Gaussian 09 GINC-KIMIK2063 CBGUSER 000213707 EM64L-G09RevD.01 16-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 176.13049999999993 0 1 AuxInfo=1/0/N:6,7,14,12,13,8,9,4,11,5,10,3,2,1/E:(1,2)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,14.1/rA:30O1NNCC3CCC3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;s2;s2;s4;s4;s5;s5;s1s2s3;;s8s11;s9s11;s11;s4;s6;s6;s6;s7;s7;s7;s8;s9;s12;s13;s14;s14;s14;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13723.inp" -scrdir="/scratch/" chk=000213707.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 000213707 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 14 14 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 15.9949146 14.0030740 14.0030740 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 0 2 2 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 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 1 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 11 11 11 12 13 14 14 14 10 4 5 10 10 29 30 6 7 15 8 9 16 17 18 19 20 21 12 22 13 23 12 13 14 24 25 26 27 28 1.2241 1.5087 1.449 1.4201 1.4115 1.0081 1.0125 1.5298 1.5316 1.129 1.4044 1.4057 1.0968 1.096 1.0965 1.0972 1.0957 1.0957 1.3953 1.0899 1.3942 1.0902 1.4042 1.4051 1.4936 1.0889 1.0891 1.0985 1.1005 1.0984 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 5 10 10 29 2 2 2 6 6 7 2 2 8 4 4 4 16 16 17 4 4 4 19 19 20 5 5 12 5 5 13 1 1 2 12 12 13 8 8 11 9 9 11 11 11 11 26 26 27 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 5 10 10 29 30 30 6 7 15 7 15 15 8 9 9 16 17 18 17 18 18 19 20 21 20 21 21 12 22 22 13 23 23 2 3 3 13 14 14 11 24 24 11 25 25 26 27 28 27 28 28 118.0238 116.781 120.5517 121.0687 115.912 114.6707 109.6084 111.2592 105.9025 111.6239 109.2101 109.056 118.4409 121.248 120.3085 111.3408 110.5498 112.3254 107.4986 107.5333 107.3712 111.222 110.88 112.2877 107.1409 107.7217 107.3511 119.5797 119.9826 120.4376 119.6275 120.0328 120.3387 121.6913 120.4565 117.8449 119.4094 120.3308 120.2543 120.5598 119.5165 119.9236 120.512 119.5667 119.9213 112.3413 110.7468 112.3962 107.0979 106.8295 107.1147 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 10 10 10 4 4 10 10 4 4 5 5 29 29 30 30 2 2 2 7 7 7 15 15 15 2 2 2 6 6 6 15 15 15 2 2 9 9 2 2 8 8 5 5 22 22 5 5 23 23 13 13 14 14 12 12 14 14 12 12 12 13 13 13 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 4 4 4 4 4 4 5 5 5 5 10 10 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 12 12 12 12 13 13 13 13 14 14 14 14 14 14 6 7 15 6 7 15 8 9 8 9 1 3 1 3 1 2 1 2 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 12 22 12 22 13 23 13 23 11 24 11 24 11 25 11 25 8 24 8 24 9 25 9 25 26 27 28 26 27 28 59.6188 -64.3242 177.3087 -144.3663 91.6908 -26.6764 -90.7607 89.831 114.1622 -65.2462 12.6905 -168.292 168.065 -12.9175 161.6812 -17.349 15.119 -163.9112 54.3483 173.7692 -66.3214 178.0776 -62.5015 57.4079 -61.2558 58.1651 178.0745 -58.0504 -177.162 62.7511 179.1581 60.0465 -60.0404 58.4015 -60.7101 179.2029 179.9906 0.1144 -0.5953 179.5285 179.8119 0.1803 0.4145 -179.2171 0.2745 -179.8043 -179.8498 0.0713 0.089 -179.9659 179.7194 -0.3355 0.2225 -179.6983 179.3822 -0.5386 -0.4059 179.6492 -179.5663 0.4889 150.0044 -90.2873 29.4793 -30.843 88.8653 -151.3681 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 157 180 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= 6786 NPrTT= 34272 LenC2= 6389 LenP2D= 21683. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 6.80D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00081 0.00175 0.00355 0.00386 0.00834 0.00993 0.01026 0.01436 0.01517 0.01555 0.01853 0.02035 0.02072 0.02087 0.02098 0.02102 0.02107 0.02123 0.04354 0.04803 0.05447 0.05463 0.05670 0.05680 0.05877 0.05989 0.07158 0.07268 0.15155 0.15475 0.15972 0.15995 0.16000 0.16000 0.16001 0.16004 0.16007 0.16009 0.16011 0.16057 0.16083 0.16144 0.16365 0.18597 0.19413 0.21969 0.22968 0.23991 0.24826 0.24991 0.25064 0.25751 0.26936 0.29031 0.29405 0.30951 0.31693 0.33396 0.33657 0.33853 0.33868 0.34016 0.34021 0.34071 0.34137 0.34167 0.34398 0.34685 0.34823 0.34889 0.34930 0.36221 0.39336 0.41345 0.41562 0.43676 0.44898 0.45249 0.45495 0.46006 0.46273 0.48401 0.51691 0.79246 RFO step: Lambda=-4.36726701D-09. 1 2 0.00040875 0.00000007 0.00000005 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 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 2.40440 2.82923 2.72993 2.66160 2.63228 1.92243 1.92009 2.91990 2.91943 2.08858 2.68074 2.68083 2.08713 2.08896 2.08950 2.08713 2.08888 2.08944 2.66837 2.06978 2.66810 2.06974 2.68224 2.68247 2.87012 2.07274 2.07279 2.08647 2.09278 2.08628 2.09746 2.06213 2.12357 2.14771 2.03434 2.10114 1.94866 1.94936 1.80568 1.95026 1.90132 1.90204 2.10494 2.10498 2.07326 1.93341 1.91643 1.94649 1.88670 1.89703 1.88205 1.93390 1.91558 1.94702 1.88670 1.89681 1.88208 2.10205 2.07622 2.10492 2.10206 2.07613 2.10500 2.14448 2.11864 2.02006 2.06003 2.11179 2.11119 2.11446 2.08547 2.08326 2.11449 2.08545 2.08325 1.94673 1.93762 1.94689 1.87127 1.88601 1.87177 1.10639 -1.09149 -3.13473 -2.02793 2.05737 0.01413 -1.57567 1.56866 1.55839 -1.58046 -0.00256 3.13982 -3.13677 0.00561 -3.14094 -0.00012 -0.00021 3.14061 0.98495 3.06759 -1.13049 -3.10085 -1.01821 1.06690 -0.99837 1.08427 -3.11380 -0.98151 -3.06391 1.13434 3.10467 1.02227 -1.06266 1.00260 -1.07980 3.11846 3.13828 -0.00347 -0.00601 3.13543 -3.13785 0.00417 0.00644 -3.13473 0.00397 -3.13691 -3.13747 0.00483 -0.00483 3.13673 3.13632 -0.00530 -0.00218 3.13871 3.11942 -0.02289 0.00261 -3.13895 -3.11899 0.02264 2.62013 -1.57727 0.50926 -0.54205 1.54373 -2.65292 -0.00002 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 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0.00001 0.00004 0.00000 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 -0.00003 -0.00003 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00002 0.00001 0.00000 0.00000 -0.00005 -0.00005 -0.00005 -0.00004 -0.00003 -0.00003 0.00000 -0.00003 -0.00001 0.00004 0.00000 0.00000 0.00000 0.00004 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00003 -0.00001 -0.00002 0.00000 0.00002 0.00001 0.00004 0.00005 -0.00004 -0.00003 -0.00003 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00004 0.00006 0.00004 -0.00001 0.00001 -0.00001 -0.00027 -0.00027 -0.00022 -0.00022 0.00015 0.00009 0.00010 0.00004 0.00014 0.00020 -0.00003 0.00003 0.00005 0.00006 0.00006 0.00008 0.00009 0.00009 0.00000 0.00001 0.00001 0.00009 0.00010 0.00011 0.00008 0.00009 0.00010 0.00016 0.00017 0.00018 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00003 0.00000 0.00003 -0.00002 0.00001 0.00000 0.00003 0.00001 0.00002 -0.00003 -0.00002 0.00003 0.00000 0.00002 -0.00001 -0.00002 -0.00003 -0.00002 -0.00002 -0.00012 -0.00013 -0.00013 -0.00013 -0.00014 -0.00014 -0.00005 -0.00006 0.00001 0.00004 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00005 -0.00002 0.00002 -0.00001 -0.00001 -0.00004 0.00007 0.00004 -0.00004 0.00001 -0.00002 -0.00003 0.00002 0.00001 0.00000 0.00004 0.00001 0.00000 -0.00004 -0.00001 0.00003 -0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00003 -0.00001 0.00002 -0.00001 0.00005 -0.00001 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00028 -0.00024 -0.00027 -0.00055 -0.00051 -0.00054 -0.00041 -0.00042 -0.00013 -0.00014 0.00032 0.00024 0.00005 -0.00003 0.00038 0.00046 0.00004 0.00012 0.00003 0.00006 0.00008 0.00005 0.00008 0.00010 0.00000 0.00003 0.00005 0.00006 0.00006 0.00009 0.00010 0.00010 0.00013 0.00013 0.00014 0.00016 0.00002 0.00002 0.00002 0.00003 -0.00001 0.00001 -0.00001 0.00001 -0.00002 0.00000 -0.00003 -0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00001 -0.00001 0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00017 -0.00018 -0.00018 -0.00017 -0.00017 -0.00017 2.40435 2.82918 2.72994 2.66164 2.63230 1.92243 1.92009 2.91991 2.91944 2.08858 2.68073 2.68082 2.08714 2.08895 2.08952 2.08714 2.08888 2.08944 2.66837 2.06978 2.66812 2.06973 2.68225 2.68247 2.87012 2.07274 2.07279 2.08647 2.09278 2.08628 2.09744 2.06218 2.12355 2.14772 2.03433 2.10114 1.94862 1.94943 1.80572 1.95022 1.90133 1.90201 2.10491 2.10500 2.07327 1.93341 1.91647 1.94650 1.88671 1.89699 1.88204 1.93393 1.91556 1.94703 1.88669 1.89681 1.88207 2.10205 2.07619 2.10494 2.10205 2.07615 2.10498 2.14453 2.11863 2.02002 2.06003 2.11178 2.11119 2.11446 2.08549 2.08324 2.11449 2.08546 2.08324 1.94674 1.93763 1.94690 1.87125 1.88600 1.87176 1.10611 -1.09174 -3.13500 -2.02848 2.05686 0.01360 -1.57608 1.56825 1.55825 -1.58060 -0.00224 3.14006 -3.13672 0.00558 -3.14056 0.00033 -0.00017 3.14073 0.98498 3.06765 -1.13041 -3.10080 -1.01813 1.06700 -0.99836 1.08431 -3.11375 -0.98145 -3.06385 1.13443 3.10477 1.02237 -1.06253 1.00274 -1.07966 3.11862 3.13829 -0.00344 -0.00599 3.13546 -3.13786 0.00419 0.00642 -3.13472 0.00394 -3.13691 -3.13750 0.00482 -0.00482 3.13674 3.13631 -0.00532 -0.00216 3.13870 3.11944 -0.02289 0.00260 -3.13896 -3.11901 0.02262 2.61996 -1.57745 0.50908 -0.54222 1.54356 -2.65309 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000004 0.001182 0.000409 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.267505e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 11 11 11 12 13 14 14 14 10 4 5 10 10 29 30 6 7 15 8 9 16 17 18 19 20 21 12 22 13 23 12 13 14 24 25 26 27 28 1.2724 1.4972 1.4446 1.4085 1.3929 1.0173 1.0161 1.5451 1.5449 1.1052 1.4186 1.4186 1.1045 1.1054 1.1057 1.1045 1.1054 1.1057 1.412 1.0953 1.4119 1.0953 1.4194 1.4195 1.5188 1.0968 1.0969 1.1041 1.1075 1.104 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 5 10 10 29 2 2 2 6 6 7 2 2 8 4 4 4 16 16 17 4 4 4 19 19 20 5 5 12 5 5 13 1 1 2 12 12 13 8 8 11 9 9 11 11 11 11 26 26 27 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 5 10 10 29 30 30 6 7 15 7 15 15 8 9 9 16 17 18 17 18 18 19 20 21 20 21 21 12 22 22 13 23 23 2 3 3 13 14 14 11 24 24 11 25 25 26 27 28 27 28 28 120.1758 118.1512 121.6716 123.0545 116.559 120.3865 111.6501 111.6903 103.4577 111.7414 108.9379 108.9787 120.6041 120.6064 118.7893 110.776 109.8035 111.5257 108.1001 108.6919 107.8336 110.8041 109.7547 111.5561 108.1001 108.6792 107.8354 120.4386 118.9585 120.6029 120.4392 118.9534 120.6074 122.8697 121.3892 115.7411 118.0312 120.9965 120.9622 121.1495 119.4885 119.362 121.1512 119.4875 119.3614 111.5392 111.0177 111.5488 107.2157 108.0603 107.2447 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 5 10 10 10 4 4 10 10 4 4 5 5 29 29 30 30 2 2 2 7 7 7 15 15 15 2 2 2 6 6 6 15 15 15 2 2 9 9 2 2 8 8 5 5 22 22 5 5 23 23 13 13 14 14 12 12 14 14 12 12 12 13 13 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 4 4 4 4 4 4 5 5 5 5 10 10 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 12 12 12 12 13 13 13 13 14 14 14 14 14 6 7 15 6 7 15 8 9 8 9 1 3 1 3 1 2 1 2 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 12 22 12 22 13 23 13 23 11 24 11 24 11 25 11 25 8 24 8 24 9 25 9 25 26 27 28 26 27 63.3912 -62.538 -179.6069 -116.192 117.8788 0.8099 -90.2793 89.8778 89.2889 -90.5539 -0.1468 179.8982 -179.7235 0.3215 -179.9628 -0.0071 -0.0121 179.9436 56.4333 175.7598 -64.7721 -177.6656 -58.3391 61.129 -57.2021 62.1243 -178.4075 -56.2364 -175.5493 64.993 177.8846 58.5717 -60.886 57.445 -61.8679 178.6744 179.81 -0.1987 -0.3443 179.647 -179.7856 0.239 0.3687 -179.6067 0.2273 -179.732 -179.7639 0.2768 -0.2768 179.7211 179.6982 -0.3039 -0.1246 179.8347 178.7294 -1.3113 0.1493 -179.8486 -178.7051 1.297 150.1225 -90.3711 29.1783 -31.0571 88.4492 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 176.13049999999993 AuxInfo=1/0/N:6,7,14,12,13,8,9,4,11,5,10,3,2,1/E:(1,2)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,14.1/rA:30O1NNCC3CCC3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;s2;s2;s4;s4;s5;s5;s1s2s3;;s8s11;s9s11;s11;s4;s6;s6;s6;s7;s7;s7;s8;s9;s12;s13;s14;s14;s14;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.311127 0.000000 2.289583 2.425126 0.000000 2.772252 1.508719 3.778431 0.000000 3.608793 1.449014 2.829848 2.535775 0.000000 4.074423 2.483102 4.871569 1.529841 3.025588 0.000000 3.546606 2.509518 4.465156 1.531587 3.102517 2.532407 0.000000 4.611813 2.451609 3.706481 3.366423 1.404415 3.236454 4.165280 0.000000 4.264401 2.487766 3.208664 3.397625 1.405726 4.082143 3.350533 2.437426 0.000000 1.224082 1.420058 1.411476 2.494697 2.491609 3.706728 3.326019 3.510096 3.181103 0.000000 6.314762 4.251280 4.910063 5.137381 2.802548 5.167635 5.308056 2.431257 2.430509 5.126655 0.000000 5.882806 3.732916 4.661536 4.608173 2.419473 4.380218 5.150575 1.395295 2.802615 4.720933 1.404211 0.000000 5.614531 3.756221 4.275872 4.631492 2.420234 5.035703 4.521760 2.803711 1.394182 4.481418 1.405127 2.425687 0.000000 7.783302 5.744809 6.249414 6.593676 4.296120 6.520856 6.672451 3.798409 3.797049 6.585806 1.493597 2.514142 2.513966 0.000000 2.285147 2.117653 3.931002 1.129046 3.440112 2.179866 2.179373 4.251894 4.322114 2.523404 6.161702 5.572706 5.626312 7.637631 0.000000 4.145283 2.702144 4.858724 2.182771 3.285668 1.096757 3.492140 3.172861 4.557068 3.780163 5.402955 4.383434 5.465403 6.741565 2.534735 0.000000 4.695488 3.440027 5.809179 2.172295 4.065274 1.096035 2.806502 4.299069 5.006422 4.547493 6.113397 5.369420 5.949752 7.414021 2.502355 1.768349 0.000000 4.796005 2.811825 5.176203 2.194779 2.797870 1.096470 2.793585 2.788445 3.709488 4.198880 4.410698 3.679068 4.416863 5.667489 3.114403 1.769092 1.766675 0.000000 3.202040 2.762349 4.157837 2.183139 3.441064 3.491421 1.097169 4.705603 3.429114 3.126832 5.675391 5.676273 4.678991 7.036497 2.513768 4.339710 3.804920 3.811687 0.000000 4.253344 3.463722 5.472336 2.177775 4.115830 2.792206 1.095747 5.047714 4.394130 4.246625 6.214992 6.017812 5.485492 7.527546 2.522997 3.807980 2.620543 3.134485 1.764394 0.000000 4.318517 2.814327 4.748106 2.195275 2.858410 2.813362 1.095703 3.841087 2.820537 3.827564 4.559303 4.579938 3.771760 5.828948 3.113390 3.814852 3.192232 2.629504 1.770935 1.765598 0.000000 4.632456 2.659729 4.019729 3.408124 2.165655 2.987346 4.512480 1.089882 3.423851 3.673474 3.420594 2.162283 3.893573 4.674976 4.123437 2.569729 4.017822 2.731975 5.142201 5.282561 4.380508 0.000000 3.997907 2.719082 3.167349 3.464968 2.167634 4.463735 3.086615 3.424260 1.090199 3.095452 3.419806 3.892783 2.160497 4.673060 4.252624 5.059401 5.277330 4.254940 2.836493 4.122587 2.675562 4.322581 0.000000 6.724097 4.601754 5.513414 5.407008 3.405207 4.939985 6.059173 2.151694 3.891558 5.589477 2.164066 1.088945 3.413999 2.723687 6.332052 4.779656 5.876475 4.205760 6.663942 6.857420 5.502496 2.483937 4.981720 0.000000 6.303077 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4.851929 3.159529 2.905233 2.115915 4.177164 3.927116 3.723886 5.445565 4.488818 4.929766 6.030071 5.127641 4.689420 5.905383 4.938748 3.559628 3.148467 4.728734 4.426378 6.073903 5.431620 6.158999 0.000000 2.492001 3.307556 1.012517 4.556317 3.833318 5.682770 5.266240 4.630964 4.185351 2.065551 5.826479 5.568759 5.203150 7.110305 4.507259 5.588593 6.572895 6.084287 4.855568 6.219779 5.649480 4.840594 4.053968 6.362022 5.785042 7.673027 7.079356 7.850174 1.701031 0.000000 1.1369940 0.4495348 0.3921829 -9.93115 -9.92021 -9.90970 -9.90924 -9.90787 -9.90763 -9.89480 -9.87671 -9.87454 -0.96264 -0.85341 -0.80818 -0.78641 -0.71297 -0.69096 -0.68856 -0.62617 -0.61639 -0.56191 -0.55353 -0.54460 -0.50349 -0.49202 -0.45655 -0.43239 -0.42990 -0.41957 -0.39174 -0.38764 -0.38560 -0.38326 -0.37846 -0.34776 -0.34411 -0.34020 -0.33473 -0.33219 -0.32493 -0.31393 -0.31000 -0.29729 -0.28479 -0.23820 -0.23083 -0.21556 -0.19911 -0.19112 -0.04432 -0.04385 0.02265 0.07212 0.07905 0.08516 0.09730 0.11073 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5.452665 2.178173 1.096849 3.430200 2.761233 6.394862 5.085875 6.106167 4.376892 6.674787 6.951244 5.535066 2.509587 5.009321 0.000000 6.627307 4.657883 5.229559 5.486806 3.445999 6.126021 5.128242 3.914094 2.172836 5.463294 2.178300 3.430200 1.096875 2.760638 6.387378 6.690989 6.954511 5.548848 5.056686 6.092768 4.368990 5.009341 2.509505 4.340204 0.000000 8.478527 6.323379 6.917634 7.094812 4.902918 7.247480 6.913727 4.613722 4.118325 7.239202 2.181090 3.428078 2.727771 1.104112 8.114430 7.686195 8.070524 6.389919 7.138561 7.773777 5.993324 5.566965 4.829168 3.750999 2.526273 0.000000 8.221903 6.298648 6.335210 7.348848 4.880756 7.519373 7.500501 4.358164 4.347958 6.949551 2.177092 3.093815 3.079788 1.107450 8.274411 7.725586 8.481549 6.766824 7.690570 8.466709 6.747567 5.197002 5.181728 3.206489 3.182182 1.780254 0.000000 8.470445 6.323532 6.902602 7.101539 4.903057 6.934822 7.246120 4.113879 4.617903 7.231156 2.181133 2.720939 3.433684 1.104011 8.120551 7.168493 7.794381 6.015561 7.672438 8.076031 6.389040 4.822230 5.573127 2.513033 3.760049 1.787092 1.780504 0.000000 3.251736 2.593115 1.017308 4.083553 2.416852 4.907734 4.912785 2.900362 2.912548 2.126272 4.056163 3.692101 3.701899 5.348761 4.396549 4.800562 5.948903 5.012294 4.807464 5.952361 5.020878 3.256475 3.275146 4.462104 4.476480 6.020875 5.346167 6.004918 0.000000 2.516205 3.284525 1.016068 4.545348 3.788100 5.503054 5.518341 4.371177 4.386729 2.058719 5.812174 5.355202 5.368077 7.111127 4.416852 5.238221 6.421190 5.926208 5.264842 6.432537 5.944200 4.422601 4.449251 6.050332 6.070572 7.771365 7.065031 7.752659 1.764374 0.000000 1.1261325 0.4329602 0.3826370 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= 170 170 170 170 171 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 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= 6786 NPrTT= 34272 LenC2= 6374 LenP2D= 21594. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 7.38D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 170 170 170 170 170 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -612.352253525023 -612.340419321941 0.011834203082 -612.576265202348 -0.235845880407 -612.598614503718 -0.022349301370 -612.702725026010 -0.104110522292 -612.707606455621 -0.004881429611 -612.708122786259 -0.000516330638 -612.708248529733 -0.000125743474 -612.708253281124 -0.000004751391 -612.708257877264 -0.000004596139 -612.708257674742 0.000000202521 -612.708258186394 -0.000000511651 -612.708258259557 -0.000000073163 -612.708258294449 -0.000000034892 -612.708258295653 -0.000000001203 -612.708258295719 -0.000000000067 -612.708258295721 -0.000000000002 -612.708258296 17 6.101060941161e+02 -3.234859152327e+03 1.107992891967e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383079. IVT= 109426 IEndB= 109426 NGot= 402653184 MDV= 291858878 LenX= 291858878 LenY= 291828853 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.77747298e+00 -6.66634530e-02 -3.03900514e-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 7 7 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 0.064136078 -0.000970859 0.009513881 -0.000753658 0.005839264 0.010694490 -0.001197795 -0.008630443 -0.007164713 0.009736489 0.006997829 -0.006782795 0.017782318 0.002740409 -0.005813825 0.000992261 -0.002450145 -0.004337177 0.002396828 0.000206603 0.005962975 0.002320255 -0.000059544 -0.004387466 0.005912310 0.000691293 0.005204459 -0.050702292 0.002531321 -0.008227486 -0.006326468 -0.001847107 0.000511182 -0.003461518 -0.000780861 -0.004813825 -0.002916267 0.000422026 0.004119622 -0.012518707 -0.000383294 0.000328009 -0.015312110 0.000001579 0.002003845 0.001626044 0.003138885 -0.004044955 0.003910626 -0.004864173 0.001262091 -0.005380588 -0.001258706 0.001963927 0.002364318 0.003885438 0.002982511 0.003769313 -0.005429448 -0.001226059 -0.006461348 -0.001269811 -0.001007781 0.003136277 0.000385555 -0.001473448 0.002857773 0.000454679 0.001822753 -0.003540196 -0.000561313 -0.003744585 -0.003194416 -0.000030535 0.003902490 -0.000547411 -0.000761368 0.004036542 -0.002847719 0.004089185 -0.000168129 -0.000752490 -0.001314132 -0.003895634 -0.012924954 -0.002902394 -0.001189890 0.007897044 0.002130068 0.003968989 0.064136078 0.009970131 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -612.718114347656 -612.718124848564 -0.000010500908 -612.718124788816 0.000000059748 -612.718124874662 -0.000000085846 -612.718124885410 -0.000000010748 -612.718124886236 -0.000000000827 -612.718124886273 -0.000000000037 -612.718124886263 0.000000000010 -612.718124886 8 6.095765822144e+02 -3.216492915317e+03 1.099097813068e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383079. IVT= 109426 IEndB= 109426 NGot= 402653184 MDV= 291858878 LenX= 291858878 LenY= 291828853 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= 14878 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 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 -18.708693 -14.014592 -14.002365 -10.010239 -9.949393 -9.928887 -9.928858 -9.916515 -9.916489 -9.915279 -9.915249 -9.902208 -9.879326 -9.879146 -0.938533 -0.851373 -0.805846 -0.782838 -0.711750 -0.688532 -0.686217 -0.628638 -0.613206 -0.560261 -0.559721 -0.548066 -0.504453 -0.495324 -0.459127 -0.431776 -0.431673 -0.419772 -0.393827 -0.384503 -0.383447 -0.382401 -0.376396 -0.350266 -0.340651 -0.336368 -0.333647 -0.333445 -0.325755 -0.314967 -0.310794 -0.297251 -0.285017 -0.238602 -0.231421 -0.210056 -0.193323 -0.191543 -0.050915 -0.050124 0.024562 0.068153 0.076378 0.077616 0.092638 0.106300 0.112678 0.115159 0.121153 0.136486 0.137224 0.141958 0.144998 0.146204 0.155640 0.160291 0.160881 0.167730 0.179428 0.192774 0.194812 0.199080 0.202282 0.216218 0.225619 0.229881 0.239282 0.254574 0.260698 0.276655 0.276818 0.289958 0.297333 0.302145 0.309335 0.315398 0.331059 0.337208 0.341976 0.352495 0.352882 0.357285 0.368629 0.380511 0.387292 0.396730 0.410949 0.413244 0.424355 0.427046 0.445873 0.451104 0.462509 0.478587 0.495277 0.500954 0.507867 0.519094 0.552743 0.572216 0.572379 0.594741 0.618650 0.631768 0.652900 0.655772 0.706669 0.724171 0.727709 0.765438 0.780400 0.803381 0.833370 0.865195 0.874987 0.888563 0.916582 0.922801 0.941584 0.958001 0.958398 0.971060 0.979726 1.019231 1.036060 1.046309 1.058542 1.075289 1.093791 1.112878 1.124411 1.135945 1.150138 1.188366 1.200226 1.228903 1.262053 1.262633 1.367820 1.373443 1.400629 1.488447 1.526219 1.703847 22.300093 22.413878 22.514089 22.547268 22.570884 22.607681 22.632038 22.646460 22.668884 22.694681 22.777197 31.473873 31.567465 41.575159 29.118204 22.045964 22.046149 15.960638 15.956215 15.956665 15.960245 15.953086 15.955486 15.954730 15.955161 15.956085 15.956600 15.956706 2.307819 2.070139 2.029380 1.540407 1.531180 1.526198 1.602355 1.573606 1.347799 1.441781 1.648618 1.530112 1.315263 1.500513 1.436812 1.257543 1.287975 1.282959 1.316448 1.072562 1.185948 0.958750 1.189163 1.130445 1.322376 2.166619 1.018394 1.272967 1.211979 1.443437 1.326457 1.248261 1.283695 1.141721 1.303511 1.898893 2.304405 2.029865 1.490536 1.374471 2.313695 1.350085 1.526036 1.360202 1.161367 1.074161 1.059453 1.475381 1.055082 1.087613 1.210185 1.518043 1.505552 1.220058 0.931175 1.091117 1.202778 1.238366 0.795414 0.976940 1.799171 1.310853 1.754154 1.218740 1.274998 1.428783 1.423757 1.156032 1.344670 1.361242 1.328850 1.476042 1.686681 1.309053 1.404305 1.803797 1.772153 1.104525 1.762797 1.503815 1.519271 2.213481 1.532499 2.287992 1.828202 2.156778 2.186555 1.770533 1.856366 2.200079 2.434246 2.331490 2.801779 1.962379 2.157776 2.049201 3.165947 1.876764 1.898230 1.821808 2.079221 2.019796 3.471031 2.752113 2.060448 1.939075 2.311408 2.337574 2.275195 2.147549 2.546096 2.757006 2.776766 2.555780 3.006501 2.860620 2.842491 2.909239 3.003259 2.916400 3.030996 3.144476 3.086808 2.973246 3.002133 2.631635 2.655534 2.676064 2.861849 2.806254 2.549468 2.751937 2.629121 2.806993 2.546724 2.705371 2.559966 2.571906 3.461066 2.746217 2.970921 3.000506 4.222911 5.118631 57.407156 57.396300 57.413599 57.410372 57.408994 57.397222 57.397343 57.381695 57.382201 57.397729 57.383179 80.074374 80.072213 105.845515 6.095765822144D+02 PT2283S 2017-11-16T15:31:00.000+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 O N N 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 -0.272584 -0.263455 -0.628396 -0.059893 0.302225 -0.704688 -0.699520 -0.346087 -0.312570 0.198512 0.468685 -0.400273 -0.405202 -0.819831 0.255104 0.223241 0.222183 0.227399 0.236508 0.219195 0.226560 0.258175 0.259332 0.240619 0.240044 0.229174 0.237934 0.228698 0.315351 0.323560 0.00000 -9.92889 -9.92886 -9.91651 -9.91649 -9.91528 -9.91525 -9.90221 -9.87933 -9.87915 -0.93853 -0.85137 -0.80585 -0.78284 -0.71175 -0.68853 -0.68622 -0.62864 -0.61321 -0.56026 -0.55972 -0.54807 -0.50445 -0.49532 -0.45913 -0.43178 -0.43167 -0.41977 -0.39383 -0.38450 -0.38345 -0.38240 -0.37640 -0.35027 -0.34065 -0.33637 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45.5809 -1.0331 15.3922 -21.5902 0.1987 -6.2714 3.6529 -0.8282 -0.2575 -2913.6693 -783.8165 -490.3557 -65.1271 2.9502 74.9776 1.1909 1.4086 4.7868 -619.9125 -527.8160 -260.3173 1.4894 -0.0658 18.3341 0 -612.7181249 4.663E-9 7.402E-6 -6.4187701,3.4900691,2.928701,-5.3986108,0.0750879,-0.0401318 C01 [X(C11H16N2O1)] -2.0386033 -0.0977236 0.0070133 @ -0.000018863 0.000002169 -0.000002498 0.000003307 -0.000025946 -0.000017207 -0.000004571 -0.000005007 -0.000007043 -0.000010602 0.000027745 0.000017644 -0.000000752 0.000001105 0.000000922 0.000002845 -0.000009213 -0.000000429 0.000000530 -0.000000246 -0.000003412 -0.000001488 -0.000000800 -0.000002546 0.000009683 -0.000000366 -0.000001673 0.000036712 0.000005210 0.000011045 -0.000001899 0.000002844 0.000002876 0.000005434 0.000001609 -0.000003095 -0.000004598 0.000004503 -0.000000958 0.000001567 0.000003409 -0.000001683 -0.000000266 -0.000008395 -0.000000569 -0.000002146 -0.000001554 -0.000000080 -0.000005040 -0.000003558 0.000000823 -0.000007027 -0.000002845 -0.000000560 -0.000002974 -0.000003175 0.000003530 -0.000001356 -0.000002014 0.000000115 -0.000005570 -0.000002482 0.000002882 0.000003273 -0.000000847 0.000001603 -0.000001264 0.000000765 0.000001134 -0.000001580 0.000001364 0.000000104 -0.000001000 0.000004115 -0.000000237 -0.000001401 0.000004477 0.000000062 0.000000338 0.000005315 0.000000047 -0.000000853 0.000005607 -0.000001615 0.000003627 -0.000001306 0.000003918 0.000005933 -0.000002487 -0.000003099 176.13049999999993 AuxInfo=1/0/N:6,7,14,12,13,8,9,4,11,5,10,3,2,1/E:(1,2)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,14.1/rA:30O1NNCC3CCC3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;s2;s2;s4;s4;s5;s5;s1s2s3;;s8s11;s9s11;s11;s4;s6;s6;s6;s7;s7;s7;s8;s9;s12;s13;s14;s14;s14;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000213707 EM64L-G09RevD.01 16-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C11H16N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 176.13049999999993 0 1 AuxInfo=1/0/N:6,7,14,12,13,8,9,4,11,5,10,3,2,1/E:(1,2)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,14.1/rA:30O1NNCC3CCC3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;s2;s2;s4;s4;s5;s5;s1s2s3;;s8s11;s9s11;s11;s4;s6;s6;s6;s7;s7;s7;s8;s9;s12;s13;s14;s14;s14;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6818.inp" -scrdir="/scratch/" chk=000213707-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000213707 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 14 14 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 15.9949146 14.0030740 14.0030740 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 0 2 2 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 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| 0.000092 0.000020 0.054941 0.015926 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.900251e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 895.1003920199 172 400 172 52 52 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 0 176.13049999999993 AuxInfo=1/0/N:6,7,14,12,13,8,9,4,11,5,10,3,2,1/E:(1,2)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,14.1/rA:30O1NNCC3CCC3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;s2;s2;s4;s4;s5;s5;s1s2s3;;s8s11;s9s11;s11;s4;s6;s6;s6;s7;s7;s7;s8;s9;s12;s13;s14;s14;s14;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.355388 0.000000 2.324950 2.372380 0.000000 2.816611 1.497166 3.745224 0.000000 3.666971 1.444615 2.772043 2.550045 0.000000 3.882659 2.517125 4.686130 1.545142 3.133433 0.000000 3.903728 2.517522 4.697385 1.544897 3.126481 2.557853 0.000000 4.516801 2.487149 3.422438 3.421132 1.418584 3.391857 4.205292 0.000000 4.526962 2.487220 3.436124 3.417961 1.418633 4.211901 3.380489 2.441977 0.000000 1.272354 1.408460 1.392944 2.492997 2.491444 3.555480 3.568958 3.367213 3.376865 0.000000 6.439433 4.309551 4.911643 5.224118 2.864937 5.390457 5.378062 2.466161 2.466167 5.190180 0.000000 5.847691 3.780085 4.450322 4.682098 2.456794 4.578779 5.203814 1.412041 2.817271 4.641065 1.419379 0.000000 5.855500 3.780012 4.460995 4.679527 2.456722 5.213110 4.565154 2.817241 1.411900 4.648062 1.419503 2.433796 0.000000 7.931673 5.828194 6.274638 6.710899 4.383592 6.784142 6.770595 3.859730 3.859413 6.672396 1.518804 2.557688 2.557363 0.000000 2.210813 2.057482 3.812188 1.105231 3.398924 2.171974 2.172290 4.277525 4.271430 2.424704 6.197461 5.613099 5.608255 7.704061 0.000000 3.724992 2.758659 4.518332 2.194990 3.436625 1.104462 3.518913 3.413567 4.721237 3.480661 5.698789 4.671892 5.694373 7.083095 2.501904 0.000000 4.523700 3.466355 5.654455 2.183298 4.160436 1.105428 2.789946 4.461296 5.112764 4.424559 6.335103 5.579122 6.110528 7.684376 2.519672 1.788973 0.000000 4.669864 2.835550 5.014231 2.205409 2.909933 1.105716 2.838651 2.910618 3.875435 4.082609 4.652454 3.865742 4.633150 5.951209 3.103975 1.795883 1.786964 0.000000 3.763344 2.758156 4.537081 2.195131 3.423266 3.519252 1.104464 4.708970 3.390555 3.503754 5.675286 5.676806 4.645501 7.057302 2.504280 4.364640 3.795387 3.857764 0.000000 4.539248 3.466045 5.662451 2.182425 4.155865 2.790958 1.105388 5.110226 4.451644 4.433749 6.326510 6.105891 5.567888 7.674679 2.517609 3.794644 2.566490 3.172243 1.788942 0.000000 4.690127 2.838260 5.028394 2.205548 2.904966 2.837104 1.105682 3.865499 2.906297 4.097438 4.639934 4.620531 3.856461 5.937323 3.104448 3.857429 3.167218 2.670594 1.795715 1.786924 0.000000 4.384485 2.699446 3.573229 3.462749 2.171772 3.110980 4.550415 1.095279 3.431472 3.403309 3.459095 2.183615 3.912503 4.739913 4.173484 2.800448 4.169987 2.775048 5.161557 5.334880 4.385435 0.000000 4.402728 2.699444 3.595914 3.457332 2.171742 4.553917 3.100436 3.431407 1.095258 3.419876 3.459125 3.912509 2.183518 4.739496 4.162441 5.168025 5.334137 4.394834 2.775927 4.158927 2.777719 4.330576 0.000000 6.614980 4.657928 5.213370 5.490600 3.446040 5.142942 6.117465 2.172953 3.914098 5.452665 2.178173 1.096849 3.430201 2.761233 6.394862 5.085875 6.106167 4.376892 6.674787 6.951244 5.535067 2.509587 5.009322 0.000000 6.627307 4.657882 5.229559 5.486806 3.446000 6.126020 5.128242 3.914094 2.172837 5.463294 2.178299 3.430201 1.096875 2.760638 6.387378 6.690988 6.954511 5.548848 5.056686 6.092768 4.368990 5.009342 2.509506 4.340204 0.000000 8.478527 6.323379 6.917634 7.094812 4.902919 7.247480 6.913726 4.613723 4.118325 7.239202 2.181091 3.428078 2.727772 1.104113 8.114430 7.686194 8.070524 6.389919 7.138561 7.773777 5.993324 5.566966 4.829169 3.751000 2.526273 0.000000 8.221904 6.298647 6.335210 7.348849 4.880757 7.519372 7.500501 4.358164 4.347957 6.949551 2.177092 3.093815 3.079788 1.107450 8.274411 7.725585 8.481548 6.766824 7.690570 8.466709 6.747567 5.197003 5.181728 3.206489 3.182181 1.780254 0.000000 8.470446 6.323532 6.902602 7.101540 4.903057 6.934821 7.246121 4.113879 4.617903 7.231156 2.181134 2.720939 3.433684 1.104011 8.120551 7.168493 7.794381 6.015561 7.672438 8.076032 6.389041 4.822230 5.573128 2.513033 3.760050 1.787093 1.780504 0.000000 3.251737 2.593114 1.017308 4.083553 2.416852 4.907734 4.912785 2.900362 2.912548 2.126272 4.056163 3.692101 3.701900 5.348761 4.396549 4.800561 5.948903 5.012294 4.807464 5.952361 5.020879 3.256476 3.275146 4.462105 4.476480 6.020876 5.346167 6.004918 0.000000 2.516205 3.284525 1.016068 4.545349 3.788100 5.503053 5.518341 4.371176 4.386729 2.058719 5.812174 5.355202 5.368077 7.111126 4.416852 5.238221 6.421190 5.926208 5.264842 6.432537 5.944201 4.422602 4.449252 6.050332 6.070572 7.771366 7.065032 7.752659 1.764374 0.000000 C11H16N2O 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 0 176.13049999999993 AuxInfo=1/0/N:6,7,14,12,13,8,9,4,11,5,10,3,2,1/E:(1,2)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,14.1/rA:30O1NNCC3CCC3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;s2;s2;s4;s4;s5;s5;s1s2s3;;s8s11;s9s11;s11;s4;s6;s6;s6;s7;s7;s7;s8;s9;s12;s13;s14;s14;s14;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1261324 0.4329602 0.3826371 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= 6786 NPrTT= 34272 LenC2= 6374 LenP2D= 21594. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 7.38D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 170 170 170 170 170 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -612.374186617847 -612.301062650904 0.073123966943 -612.572779927905 -0.271717277001 -612.554429669432 0.018350258473 -612.670223721409 -0.115794051977 -612.716599486805 -0.046375765396 -612.717469849011 -0.000870362205 -612.718111230688 -0.000641381677 -612.718134014060 -0.000022783372 -612.718135898612 -0.000001884552 -612.718106254516 0.000029644096 -612.718106509775 -0.000000255259 -612.718106440611 0.000000069164 -612.718106592741 -0.000000152130 -612.718106604460 -0.000000011719 -612.718106604621 -0.000000000162 -612.718106604683 -0.000000000062 -612.718106604663 0.000000000020 -612.718106605 18 6.095766744165e+02 -3.216493063693e+03 1.099097890652e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=113383367. IVT= 109714 IEndB= 109714 NGot= 402653184 MDV= 291858590 LenX= 291858590 LenY= 291828565 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= 14878 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= 402652708 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=113282470. 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= 14878 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= 6.71D-15 1.08D-09 XBig12= 2.94D+02 8.31D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 6.71D-15 1.08D-09 XBig12= 9.21D+01 2.46D+00. 90 vectors produced by pass 2 Test12= 6.71D-15 1.08D-09 XBig12= 3.42D-01 7.11D-02. 90 vectors produced by pass 3 Test12= 6.71D-15 1.08D-09 XBig12= 1.74D-04 1.78D-03. 52 vectors produced by pass 4 Test12= 6.71D-15 1.08D-09 XBig12= 2.42D-08 2.56D-05. 6 vectors produced by pass 5 Test12= 6.71D-15 1.08D-09 XBig12= 1.87D-12 1.80D-07. 1 vectors produced by pass 6 Test12= 6.71D-15 1.08D-09 XBig12= 8.48D-16 2.90D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 419 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 135.01 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 178.405 -1.388 109.070 -0.068 0.297 117.548 313.441 -8.791 166.633 -0.106 1.001 226.455 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1501.100S 2017-11-16T15:38:17.000+01:00 -18.70869 -14.01459 -14.00236 -10.01024 -9.94939 -9.92888 -9.92886 -9.91651 -9.91649 -9.91528 -9.91525 -9.90220 -9.87933 -9.87915 -0.93853 -0.85137 -0.80584 -0.78284 -0.71175 -0.68853 -0.68621 -0.62864 -0.61321 -0.56026 -0.55972 -0.54807 -0.50445 -0.49532 -0.45913 -0.43177 -0.43167 -0.41977 -0.39383 -0.38451 -0.38344 -0.38240 -0.37640 -0.35027 -0.34065 -0.33637 -0.33365 -0.33345 -0.32575 -0.31497 -0.31079 -0.29725 -0.28502 -0.23860 -0.23141 -0.21005 -0.19332 -0.19154 -0.05091 -0.05012 0.02457 0.06816 0.07638 0.07761 0.09264 0.10630 0.11268 0.11516 0.12115 0.13648 0.13723 0.14196 0.14500 0.14621 0.15564 0.16029 0.16088 0.16773 0.17942 0.19277 0.19481 0.19908 0.20228 0.21622 0.22562 0.22988 0.23928 0.25457 0.26070 0.27666 0.27682 0.28996 0.29734 0.30216 0.30934 0.31540 0.33108 0.33721 0.34198 0.35250 0.35289 0.35729 0.36862 0.38051 0.38729 0.39674 0.41095 0.41329 0.42437 0.42705 0.44588 0.45110 0.46251 0.47859 0.49526 0.50096 0.50787 0.51909 0.55274 0.57220 0.57237 0.59475 0.61865 0.63177 0.65289 0.65575 0.70666 0.72418 0.72773 0.76546 0.78040 0.80339 0.83337 0.86519 0.87499 0.88856 0.91659 0.92280 0.94159 0.95800 0.95840 0.97106 0.97973 1.01923 1.03604 1.04631 1.05854 1.07528 1.09378 1.11289 1.12441 1.13594 1.15014 1.18836 1.20022 1.22892 1.26204 1.26263 1.36782 1.37345 1.40063 1.48845 1.52624 1.70385 22.30010 22.41388 22.51409 22.54727 22.57089 22.60768 22.63204 22.64647 22.66888 22.69468 22.77720 31.47388 31.56747 41.57516 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 N N 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 -0.317993 -0.275261 -0.650676 -0.060423 0.303192 -0.683276 -0.683669 -0.323707 -0.323780 0.235927 0.444199 -0.387500 -0.384441 -0.804279 0.262412 0.223916 0.215731 0.219581 0.223194 0.216066 0.219727 0.251278 0.250933 0.234207 0.234138 0.228287 0.237706 0.228079 0.332252 0.334180 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O N N C C C C C C C C C C C -0.317993 -0.275261 0.015755 0.201989 0.303192 -0.024048 -0.024681 -0.072429 -0.072846 0.235927 0.444199 -0.153293 -0.150303 -0.110208 0.00000 2.03329683e+00 -1.75246985e-01 -1.00130667e-03 1.78404863e+02 -1.38816700e+00 1.09069807e+02 -6.78028926e-02 2.97122911e-01 1.17547931e+02 -23.5991 -14.0467 -8.5653 -3.7238 0.0004 0.0007 0.0008 22.1488 32.6852 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 -22.9521 22.0334 31.5235 62.3839 80.6275 106.0999 173.4470 181.7874 217.0320 247.7440 268.3280 304.1494 349.4608 352.7540 369.6412 412.2120 440.9699 448.0856 478.6541 486.5816 516.5277 564.8262 584.2496 638.3932 644.5977 709.2439 729.1767 790.9591 828.0114 849.8291 874.2754 919.2749 935.9466 938.2211 955.6763 977.0201 985.4921 1011.1507 1033.3817 1046.9893 1085.8099 1112.3830 1123.3656 1141.5999 1182.9187 1187.5097 1220.0820 1255.7932 1297.6875 1338.2768 1355.5276 1359.5650 1374.4368 1391.1069 1397.2373 1401.0435 1401.3055 1462.8538 1467.9672 1469.9420 1473.6507 1475.6692 1484.7439 1503.7060 1571.8032 1573.9880 1615.0754 1630.1189 2976.6040 2977.5423 2980.8230 3029.1924 3058.1553 3071.7971 3081.7828 3082.7519 3087.3676 3087.8649 3122.4605 3124.5474 3153.0982 3157.9892 3545.2651 3704.5236 1.0619 2.7592 3.8426 3.9002 5.0360 3.4112 3.6092 4.0571 1.0417 1.0613 3.2098 2.9139 4.1224 2.6824 3.9392 2.8083 1.2205 2.8026 2.2094 2.6306 1.4260 3.6523 3.2696 6.9031 3.6209 10.3405 3.1571 4.5272 1.5117 1.2410 2.5612 1.3045 2.9317 1.3201 1.3084 1.3709 1.4038 2.7434 2.5746 1.5661 2.1977 1.2910 2.0550 2.4528 1.1384 2.1888 2.6933 3.4495 1.3107 1.3231 5.3754 1.9015 1.2308 1.2357 1.2402 3.0457 2.8548 1.0459 1.0517 1.0946 1.0544 1.0541 1.0531 2.7645 1.5702 6.1237 5.6862 3.2354 1.0388 1.0350 1.0360 1.0854 1.0948 1.0997 1.0978 1.1008 1.0999 1.0999 1.0889 1.0888 1.0953 1.0966 1.0449 1.1041 0.0003 0.0008 0.0022 0.0089 0.0193 0.0226 0.0640 0.0790 0.0289 0.0384 0.1362 0.1588 0.2966 0.1967 0.3171 0.2812 0.1398 0.3315 0.2982 0.3670 0.2242 0.6865 0.6576 1.6576 0.8864 3.0647 0.9890 1.6687 0.6106 0.5281 1.1534 0.6495 1.5131 0.6846 0.7041 0.7710 0.8032 1.6526 1.6199 1.0115 1.5266 0.9412 1.5279 1.8834 0.9385 1.8186 2.3622 3.2051 1.3005 1.3961 5.8194 2.0709 1.3699 1.4089 1.4266 3.5224 3.3028 1.3186 1.3353 1.3934 1.3492 1.3525 1.3678 3.6830 2.2856 8.9385 8.7390 5.0654 5.4230 5.4063 5.4236 5.8681 6.0325 6.1138 6.1429 6.1633 6.1768 6.1789 6.2553 6.2629 6.4158 6.4434 7.7381 8.9277 0.3059 0.0764 0.3736 0.0347 4.7611 4.3595 0.1589 7.7905 0.0010 0.5653 0.0894 1.0308 2.2706 0.2772 7.3941 4.1550 181.4196 10.1391 43.5569 6.7233 16.5799 16.3495 25.9700 0.0871 0.9067 24.0662 10.5846 0.7969 27.0556 0.5708 3.8736 2.0962 1.9151 0.4966 0.2487 0.3989 0.0134 8.3551 4.1683 16.2281 3.8934 15.4092 67.1197 12.4761 1.7436 35.5483 2.9063 37.3099 0.1378 0.8202 1.4718 139.1869 25.8776 35.7685 14.2252 45.6175 197.0618 3.8558 0.2444 11.6040 11.3029 25.2513 15.8577 80.7959 267.1635 2.4948 32.5458 281.0530 32.6622 24.0085 20.5012 8.5039 20.9945 0.7233 87.3466 19.6183 16.8533 33.4219 11.4145 20.9168 17.3032 0.5525 26.6037 50.3633 8 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 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