 29 10 10 30 30 11 11 31 31 12 12 32 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 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 8 8 8 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 4 26 27 8 16 17 8 16 17 8 16 17 9 18 19 9 18 19 9 18 19 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 1 26 27 1 26 27 1 26 27 2 10 2 10 2 10 11 12 11 12 13 29 13 29 14 30 14 30 15 31 15 31 15 32 15 32 14 33 14 33 13 33 13 -161.8361 74.7531 -45.4937 -155.4441 -34.5671 80.8903 -37.1769 83.7002 -160.8424 82.6657 -156.4572 -40.9998 -57.3788 65.3821 -179.2325 -177.8401 -55.0792 60.3062 64.5542 -172.6849 -57.2995 65.9347 -174.9314 -55.0941 -174.013 -54.879 64.9583 -55.1251 64.0088 -176.1539 -177.5634 -57.1438 62.2923 60.642 -178.9384 -59.5023 -56.2518 64.1678 -176.3961 -53.9185 68.6869 -174.1599 -173.8266 -51.2212 65.9319 66.5314 -170.8631 -53.71 -1.5763 178.6487 -122.877 57.348 118.9273 -60.8477 -179.7683 0.008 0.0002 179.7765 179.8383 -0.0736 0.0657 -179.8462 -179.9089 0.0468 -0.1243 179.8315 0.027 -179.9668 179.9416 -0.0523 0.0895 -179.978 -179.8651 0.0674 -0.0628 179.9696 179.931 -0.0365 0.0044 179.9719 -179.9282 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 190.13389999999993 AuxInfo=1/0/N:6,7,15,13,14,11,12,4,8,5,10,9,3,1,2/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,11.3,12.3,13.4,15.1/rA:33OO1N4CCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s1s4;s2s5;s9;s10;s10;s11;s12;s13s14;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s1;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.461912 0.000000 2.995674 2.790969 0.000000 2.439017 2.826351 1.530033 0.000000 4.447856 2.382080 1.524487 2.494930 0.000000 3.417260 4.277355 1.514882 2.503085 2.454346 0.000000 2.836143 2.917212 1.511817 2.496735 2.483708 2.462208 0.000000 1.423363 4.178804 2.582993 1.538143 3.891666 2.954070 3.150136 0.000000 4.987365 1.212735 2.588298 3.033450 1.547554 3.879651 3.053650 4.532490 0.000000 6.455583 2.375852 3.922322 4.413803 2.570308 5.023884 4.389790 5.940923 1.469796 0.000000 7.301523 3.653965 4.478980 5.167391 2.960552 5.232874 5.128283 6.680394 2.540164 1.408940 0.000000 7.237075 2.803217 5.039910 5.325522 3.850355 6.284334 5.294565 6.812010 2.453232 1.410022 2.433055 0.000000 8.670459 4.801963 5.870441 6.517203 4.352780 6.592938 6.462345 8.040368 3.800094 2.426756 1.392447 2.797180 0.000000 8.621308 4.198985 6.312576 6.648109 5.004031 7.457115 6.599487 8.154721 3.748722 2.434282 2.805229 1.396341 2.425936 0.000000 9.259657 5.022754 6.662731 7.159902 5.206754 7.590607 7.101224 8.696922 4.273645 2.805798 2.424799 2.418609 1.403516 1.396982 0.000000 3.389099 3.196559 2.173165 1.114335 2.619924 2.860840 3.449512 2.175719 3.170038 4.336942 4.932495 5.289717 6.223554 6.514638 6.915766 0.000000 2.729250 2.102651 2.161055 1.127503 2.797174 3.460794 2.651597 2.187919 2.722943 4.106336 5.117060 4.758498 6.400717 6.124106 6.831645 1.788912 0.000000 4.975740 3.093588 2.174819 2.766749 1.116657 2.670907 3.455682 4.129820 2.176674 2.830769 2.875424 4.163115 4.203977 5.173094 5.190748 2.427778 3.244860 0.000000 5.108353 3.116148 2.169019 3.468067 1.118517 2.676032 2.723138 4.729011 2.172540 2.789088 2.836433 4.108144 4.152149 5.108075 5.126904 3.671115 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1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 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|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.13226 0.85959 0.94051 0.89245 1.30665 1.16941 0.99488 0.51128 0.41089 0.21785 1.13242 0.85922 0.96851 0.86013 1.30752 1.03566 1.07135 0.39776 0.30085 0.26751 1.15943 0.83084 0.82921 0.77651 0.98811 1.00513 1.00957 0.16886 0.16427 0.14418 1.17434 0.81410 0.73228 0.64136 0.92719 0.70920 0.98486 0.05788 0.03071 0.26000 1.17432 0.81400 0.72803 0.70270 0.73137 0.96023 0.94373 0.02224 0.22400 0.17076 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0.48053 0.14112 0.52281 0.23827 0.50905 0.20880 0.51389 0.23214 0.51304 0.22717 0.51262 0.22595 -4.9137 0.6155 -3.0071 5.7936 -38.6958 -77.0560 -77.1044 5.9748 2.1365 -6.1298 25.5896 -12.7706 -12.8190 5.9748 2.1365 -6.1298 88.7005 11.5573 18.1453 -30.8563 -26.4831 -1.6991 -8.4532 7.6320 6.6506 -3.5799 -3953.9878 -460.6874 -491.0218 26.6744 39.1638 -77.6485 81.8051 13.5035 69.8512 -734.0027 -732.4900 -147.5753 -90.7642 -4.0911 -18.6073 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 190.13389999999993 AuxInfo=1/0/N:6,7,15,13,14,11,12,4,8,5,10,9,3,1,2/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,11.3,12.3,13.4,15.1/rA:33OO1N4CCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s1s4;s2s5;s9;s10;s10;s11;s12;s13s14;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s1;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.801886 0.000000 2.951090 2.870088 0.000000 2.432515 2.912282 1.559610 0.000000 4.454830 2.448870 1.537067 2.537988 0.000000 3.144717 4.368314 1.529606 2.541763 2.467174 0.000000 2.977140 3.014653 1.540787 2.544649 2.525015 2.488327 0.000000 1.464979 4.358316 2.611000 1.530523 3.892353 2.898382 3.324227 0.000000 5.171059 1.267369 2.614610 3.069791 1.552365 3.905705 3.134724 4.593558 0.000000 6.629514 2.416642 3.957512 4.439269 2.585271 5.050329 4.502459 5.962049 1.481403 0.000000 7.366120 3.713510 4.498536 5.189572 2.965370 5.230164 5.219489 6.640026 2.555192 1.426410 0.000000 7.527096 2.838455 5.102187 5.361950 3.886498 6.338738 5.451634 6.882039 2.487719 1.426041 2.462581 0.000000 8.763169 4.872408 5.906374 6.546896 4.373260 6.600031 6.582521 8.001537 3.833119 2.456029 1.407980 2.832525 0.000000 8.897236 4.244382 6.376043 6.682742 5.041251 7.505936 6.766805 8.201563 3.788024 2.456006 2.834628 1.406213 2.456463 0.000000 9.447534 5.085047 6.715220 7.192313 5.237411 7.618959 7.253255 8.695930 4.312872 2.832550 2.446356 2.444448 1.416253 1.416818 0.000000 3.381992 3.085868 2.156967 1.104594 2.546925 2.948880 3.440761 2.154921 3.004633 4.144459 4.773871 5.078818 6.060369 6.301469 6.722102 0.000000 2.758237 2.287177 2.135508 1.098734 2.897801 3.430542 2.571170 2.187769 2.887075 4.289679 5.296608 4.966056 6.605066 6.342472 7.051367 1.788798 0.000000 4.848506 3.177293 2.140475 2.778418 1.104840 2.613664 3.459683 4.009677 2.189559 2.843947 2.877060 4.191088 4.215190 5.198504 5.208753 2.371943 3.369125 0.000000 5.043163 3.150226 2.136787 3.476504 1.105199 2.654366 2.695728 4.700728 2.183029 2.861108 2.918693 4.197689 4.255862 5.214194 5.238260 3.600862 3.832094 1.786811 0.000000 2.464076 4.977613 2.147707 2.806663 3.423641 1.099185 2.656423 2.610942 4.737592 5.995249 6.283137 7.216821 7.665904 8.445198 8.642213 3.439005 3.648805 3.651195 3.626293 0.000000 4.041619 4.750652 2.150373 3.487820 2.631461 1.101003 2.734308 3.972831 4.120915 5.091842 5.078117 6.433117 6.389339 7.508111 7.490594 3.862481 4.254890 2.867554 2.340284 1.798903 0.000000 3.659817 4.769036 2.164334 2.735339 2.734361 1.101247 3.452855 3.010459 4.180779 5.174920 5.198093 6.496958 6.511178 7.585001 7.592296 2.743900 3.773918 2.409989 3.075432 1.810608 1.800793 0.000000 3.841592 3.634069 2.155405 3.489807 2.744445 2.665143 1.101878 4.252913 3.493064 4.654545 5.163865 5.674686 6.472947 6.885783 7.230316 4.266747 3.618278 3.700171 2.448508 2.922599 2.444862 3.698315 0.000000 2.181957 3.823978 2.142586 2.717246 3.458901 2.719571 1.098334 2.968934 4.111517 5.531278 6.269540 6.438186 7.646696 7.784258 8.314235 3.768325 2.772658 4.261446 3.695050 2.423725 3.131021 3.700155 1.818494 0.000000 3.510683 2.277569 2.154571 2.774852 2.735978 3.436862 1.097696 3.767606 2.747961 4.101054 5.061157 4.812579 6.359206 6.162946 6.828807 3.608737 2.360335 3.759989 3.025847 3.681009 3.706816 4.285502 1.810555 1.805192 0.000000 2.127114 5.109052 2.970429 2.201373 4.152993 2.712353 3.928354 1.108689 5.107653 6.376511 6.842797 7.424231 8.186885 8.676122 9.014029 2.468629 3.114395 4.031494 4.884826 2.395620 3.793378 2.507881 4.688997 3.614961 4.555889 0.000000 2.141883 4.673548 3.516131 2.119768 4.636504 3.965836 4.185321 1.108864 5.077487 6.395374 7.177388 7.156439 8.484978 8.465771 9.059889 2.469036 2.426851 4.689641 5.554779 3.713794 5.047375 3.957409 5.193546 3.824290 4.414860 1.791400 0.000000 0.988741 5.692207 3.929247 3.290964 5.428642 3.983998 3.912892 2.041884 6.123749 7.581413 8.329952 8.441804 9.723235 9.817572 10.394955 4.147999 3.563297 5.767767 6.020528 3.172153 4.873507 4.408220 4.737859 3.018073 4.407973 2.514905 2.361344 0.000000 7.022943 4.082865 4.107769 4.965577 2.611453 4.546123 4.964170 6.306514 2.820841 2.205918 1.095979 3.466924 2.157420 3.930346 3.429272 4.559476 5.286674 2.335166 2.392039 5.633816 4.294505 4.440417 4.814508 5.975218 5.040822 6.359579 6.956807 7.980574 0.000000 7.268245 2.484659 5.163429 5.230053 4.202723 6.547122 5.338553 6.701844 2.660783 2.174035 3.446687 1.094641 3.926967 2.183504 3.444814 5.064869 4.628070 4.647620 4.640613 7.310675 6.752292 6.792319 5.699771 6.234366 4.534970 7.381217 6.869411 8.135426 4.365542 0.000000 9.433644 5.842920 6.533738 7.259520 5.004108 7.019319 7.278101 8.652939 4.724207 3.448980 2.173394 3.926910 1.094409 3.446521 2.179213 6.732944 7.438393 4.712855 4.760626 8.109754 6.708781 6.846378 7.073013 8.333500 7.175181 8.720498 9.188756 10.390812 2.478498 5.021375 0.000000 9.651730 4.897929 7.272075 7.474048 6.013387 8.477774 7.569980 8.976927 4.658166 3.448104 3.928875 2.171175 3.447095 1.094259 2.180861 7.112715 7.020677 6.211769 6.222347 9.379259 8.515511 8.581997 7.731155 8.554525 6.863854 9.519794 9.155881 10.545130 5.024535 2.519574 4.348903 0.000000 10.538880 6.156256 7.795428 8.270832 6.304542 8.655712 8.331262 9.767680 5.407733 3.927507 3.436356 3.435549 2.178606 2.180723 1.094958 7.766072 8.132093 6.227927 6.259212 9.693211 8.489298 8.594454 8.271011 9.397936 7.903174 10.061751 10.114333 11.484999 4.326548 4.351267 2.506130 2.511042 0.000000 1.6198374 0.2556883 0.2400251 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= 181 181 181 181 181 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 8001 NPrTT= 40272 LenC2= 7256 LenP2D= 24008. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 1.01D-03 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 181 181 181 181 181 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -671.855953408550 -671.861924307215 -0.005970898665 -672.071334909758 -0.209410602544 -672.065018304351 0.006316605408 -672.119885248252 -0.054866943901 -672.126580599037 -0.006695350785 -672.126963075037 -0.000382476000 -672.127048288243 -0.000085213205 -672.127053467024 -0.000005178782 -672.127008366682 0.000045100342 -672.127008515449 -0.000000148767 -672.127008602646 -0.000000087197 -672.127008643985 -0.000000041339 -672.127008659520 -0.000000015535 -672.127008660237 -0.000000000718 -672.127008660257 -0.000000000019 -672.127008660273 -0.000000000016 -672.127008660 17 6.692649941650e+02 -3.565624198283e+03 1.216248535605e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626280. IVT= 124636 IEndB= 124636 NGot= 402653184 MDV= 251296413 LenX= 251296413 LenY= 251261376 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.93318950e+00 2.42175681e-01 -1.18308978e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.015839001 0.004107997 0.025370280 -0.020388819 -0.046294004 0.061496436 0.004284647 0.003883273 -0.003901667 0.002125173 -0.032127463 0.003761328 0.014906610 0.011523940 -0.014123918 -0.017714796 0.011168911 -0.010778973 -0.011639269 0.007889015 0.033904232 -0.000241207 0.000662532 -0.018252926 0.015705752 0.039430098 -0.052092225 -0.002351547 -0.002993022 0.003719339 -0.006883279 0.004276987 -0.005329763 -0.000044219 -0.007650236 0.010477990 0.006811468 0.006843098 -0.009817056 0.004366379 -0.007962885 0.011175550 0.012680271 0.003465426 -0.004955188 -0.001019715 0.007768715 0.001375082 -0.006289456 0.011714437 -0.011206963 -0.006440180 0.000636316 0.005786900 -0.007117083 -0.006575209 0.001347789 0.008007035 -0.002332428 0.002754513 0.004755267 -0.004001271 0.004572916 0.003861837 -0.003751008 0.003215149 0.004047068 0.000567205 -0.007917832 0.010010251 -0.000655166 -0.010020558 -0.001642384 0.001341394 -0.010526937 0.005073376 -0.006838088 -0.001793851 0.004888268 0.001020305 -0.004706975 -0.001804755 0.000790201 0.002167117 -0.002353499 0.002644632 -0.003741692 -0.000947776 0.000865728 -0.001131188 0.000215734 0.000819574 -0.001232640 0.000463399 -0.000361592 0.000568578 0.000514450 0.000122588 -0.000162845 0.061496436 0.013414239 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -672.144047613834 -672.144081588486 -0.000033974652 -672.144080839084 0.000000749402 -672.144082002571 -0.000001163488 -672.144082080683 -0.000000078111 -672.144082117160 -0.000000036477 -672.144082117814 -0.000000000654 -672.144082117871 -0.000000000058 -672.144082117913 -0.000000000042 -672.144082118 9 6.687518867408e+02 -3.543834024271e+03 1.205848987650e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626280. IVT= 124636 IEndB= 124636 NGot= 402653184 MDV= 251296413 LenX= 251296413 LenY= 251261376 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.905257 -18.894775 -14.276847 -10.135058 -10.110336 -10.098973 -10.094998 -10.090671 -10.069066 -10.045282 -10.039076 -10.028746 -10.028138 -10.026294 -10.022422 -1.097178 -1.077199 -1.062222 -0.902994 -0.858831 -0.843889 -0.818241 -0.807657 -0.797366 -0.758510 -0.710673 -0.688794 -0.666294 -0.640974 -0.619432 -0.615479 -0.611910 -0.590494 -0.574366 -0.564840 -0.549549 -0.539367 -0.527600 -0.514449 -0.511557 -0.508727 -0.499448 -0.497683 -0.496940 -0.494040 -0.486402 -0.485183 -0.471179 -0.436994 -0.431390 -0.423520 -0.418914 -0.367499 -0.352907 -0.347629 -0.346838 -0.228786 -0.157073 -0.133471 -0.128474 -0.098424 -0.085587 -0.074738 -0.070610 -0.062117 -0.039837 -0.024737 -0.017050 -0.013761 -0.010387 -0.002568 0.001709 0.005855 0.009874 0.020195 0.025520 0.033799 0.038519 0.041195 0.052494 0.058203 0.065402 0.067365 0.073079 0.078123 0.092069 0.107987 0.112624 0.133280 0.137961 0.149253 0.154349 0.161195 0.166783 0.172307 0.174432 0.177636 0.183030 0.199914 0.206873 0.211635 0.213988 0.221022 0.231018 0.234209 0.251532 0.260455 0.266381 0.271869 0.274780 0.289036 0.292365 0.297919 0.306469 0.312527 0.332571 0.335622 0.350199 0.363194 0.371982 0.394983 0.418650 0.458162 0.468249 0.485777 0.499631 0.503690 0.515942 0.547091 0.552130 0.558548 0.579636 0.619511 0.626864 0.671416 0.671919 0.705813 0.713786 0.736003 0.776328 0.790991 0.795533 0.805622 0.824582 0.833055 0.856932 0.861202 0.880129 0.901000 0.913968 0.930925 0.942809 0.969630 0.974716 1.013963 1.021520 1.043831 1.052218 1.059916 1.072203 1.080232 1.107504 1.137224 1.159600 1.206390 1.216280 1.239940 1.372389 1.447645 1.524762 1.560134 22.191967 22.339030 22.374244 22.397570 22.430438 22.437305 22.457129 22.475886 22.481916 22.560751 22.577742 22.653713 31.318107 41.328498 41.416073 29.119113 29.116630 22.050339 15.955350 15.955247 15.959325 15.956634 15.955654 15.955257 15.953247 15.954441 15.955786 15.954315 15.955241 15.955388 2.408383 2.349354 2.202552 1.520233 1.532377 1.535777 1.428907 1.594070 1.625139 1.581099 1.621468 1.540853 1.462733 1.434192 1.298690 1.380085 1.207540 1.314784 1.427057 1.075336 1.160818 1.396345 1.575113 1.231259 1.454873 1.229373 1.431914 1.270714 1.389800 1.221993 1.369117 1.713235 1.364767 1.284663 1.451423 2.087509 1.418969 2.195337 1.298723 1.191199 2.346203 1.797192 1.395195 1.803576 1.643696 1.674331 1.666485 1.691299 1.731377 1.583923 1.450459 1.206284 1.314009 1.659212 1.257554 1.376316 1.352672 1.239612 1.468771 1.416968 1.350896 1.414768 1.239870 1.354687 1.512079 1.394494 1.651930 1.542646 1.691493 1.469194 1.195754 1.281841 1.466268 1.475811 1.285502 1.564698 1.601724 1.580915 1.451003 1.422341 1.563094 1.834782 1.679053 1.781762 1.793450 1.880635 1.386409 1.476297 1.844291 1.471490 1.550128 1.885433 1.679383 1.468376 1.465954 1.767192 1.737952 1.839801 1.917920 1.929803 1.876745 1.563656 2.299534 1.896724 1.564853 2.157525 1.990197 2.430447 2.158925 2.214645 2.097174 3.151678 2.412406 2.223148 2.409963 2.336859 2.498472 2.768328 2.616715 2.255979 2.405450 2.799868 2.700773 3.058221 3.010214 2.943118 2.922244 2.992711 3.056229 2.959330 2.896784 2.994612 2.770284 2.693153 2.870967 3.044143 2.758352 2.645964 2.783743 2.652088 2.629013 2.669331 2.666680 2.736413 2.910011 2.701770 2.627997 2.717605 2.725099 2.799932 3.134022 2.936828 2.926002 4.366519 4.461577 5.124754 57.409362 57.400133 57.412017 57.391379 57.401684 57.397939 57.398411 57.391240 57.397762 57.395918 57.394832 57.380028 80.067713 105.853355 105.843976 6.687518867408D+02 PT4495.100S 2017-11-17T02:15:28.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 O O N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.435766 -0.200944 -0.076101 -0.331924 -0.471364 -0.608510 -0.637418 -0.394767 0.161920 0.296414 -0.339620 -0.339469 -0.240078 -0.220130 -0.204674 0.256610 0.318392 0.284639 0.287789 0.299028 0.270632 0.270777 0.250707 0.327795 0.307408 0.244933 0.249103 0.378347 0.238917 0.282157 0.253976 0.259789 0.261432 1.00000 -10.09897 -10.09500 -10.09067 -10.06907 -10.04528 -10.03908 -10.02875 -10.02814 -10.02629 -10.02242 -1.09718 -1.07720 -1.06222 -0.90299 -0.85883 -0.84389 -0.81824 -0.80766 -0.79737 -0.75851 -0.71067 -0.68879 -0.66629 -0.64097 -0.61943 -0.61548 -0.61191 -0.59049 -0.57437 -0.56484 -0.54955 -0.53937 -0.52760 -0.51445 -0.51156 -0.50873 -0.49945 -0.49768 -0.49694 -0.49404 -0.48640 -0.48518 -0.47118 -0.43699 -0.43139 -0.42352 -0.41891 -0.36750 -0.35291 -0.34763 -0.34684 -0.22879 -0.15707 -0.13347 -0.12847 -0.09842 -0.08559 -0.07474 -0.07061 -0.06212 -0.03984 -0.02474 -0.01705 -0.01376 -0.01039 -0.00257 0.00171 0.00586 0.00987 0.02019 0.02552 0.03380 0.03852 0.04120 0.05249 0.05820 0.06540 0.06736 0.07308 0.07812 0.09207 0.10799 0.11262 0.13328 0.13796 0.14925 0.15435 0.16119 0.16678 0.17231 0.17443 0.17764 0.18303 0.19991 0.20687 0.21163 0.21399 0.22102 0.23102 0.23421 0.25153 0.26045 0.26638 0.27187 0.27478 0.28904 0.29237 0.29792 0.30647 0.31253 0.33257 0.33562 0.35020 0.36319 0.37198 0.39498 0.41865 0.45816 0.46825 0.48578 0.49963 0.50369 0.51594 0.54709 0.55213 0.55855 0.57964 0.61951 0.62686 0.67142 0.67192 0.70581 0.71379 0.73600 0.77633 0.79099 0.79553 0.80562 0.82458 0.83306 0.85693 0.86120 0.88013 0.90100 0.91397 0.93092 0.94281 0.96963 0.97472 1.01396 1.02152 1.04383 1.05222 1.05992 1.07220 1.08023 1.10750 1.13722 1.15960 1.20639 1.21628 1.23994 1.37239 1.44764 1.52476 1.56013 22.19197 22.33903 22.37424 22.39757 22.43044 22.43731 22.45713 22.47589 22.48192 22.56075 22.57774 22.65371 31.31811 41.32850 41.41607 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 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5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 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 31 H 1S 2S 32 H 1S 2S 33 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 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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|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.13231 0.85959 0.93841 0.91526 1.03779 1.20806 1.20421 0.28289 0.46592 0.43991 1.13254 0.85914 0.97328 0.88544 1.31261 1.01458 1.04008 0.42279 0.31927 0.26733 1.15950 0.83079 0.82934 0.79164 0.97662 0.99395 1.00184 0.17810 0.19096 0.16325 1.17437 0.81408 0.73914 0.63251 0.92067 0.69663 1.00139 0.04647 0.04257 0.23739 1.17434 0.81399 0.73123 0.69811 0.73205 0.95999 0.93977 0.02355 0.21944 0.16484 1.17429 0.81419 0.73786 0.72013 0.91898 0.90654 0.84714 0.16916 0.16618 0.12421 1.17430 0.81415 0.73784 0.73867 1.00642 0.92229 0.74230 0.22104 0.16286 0.07192 1.17438 0.81424 0.73970 0.65381 0.81843 0.91456 0.86175 0.08048 0.16879 0.12552 1.17462 0.81371 0.78909 0.36508 0.93288 0.73810 0.79380 0.02029 0.13097 0.09570 1.17433 0.81386 0.74841 0.47906 0.88577 0.84738 0.88480 -0.10569 0.07360 -0.09467 1.17439 0.81398 0.75309 0.57812 0.93837 0.80695 0.86268 0.06270 0.20014 0.13911 1.17442 0.81398 0.75796 0.56686 0.92371 0.79561 0.87752 0.04192 0.19074 0.18547 1.17441 0.81409 0.75605 0.54126 0.91099 0.81336 0.88199 -0.00941 0.18835 0.16432 1.17442 0.81412 0.75789 0.54237 0.93081 0.80597 0.86798 0.04674 0.17252 0.10418 1.17447 0.81409 0.76465 0.54474 0.95719 0.77753 0.84680 0.14089 0.13034 0.05124 0.51065 0.23548 0.50361 0.17281 0.50688 0.21238 0.50584 0.20853 0.50396 0.18974 0.50835 0.23409 0.50900 0.23249 0.50971 0.25283 0.49981 0.17886 0.50332 0.19061 0.51415 0.26453 0.50858 0.24129 0.47691 0.12968 0.51931 0.24733 0.50864 0.20590 0.51264 0.23486 0.51202 0.22934 0.51199 0.22859 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 O O N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.484341 -0.227070 -0.115995 -0.305210 -0.457288 -0.578696 -0.591791 -0.351674 0.145769 0.293140 -0.329537 -0.328195 -0.235407 -0.217017 -0.201935 0.253872 0.323573 0.280734 0.285630 0.306300 0.257563 0.258504 0.237458 0.321330 0.306066 0.221312 0.250122 0.393412 0.233357 0.285462 0.252497 0.258638 0.259417 1.00000 -2.54772305e+00 2.94626130e-01 -1.51321591e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.4757 0.7489 -3.8462 7.5689 -20.1192 -78.1445 -81.8722 6.7986 3.2332 -2.7855 39.9261 -18.0992 -21.8269 6.7986 3.2332 -2.7855 -54.4436 12.6918 8.0311 -29.0580 -47.5947 -9.6898 5.8105 13.6982 2.0029 -17.0000 -2995.1640 -470.9139 -509.3375 166.6638 3.7209 -79.7936 77.4852 58.7134 70.6983 -761.9853 -814.5177 -160.5205 -50.3218 21.7527 -35.2568 0 -672.1440821 6.284E-9 4.144E-5 29.6840844,-13.4563009,-16.2277835,5.0545618,2.4038365,-2.0709824 C01 [X(C12H18N1O2)] -2.1222137 0.4374565 -1.4234209 @ 0.000076004 -0.000072232 -0.000044174 -0.000045862 -0.000115363 0.000164166 -0.000056019 0.000060547 -0.000038026 0.000052506 -0.000046430 0.000108429 0.000076689 0.000052386 -0.000066608 -0.000036429 0.000044074 -0.000053932 -0.000018542 -0.000035732 0.000044887 -0.000147075 0.000036297 0.000040285 -0.000024297 0.000087277 -0.000079218 0.000040390 0.000017140 -0.000024162 -0.000007393 0.000021843 -0.000007800 -0.000022837 -0.000021741 0.000015590 0.000001516 0.000020760 -0.000029317 0.000016067 -0.000012914 0.000030963 0.000035692 0.000014255 -0.000005481 -0.000000071 0.000031355 -0.000007659 0.000005722 0.000017886 -0.000048049 0.000005419 -0.000006230 0.000014322 -0.000020460 -0.000026662 0.000005604 0.000025436 -0.000035166 0.000028518 0.000013659 -0.000022541 0.000012071 0.000012425 -0.000011937 0.000011911 -0.000008032 -0.000028915 -0.000010629 0.000018766 0.000000050 0.000013764 -0.000006962 -0.000003186 -0.000009971 -0.000039886 0.000004006 -0.000013097 0.000016926 0.000003437 0.000014130 0.000045415 0.000000084 -0.000058670 -0.000013100 0.000007257 -0.000015946 0.000003000 0.000000227 -0.000000681 -0.000004847 0.000009906 0.000000957 0.000003030 0.000005034 0.000002187 0.000003148 0.000005226 0.000005637 190.13389999999993 AuxInfo=1/0/N:6,7,15,13,14,11,12,4,8,5,10,9,3,1,2/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,11.3,12.3,13.4,15.1/rA:33OO1N4CCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s1s4;s2s5;s9;s10;s10;s11;s12;s13s14;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s1;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000213452 EM64L-G09RevD.01 17-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C12H18NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 190.13389999999993 1 1 AuxInfo=1/0/N:6,7,15,13,14,11,12,4,8,5,10,9,3,1,2/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,11.3,12.3,13.4,15.1/rA:33OO1N4CCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s1s4;s2s5;s9;s10;s10;s11;s12;s13s14;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s1;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15701.inp" -scrdir="/scratch/" chk=000213452-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000213452 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 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 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| 0.000261 0.000077 0.045963 0.018073 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.784057e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 997.0891158379 186 432 186 56 56 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 190.13389999999993 AuxInfo=1/0/N:6,7,15,13,14,11,12,4,8,5,10,9,3,1,2/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,11.3,12.3,13.4,15.1/rA:33OO1N4CCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s1s4;s2s5;s9;s10;s10;s11;s12;s13s14;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s1;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.801886 0.000000 2.951090 2.870088 0.000000 2.432515 2.912282 1.559609 0.000000 4.454830 2.448870 1.537067 2.537988 0.000000 3.144717 4.368314 1.529605 2.541763 2.467174 0.000000 2.977140 3.014653 1.540787 2.544649 2.525015 2.488327 0.000000 1.464979 4.358317 2.611001 1.530523 3.892354 2.898382 3.324227 0.000000 5.171059 1.267368 2.614611 3.069791 1.552365 3.905705 3.134723 4.593559 0.000000 6.629514 2.416642 3.957512 4.439268 2.585271 5.050328 4.502458 5.962049 1.481403 0.000000 7.366120 3.713510 4.498536 5.189572 2.965370 5.230164 5.219488 6.640027 2.555191 1.426410 0.000000 7.527097 2.838455 5.102188 5.361950 3.886498 6.338738 5.451634 6.882040 2.487719 1.426042 2.462581 0.000000 8.763168 4.872408 5.906374 6.546895 4.373259 6.600031 6.582520 8.001537 3.833119 2.456028 1.407980 2.832525 0.000000 8.897236 4.244381 6.376043 6.682742 5.041251 7.505935 6.766804 8.201563 3.788023 2.456006 2.834628 1.406212 2.456463 0.000000 9.447533 5.085046 6.715220 7.192312 5.237410 7.618958 7.253254 8.695930 4.312871 2.832550 2.446356 2.444447 1.416253 1.416818 0.000000 3.381992 3.085869 2.156967 1.104594 2.546925 2.948879 3.440760 2.154921 3.004634 4.144458 4.773871 5.078818 6.060369 6.301468 6.722101 0.000000 2.758237 2.287177 2.135508 1.098734 2.897801 3.430541 2.571169 2.187769 2.887075 4.289679 5.296607 4.966057 6.605065 6.342472 7.051367 1.788798 0.000000 4.848506 3.177293 2.140475 2.778417 1.104840 2.613663 3.459683 4.009677 2.189560 2.843947 2.877060 4.191089 4.215190 5.198504 5.208753 2.371943 3.369125 0.000000 5.043163 3.150226 2.136787 3.476503 1.105199 2.654365 2.695727 4.700729 2.183030 2.861108 2.918693 4.197690 4.255862 5.214194 5.238260 3.600862 3.832093 1.786811 0.000000 2.464076 4.977613 2.147707 2.806663 3.423642 1.099185 2.656423 2.610942 4.737593 5.995249 6.283137 7.216821 7.665904 8.445198 8.642212 3.439004 3.648805 3.651194 3.626293 0.000000 4.041619 4.750652 2.150373 3.487819 2.631461 1.101003 2.734308 3.972831 4.120916 5.091842 5.078117 6.433117 6.389339 7.508111 7.490594 3.862480 4.254890 2.867554 2.340283 1.798903 0.000000 3.659816 4.769037 2.164334 2.735338 2.734361 1.101247 3.452854 3.010459 4.180780 5.174919 5.198093 6.496958 6.511178 7.585001 7.592296 2.743899 3.773917 2.409989 3.075433 1.810607 1.800793 0.000000 3.841592 3.634069 2.155405 3.489807 2.744446 2.665143 1.101878 4.252913 3.493064 4.654545 5.163865 5.674686 6.472947 6.885783 7.230316 4.266746 3.618278 3.700171 2.448508 2.922599 2.444862 3.698315 0.000000 2.181957 3.823978 2.142586 2.717247 3.458902 2.719570 1.098334 2.968934 4.111517 5.531278 6.269540 6.438187 7.646695 7.784257 8.314235 3.768325 2.772658 4.261446 3.695049 2.423725 3.131020 3.700155 1.818493 0.000000 3.510683 2.277569 2.154571 2.774852 2.735978 3.436862 1.097696 3.767606 2.747961 4.101053 5.061156 4.812579 6.359205 6.162945 6.828806 3.608737 2.360335 3.759988 3.025846 3.681009 3.706816 4.285502 1.810554 1.805192 0.000000 2.127114 5.109052 2.970429 2.201372 4.152993 2.712353 3.928353 1.108689 5.107653 6.376510 6.842797 7.424230 8.186884 8.676122 9.014028 2.468628 3.114394 4.031494 4.884826 2.395619 3.793378 2.507880 4.688997 3.614961 4.555888 0.000000 2.141883 4.673548 3.516131 2.119768 4.636504 3.965835 4.185321 1.108863 5.077487 6.395373 7.177388 7.156439 8.484977 8.465770 9.059888 2.469036 2.426851 4.689640 5.554778 3.713793 5.047375 3.957408 5.193545 3.824290 4.414860 1.791399 0.000000 0.988741 5.692207 3.929247 3.290964 5.428642 3.983998 3.912892 2.041883 6.123749 7.581412 8.329951 8.441804 9.723234 9.817572 10.394954 4.147999 3.563297 5.767767 6.020527 3.172152 4.873507 4.408219 4.737858 3.018073 4.407973 2.514905 2.361344 0.000000 7.022942 4.082865 4.107768 4.965576 2.611452 4.546123 4.964169 6.306514 2.820841 2.205917 1.095979 3.466923 2.157420 3.930346 3.429271 4.559476 5.286674 2.335166 2.392039 5.633816 4.294505 4.440417 4.814508 5.975218 5.040821 6.359578 6.956806 7.980574 0.000000 7.268245 2.484658 5.163429 5.230053 4.202723 6.547122 5.338553 6.701844 2.660782 2.174035 3.446687 1.094641 3.926967 2.183504 3.444813 5.064869 4.628070 4.647621 4.640613 7.310675 6.752292 6.792319 5.699771 6.234366 4.534969 7.381216 6.869411 8.135425 4.365541 0.000000 9.433644 5.842919 6.533737 7.259519 5.004107 7.019319 7.278100 8.652939 4.724207 3.448980 2.173394 3.926910 1.094409 3.446521 2.179212 6.732944 7.438393 4.712855 4.760626 8.109754 6.708781 6.846378 7.073013 8.333500 7.175180 8.720497 9.188755 10.390812 2.478498 5.021374 0.000000 9.651730 4.897928 7.272076 7.474048 6.013387 8.477774 7.569980 8.976927 4.658166 3.448104 3.928875 2.171175 3.447096 1.094259 2.180862 7.112715 7.020677 6.211770 6.222348 9.379259 8.515512 8.581998 7.731156 8.554526 6.863854 9.519794 9.155881 10.545129 5.024535 2.519574 4.348903 0.000000 10.538880 6.156256 7.795428 8.270832 6.304542 8.655712 8.331261 9.767681 5.407733 3.927507 3.436356 3.435548 2.178607 2.180723 1.094958 7.766072 8.132093 6.227927 6.259213 9.693211 8.489298 8.594455 8.271012 9.397936 7.903174 10.061751 10.114333 11.484999 4.326548 4.351267 2.506130 2.511042 0.000000 C12H18NO2(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 190.13389999999993 AuxInfo=1/0/N:6,7,15,13,14,11,12,4,8,5,10,9,3,1,2/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,11.3,12.3,13.4,15.1/rA:33OO1N4CCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s1s4;s2s5;s9;s10;s10;s11;s12;s13s14;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s1;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.6198375 0.2556883 0.2400252 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= 8001 NPrTT= 40272 LenC2= 7256 LenP2D= 24008. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 1.01D-03 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 182 182 182 182 182 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -671.870759700870 -671.959376451886 -0.088616751016 -672.042556528432 -0.083180076545 -671.403865199956 0.638691328475 -672.078642759402 -0.674777559445 -672.140987510756 -0.062344751354 -672.143330515640 -0.002343004884 -672.143838921837 -0.000508406197 -672.143882362893 -0.000043441056 -672.143895000930 -0.000012638036 -672.144028806503 -0.000133805573 -672.144028737052 0.000000069450 -672.144028966520 -0.000000229468 -672.144029182175 -0.000000215655 -672.144029226099 -0.000000043924 -672.144029226728 -0.000000000629 -672.144029226805 -0.000000000077 -672.144029226815 -0.000000000010 -672.144029227 18 6.687521364546e+02 -3.543834325103e+03 1.205849043584e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=154626592. IVT= 124948 IEndB= 124948 NGot= 939524096 MDV= 788167013 LenX= 788167013 LenY= 788131976 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= 17391 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 939523576 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=154511327. 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 7.28D-15 1.00D-09 XBig12= 4.05D+02 1.44D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 7.28D-15 1.00D-09 XBig12= 1.13D+02 1.49D+00. 99 vectors produced by pass 2 Test12= 7.28D-15 1.00D-09 XBig12= 3.11D-01 8.08D-02. 99 vectors produced by pass 3 Test12= 7.28D-15 1.00D-09 XBig12= 6.03D-05 8.30D-04. 52 vectors produced by pass 4 Test12= 7.28D-15 1.00D-09 XBig12= 1.05D-08 1.02D-05. 3 vectors produced by pass 5 Test12= 7.28D-15 1.00D-09 XBig12= 5.85D-13 8.51D-08. 2 vectors produced by pass 6 Test12= 7.28D-15 1.00D-09 XBig12= 4.28D-16 2.46D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 453 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 141.21 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 203.208 7.003 131.882 -5.664 -3.965 88.535 342.926 36.034 278.317 -20.771 -18.222 143.279 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1835.200S 2017-11-17T02:25:32.000+01:00 -18.90527 -18.89476 -14.27684 -10.13505 -10.11034 -10.09897 -10.09499 -10.09067 -10.06908 -10.04528 -10.03907 -10.02874 -10.02814 -10.02629 -10.02242 -1.09717 -1.07720 -1.06223 -0.90299 -0.85883 -0.84389 -0.81824 -0.80766 -0.79736 -0.75851 -0.71067 -0.68879 -0.66629 -0.64097 -0.61943 -0.61548 -0.61191 -0.59050 -0.57437 -0.56484 -0.54955 -0.53937 -0.52760 -0.51445 -0.51156 -0.50873 -0.49945 -0.49768 -0.49694 -0.49404 -0.48640 -0.48518 -0.47118 -0.43699 -0.43139 -0.42352 -0.41891 -0.36751 -0.35290 -0.34763 -0.34683 -0.22878 -0.15707 -0.13347 -0.12847 -0.09842 -0.08559 -0.07474 -0.07061 -0.06212 -0.03984 -0.02475 -0.01705 -0.01376 -0.01040 -0.00256 0.00170 0.00585 0.00987 0.02018 0.02552 0.03380 0.03852 0.04119 0.05249 0.05820 0.06540 0.06736 0.07307 0.07812 0.09208 0.10798 0.11263 0.13326 0.13799 0.14925 0.15435 0.16119 0.16680 0.17232 0.17445 0.17762 0.18303 0.19993 0.20687 0.21164 0.21396 0.22104 0.23102 0.23420 0.25153 0.26046 0.26638 0.27187 0.27477 0.28903 0.29239 0.29791 0.30646 0.31253 0.33260 0.33562 0.35020 0.36320 0.37198 0.39502 0.41866 0.45817 0.46829 0.48582 0.49962 0.50369 0.51595 0.54706 0.55213 0.55854 0.57963 0.61951 0.62686 0.67141 0.67192 0.70580 0.71379 0.73601 0.77634 0.79099 0.79555 0.80562 0.82457 0.83306 0.85694 0.86122 0.88013 0.90100 0.91397 0.93093 0.94280 0.96963 0.97471 1.01398 1.02153 1.04383 1.05223 1.05992 1.07221 1.08023 1.10751 1.13722 1.15961 1.20640 1.21627 1.23994 1.37238 1.44766 1.52477 1.56013 22.19197 22.33903 22.37425 22.39757 22.43044 22.43730 22.45713 22.47589 22.48192 22.56075 22.57775 22.65371 31.31811 41.32849 41.41609 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 O O N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.484347 -0.227141 -0.115797 -0.305403 -0.457482 -0.578656 -0.591922 -0.351487 0.146009 0.293183 -0.329565 -0.328317 -0.235378 -0.217004 -0.201963 0.253880 0.323565 0.280752 0.285663 0.306262 0.257578 0.258479 0.237501 0.321355 0.306057 0.221229 0.250107 0.393415 0.233361 0.285505 0.252498 0.258640 0.259424 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O O N C C C C C C C C C C C C -0.090932 -0.227141 -0.115797 0.272042 0.108933 0.243663 0.272991 0.119849 0.146009 0.293183 -0.096204 -0.042812 0.017120 0.041635 0.057461 1.00000 -2.05045017e+00 1.47303117e+00 -5.89377723e-01 2.03208068e+02 7.00321632e+00 1.31881876e+02 -5.66442518e+00 -3.96547430e+00 8.85353960e+01 -21.5413 -2.9130 -0.0002 0.0009 0.0011 3.2572 33.2249 44.5570 72.1414 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 32.8001 44.3906 72.0951 120.5342 140.3165 153.1839 178.1453 190.4046 246.3621 269.1685 290.7711 308.2081 311.7306 324.3654 339.8943 393.3340 393.4912 410.6769 420.1001 431.4009 471.4820 559.8923 584.1807 610.8236 657.3941 689.0469 698.5714 772.8518 792.5887 833.2054 852.5045 860.4420 902.7931 935.3326 944.9375 964.9371 987.5810 990.9814 998.3551 1006.5010 1022.1969 1027.8719 1053.8195 1069.6553 1096.8301 1113.0004 1138.1212 1184.2801 1186.6927 1190.3808 1198.7221 1229.2668 1240.2202 1256.7557 1286.9807 1314.2391 1322.7750 1347.0985 1377.3161 1395.4819 1412.4773 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