Gaussian 09 GINC-KIMIK2035 CBGUSER 000244640 EM64L-G09RevD.01 24-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 206.13659999999993 0 1 AuxInfo=1/0/N:16,11,12,9,10,13,8,6,7,15,14,3,4,5,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.1,16.1/rA:27O1O1NNNC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;s3;s3s4;;s6;s6;s8s9;s8s10;s7;s1s4s5;s2s5s13;s8;s3;s9;s10;s11;s12;s4;s13;s5;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29176.inp" -scrdir="/scratch/" chk=000244640.chk nprocshared=4 mem=7GB #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 000244640 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 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 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 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 2 3 3 3 4 4 4 5 5 5 6 6 7 8 8 8 9 9 10 10 11 12 13 13 16 16 16 14 15 6 7 17 7 14 22 14 15 24 9 10 13 11 12 16 11 18 12 19 20 21 15 23 25 26 27 1.2144 1.2114 1.4417 1.3937 1.0215 1.4095 1.4412 1.0272 1.3982 1.4611 1.0298 1.4046 1.4049 1.3774 1.4054 1.4055 1.4919 1.3944 1.0907 1.3945 1.0897 1.0906 1.0903 1.4352 1.0876 1.1014 1.0991 1.099 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 7 7 7 14 14 14 15 3 3 9 3 3 4 11 11 12 6 6 11 6 6 12 8 8 9 8 8 10 7 7 15 1 1 4 2 2 5 8 8 8 25 25 26 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 7 17 17 14 22 22 15 24 24 9 10 10 4 13 13 12 16 16 11 18 18 12 19 19 9 20 20 10 21 21 15 23 23 4 5 5 5 13 13 25 26 27 26 27 27 124.9508 116.947 118.0988 121.9213 121.4914 116.5417 124.6696 117.3834 117.9465 120.6211 118.5805 120.7701 118.6504 121.317 120.026 119.3622 120.3117 120.3215 119.2923 120.5901 120.112 119.2717 120.5696 120.1583 120.6457 119.8977 119.4555 120.6528 119.8672 119.4795 122.7784 122.2016 115.0179 118.6739 125.4556 115.8705 115.4855 129.7837 114.7305 110.8071 112.4979 112.5187 106.9618 107.0007 106.7108 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 17 17 6 6 17 17 14 14 22 22 7 7 22 22 15 15 24 24 14 14 24 24 3 3 10 10 3 3 9 9 3 3 4 4 12 12 16 16 11 11 16 16 11 11 11 12 12 12 6 6 18 18 6 6 19 19 7 7 23 23 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 6 6 6 6 7 7 7 7 7 7 7 7 14 14 14 14 14 14 14 14 15 15 15 15 9 9 9 9 10 10 10 10 13 13 13 13 11 11 11 11 12 12 12 12 16 16 16 16 16 16 11 11 11 11 12 12 12 12 15 15 15 15 9 10 9 10 4 13 4 13 3 13 3 13 1 5 1 5 1 4 1 4 2 13 2 13 11 18 11 18 12 19 12 19 15 23 15 23 9 20 9 20 10 21 10 21 25 26 27 25 26 27 8 20 8 20 8 21 8 21 2 5 2 5 -55.8894 126.0305 123.4235 -54.6566 -8.026 172.9051 172.6684 -6.4006 -179.1494 -0.0681 -1.6896 177.3917 -179.7332 0.1932 2.688 -177.3857 -179.9204 0.1589 -0.1862 179.8931 179.5942 -0.5922 -0.1386 179.675 -178.7447 0.398 -0.7068 178.4358 178.2911 -1.9539 0.2139 179.9689 178.6323 -1.9247 -0.424 179.019 0.0601 -179.5571 179.2783 -0.3389 -0.5631 179.6797 -179.7812 0.4616 -89.5762 30.1058 150.6784 89.6345 -150.6836 -30.111 0.566 -179.8151 -178.5808 1.038 0.4256 -179.8163 -179.3305 0.4277 -179.4994 0.7196 1.0207 -178.7603 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 145 162 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 27 27 27 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7021 NPrTT= 36415 LenC2= 6240 LenP2D= 20971. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 6.96D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 145 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00286 0.00695 0.00938 0.01185 0.01303 0.01373 0.01424 0.01483 0.01545 0.01719 0.01826 0.01904 0.02002 0.02044 0.02057 0.02061 0.02091 0.02103 0.02109 0.02329 0.02922 0.04331 0.07166 0.07273 0.14821 0.15896 0.15972 0.15992 0.15997 0.15998 0.16000 0.16013 0.16044 0.16061 0.16134 0.21903 0.21987 0.22925 0.23211 0.23517 0.23950 0.24325 0.24780 0.24978 0.25431 0.25767 0.32160 0.32890 0.33551 0.33785 0.33833 0.34328 0.34751 0.34781 0.34821 0.35065 0.35161 0.37172 0.39516 0.40118 0.41476 0.41823 0.42958 0.43082 0.43493 0.44097 0.44365 0.44982 0.45399 0.45678 0.47717 0.48353 0.48956 0.79735 0.97808 RFO step: Lambda=-4.73556176D-08. 1 2 0.00084910 0.00000054 0.00000039 0.00000032 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 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 2.38201 2.39299 2.70164 2.62977 1.92874 2.64048 2.67394 1.93328 2.63372 2.72387 1.93520 2.68412 2.68103 2.62691 2.68007 2.68264 2.86862 2.66652 2.06943 2.66308 2.07206 2.07198 2.07199 2.73883 2.06097 2.09278 2.08595 2.08643 2.23549 2.03870 2.00893 2.16601 2.10829 2.00736 2.21974 2.03276 2.03067 2.13048 2.07365 2.07817 2.05173 2.13830 2.09244 2.05341 2.11554 2.11394 2.09261 2.10121 2.08863 2.09854 2.08838 2.09612 2.12369 2.08404 2.07523 2.11945 2.08382 2.07979 2.11373 2.11762 2.05164 2.12254 2.17785 1.98279 2.08059 2.21102 1.99151 1.93850 1.94723 1.94649 1.87157 1.87155 1.88491 -0.66935 2.51774 2.48552 -0.61057 -0.26931 2.91305 2.85919 -0.24164 -3.11037 -0.00842 -0.03117 3.07078 -3.14150 0.00599 0.05923 -3.07646 -3.12642 0.00906 0.00774 -3.13997 3.13433 -0.01979 0.00016 3.12922 -3.12507 -0.02489 -0.02910 3.07108 3.10292 -0.05708 0.00545 3.12863 3.09606 -0.06758 -0.00385 3.11569 -0.00824 -3.12687 3.10741 -0.01122 -0.01602 -3.14047 -3.13169 0.02704 -1.56074 0.52634 2.63589 1.55401 -2.64209 -0.53255 0.03092 -3.13353 -3.06956 0.04918 0.01745 -3.14125 -3.10566 0.01883 -3.13891 0.01631 0.02392 -3.10404 0.00004 0.00007 0.00002 0.00000 0.00000 0.00003 -0.00004 0.00000 -0.00002 -0.00004 0.00000 -0.00001 -0.00001 0.00001 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00004 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00003 0.00002 0.00001 0.00002 -0.00001 0.00000 0.00001 0.00000 -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 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00002 -0.00001 0.00003 -0.00003 0.00000 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00001 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 0.00000 -0.00001 -0.00001 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 -0.00001 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 0.00000 0.00014 0.00003 0.00004 0.00003 -0.00001 -0.00008 -0.00006 0.00001 -0.00011 0.00001 0.00002 0.00003 -0.00002 0.00008 0.00001 0.00001 0.00004 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00008 0.00009 0.00000 0.00002 -0.00001 0.00000 0.00007 0.00013 -0.00020 -0.00002 0.00001 0.00001 0.00002 -0.00006 0.00004 0.00001 0.00001 -0.00002 0.00000 -0.00004 0.00004 -0.00001 -0.00005 0.00006 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00008 -0.00014 0.00022 0.00001 0.00002 -0.00003 -0.00010 0.00011 -0.00002 -0.00005 -0.00005 -0.00007 0.00005 0.00003 0.00010 -0.00001 0.00003 -0.00126 -0.00122 -0.00098 -0.00077 0.00026 0.00046 0.00014 -0.00006 0.00040 0.00019 0.00011 0.00010 -0.00013 -0.00014 -0.00005 -0.00004 -0.00009 -0.00008 0.00002 -0.00006 0.00006 -0.00002 0.00003 0.00018 -0.00001 0.00014 -0.00007 -0.00013 -0.00003 -0.00009 -0.00025 -0.00019 -0.00004 0.00002 -0.00010 -0.00004 -0.00012 -0.00005 0.00005 0.00012 0.00007 0.00013 -0.00015 -0.00016 -0.00012 -0.00017 -0.00018 -0.00013 0.00008 0.00002 -0.00007 -0.00013 0.00001 -0.00005 0.00007 0.00001 0.00001 0.00009 -0.00004 0.00004 -0.00002 0.00004 0.00002 -0.00004 0.00001 0.00009 -0.00005 -0.00002 0.00001 -0.00007 -0.00002 -0.00006 0.00000 -0.00001 -0.00003 -0.00005 -0.00001 -0.00001 -0.00002 0.00000 -0.00002 -0.00002 -0.00002 -0.00011 -0.00002 -0.00002 -0.00002 -0.00002 0.00002 -0.00004 0.00002 -0.00007 0.00002 0.00006 -0.00013 0.00004 0.00009 0.00004 -0.00004 0.00000 -0.00007 0.00008 -0.00002 0.00001 0.00000 -0.00001 -0.00002 0.00003 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00000 -0.00003 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00009 -0.00003 0.00012 -0.00004 -0.00006 0.00011 -0.00003 0.00005 0.00004 0.00000 -0.00001 -0.00006 0.00091 0.00088 0.00005 0.00001 -0.00115 -0.00073 -0.00030 0.00012 0.00026 -0.00015 0.00047 0.00006 0.00001 0.00024 -0.00020 0.00004 0.00001 -0.00023 0.00013 -0.00012 0.00008 0.00012 -0.00004 0.00001 -0.00008 -0.00007 -0.00005 -0.00004 -0.00004 0.00010 -0.00008 0.00007 -0.00041 -0.00027 0.00003 0.00016 0.00008 0.00000 0.00007 -0.00001 -0.00021 -0.00008 -0.00020 -0.00007 -0.00051 -0.00050 -0.00051 -0.00052 -0.00051 -0.00052 0.00004 0.00012 0.00003 0.00011 0.00021 0.00008 0.00006 -0.00007 0.00004 -0.00001 -0.00009 -0.00014 0.00012 0.00008 0.00006 -0.00001 0.00000 0.00002 -0.00010 0.00000 -0.00010 -0.00005 -0.00001 -0.00003 -0.00002 0.00006 -0.00002 -0.00004 0.00003 -0.00003 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00010 -0.00003 -0.00002 -0.00002 -0.00002 -0.00006 0.00005 0.00002 -0.00005 0.00001 0.00006 -0.00007 0.00018 -0.00011 0.00002 -0.00003 0.00001 -0.00005 0.00001 0.00001 0.00002 0.00001 -0.00003 -0.00001 -0.00001 0.00003 0.00000 -0.00006 0.00006 -0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00003 -0.00007 -0.00014 0.00022 -0.00008 -0.00001 0.00009 -0.00014 0.00005 0.00009 -0.00008 0.00000 -0.00002 0.00004 0.00002 0.00004 0.00090 0.00091 -0.00121 -0.00121 -0.00213 -0.00150 -0.00004 0.00059 0.00040 -0.00021 0.00087 0.00026 0.00012 0.00034 -0.00033 -0.00011 -0.00004 -0.00027 0.00003 -0.00020 0.00009 0.00007 0.00002 -0.00001 -0.00005 0.00011 -0.00006 0.00010 -0.00011 -0.00003 -0.00011 -0.00002 -0.00066 -0.00046 -0.00002 0.00018 -0.00002 -0.00003 -0.00004 -0.00006 -0.00015 0.00004 -0.00013 0.00006 -0.00067 -0.00066 -0.00063 -0.00069 -0.00069 -0.00065 0.00013 0.00014 -0.00004 -0.00002 0.00022 0.00003 0.00013 -0.00006 0.00006 0.00009 -0.00013 -0.00010 2.38213 2.39307 2.70170 2.62976 1.92875 2.64049 2.67384 1.93328 2.63362 2.72382 1.93520 2.68410 2.68102 2.62698 2.68005 2.68260 2.86865 2.66649 2.06942 2.66307 2.07204 2.07197 2.07198 2.73873 2.06095 2.09276 2.08592 2.08642 2.23543 2.03875 2.00895 2.16596 2.10830 2.00743 2.21967 2.03294 2.03056 2.13050 2.07362 2.07818 2.05168 2.13831 2.09245 2.05343 2.11555 2.11390 2.09260 2.10120 2.08865 2.09854 2.08833 2.09617 2.12368 2.08404 2.07525 2.11943 2.08382 2.07981 2.11365 2.11748 2.05186 2.12246 2.17784 1.98287 2.08045 2.21107 1.99160 1.93842 1.94723 1.94646 1.87161 1.87157 1.88495 -0.66845 2.51865 2.48431 -0.61177 -0.27143 2.91155 2.85915 -0.24105 -3.10997 -0.00863 -0.03030 3.07104 -3.14138 0.00633 0.05891 -3.07657 -3.12646 0.00879 0.00777 -3.14017 3.13442 -0.01973 0.00018 3.12922 -3.12512 -0.02478 -0.02916 3.07118 3.10280 -0.05711 0.00534 3.12861 3.09540 -0.06804 -0.00387 3.11587 -0.00826 -3.12690 3.10736 -0.01128 -0.01617 -3.14043 -3.13182 0.02710 -1.56140 0.52568 2.63526 1.55332 -2.64278 -0.53320 0.03105 -3.13339 -3.06959 0.04916 0.01767 -3.14122 -3.10553 0.01878 -3.13886 0.01640 0.02379 -3.10414 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000069 0.000013 0.003869 0.000849 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.476961e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 2 3 3 3 4 4 4 5 5 5 6 6 7 8 8 8 9 9 10 10 11 12 13 13 16 16 16 14 15 6 7 17 7 14 22 14 15 24 9 10 13 11 12 16 11 18 12 19 20 21 15 23 25 26 27 1.2605 1.2663 1.4296 1.3916 1.0206 1.3973 1.415 1.023 1.3937 1.4414 1.0241 1.4204 1.4187 1.3901 1.4182 1.4196 1.518 1.4111 1.0951 1.4092 1.0965 1.0964 1.0965 1.4493 1.0906 1.1075 1.1038 1.1041 -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 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 6 6 7 7 7 14 14 14 15 3 3 9 3 3 4 11 11 12 6 6 11 6 6 12 8 8 9 8 8 10 7 7 15 1 1 4 2 2 5 8 8 8 25 25 26 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 7 17 17 14 22 22 15 24 24 9 10 10 4 13 13 12 16 16 11 18 18 12 19 19 9 20 20 10 21 21 15 23 23 4 5 5 5 13 13 25 26 27 26 27 27 128.084 116.8089 115.1031 124.103 120.796 115.0135 127.1816 116.4684 116.3488 122.0677 118.8114 119.0705 117.5553 122.5157 119.8879 117.6516 121.2117 121.1196 119.8976 120.3907 119.6694 120.2374 119.6556 120.0986 121.6782 119.4068 118.9021 121.4355 119.3943 119.1631 121.1076 121.3309 117.5501 121.6123 124.7813 113.6054 119.2088 126.6819 114.1048 111.0676 111.5682 111.5256 107.2329 107.2317 107.9976 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 17 17 6 6 17 17 14 14 22 22 7 7 22 22 15 15 24 24 14 14 24 24 3 3 10 10 3 3 9 9 3 3 4 4 12 12 16 16 11 11 16 16 11 11 11 12 12 12 6 6 18 18 6 6 19 19 7 7 23 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 6 6 6 6 7 7 7 7 7 7 7 7 14 14 14 14 14 14 14 14 15 15 15 15 9 9 9 9 10 10 10 10 13 13 13 13 11 11 11 11 12 12 12 12 16 16 16 16 16 16 11 11 11 11 12 12 12 12 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 206.13659999999993 AuxInfo=1/0/N:16,11,12,9,10,13,8,6,7,15,14,3,4,5,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.1,16.1/rA:27O1O1NNNC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;s3;s3s4;;s6;s6;s8s9;s8s10;s7;s1s4s5;s2s5s13;s8;s3;s9;s10;s11;s12;s4;s13;s5;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.587316 0.000000 4.698186 4.809510 0.000000 2.287230 4.064279 2.410978 0.000000 2.323682 2.263919 4.190303 2.406378 0.000000 5.015655 6.114837 1.441689 2.900865 5.132255 0.000000 3.575508 3.619674 1.393680 1.409517 2.797290 2.514539 0.000000 6.614894 8.791434 4.239317 5.070758 7.470120 2.798030 5.183414 0.000000 4.904773 6.626960 2.472708 3.131382 5.392863 1.404604 3.154758 2.432514 0.000000 5.968368 7.124263 2.447511 3.963178 6.191125 1.404947 3.600830 2.432745 2.442529 0.000000 5.768431 7.985058 3.740822 4.287148 6.612175 2.415301 4.488779 1.405382 1.394373 2.805640 0.000000 6.696732 8.401717 3.724218 4.927892 7.277746 2.415422 4.812609 1.405457 2.805382 1.394464 2.426397 0.000000 4.073425 2.398348 2.415628 2.413934 2.439045 3.762737 1.377428 6.506833 4.423194 4.775982 5.793907 6.066979 0.000000 1.214372 3.570495 3.748145 1.441233 1.398196 4.340595 2.492419 6.370674 4.440384 5.373263 5.523203 6.297900 2.860994 0.000000 3.661512 1.211377 3.746152 2.859773 1.461082 4.982029 2.469311 7.613705 5.471304 6.020492 6.812773 7.260719 1.435167 2.532562 0.000000 7.755726 10.246656 5.731122 6.432330 8.829844 4.289946 6.651279 1.491937 3.797339 3.797649 2.513452 2.513640 7.986140 7.657560 9.059502 0.000000 5.595464 4.942048 1.021469 3.325421 4.774818 2.111058 2.080086 4.774035 3.219821 2.773251 4.411830 4.097435 2.607896 4.563060 4.038324 6.241196 0.000000 4.518390 6.154520 2.710858 2.919683 4.917750 2.172991 3.018474 3.420203 1.090729 3.432040 2.158702 3.895922 4.140886 4.044565 5.040760 4.670767 3.476238 0.000000 6.381572 7.065628 2.669325 4.345753 6.359385 2.172268 3.795684 3.419882 3.431054 1.089748 3.895375 2.158462 4.781597 5.695693 6.042947 4.670858 2.714996 4.334478 0.000000 6.052311 8.548072 4.620813 4.865835 7.076483 3.403274 5.214659 2.166197 2.151563 3.896220 1.090582 3.416144 6.480826 5.950066 7.390527 2.723605 5.318230 2.477940 4.985957 0.000000 7.563911 9.231513 4.597015 5.846308 8.156215 3.403416 5.705464 2.165733 3.895709 2.151700 3.415701 1.090335 6.911318 7.189830 8.114074 2.723257 4.850396 4.986210 2.478531 4.318926 0.000000 2.487680 5.089304 2.637445 1.027219 3.322472 2.576485 2.134146 4.275937 2.601068 3.520208 3.538354 4.260853 3.349876 2.110785 3.886157 5.561985 3.646375 2.587155 4.069085 4.102332 5.181769 0.000000 5.160570 2.670881 2.695232 3.416155 3.410215 4.130410 2.162609 6.924292 4.917447 5.032262 6.287890 6.377239 1.087609 3.947578 2.136074 8.414910 2.455027 4.692122 4.903721 7.021909 7.164181 4.278384 0.000000 2.577368 2.471785 5.220101 3.338138 1.029831 6.136922 3.827114 8.392145 6.331372 7.184879 7.507958 8.240327 3.372102 2.083279 2.146072 9.714243 5.790785 5.804478 7.346762 7.904313 9.110275 4.169675 4.255724 0.000000 8.623058 10.827815 6.198204 7.167430 9.550990 4.789122 7.234282 2.146235 4.289114 4.292251 3.038818 3.039424 8.517420 8.444289 9.667106 1.101383 6.579752 5.114116 5.123736 3.147719 3.148805 6.365931 8.840281 10.465158 0.000000 7.644333 10.516571 6.243396 6.593718 8.940183 4.820591 7.001724 2.165400 4.064685 4.563143 2.691743 3.395103 8.355819 7.696248 9.317651 1.099138 6.866162 4.768015 5.507816 2.494332 3.719711 5.665772 8.882612 9.761921 1.768469 0.000000 8.176326 10.750352 6.236542 6.911873 9.308807 4.820963 7.156746 2.165535 4.564153 4.064055 3.394992 2.692300 8.495925 8.117556 9.560790 1.098986 6.723429 5.512017 4.764036 3.720263 2.494110 6.016722 8.929193 10.182655 1.768790 1.763672 0.000000 1.3497029 0.2451622 0.2192408 -10.04357 -10.01850 -10.00282 -9.97122 -9.93471 -9.92960 -9.92957 -9.92523 -9.92518 -9.90488 -9.90069 -0.99999 -0.97064 -0.92102 -0.86678 -0.83166 -0.80565 -0.73660 -0.70761 -0.70486 -0.64509 -0.61870 -0.58815 -0.57907 -0.56124 -0.53453 -0.52026 -0.50683 -0.48274 -0.44732 -0.44601 -0.43049 -0.42296 -0.40497 -0.40384 -0.39520 -0.38672 -0.37056 -0.36800 -0.35621 -0.35247 -0.35049 -0.34003 -0.33606 -0.32504 -0.26592 -0.25579 -0.24234 -0.23582 -0.23138 -0.20493 -0.19326 -0.06657 -0.06320 -0.04007 -0.01796 0.03735 0.05335 0.06724 0.07460 0.08061 0.08870 0.09073 0.11535 0.11979 0.12460 0.12843 0.13976 0.14434 0.15295 0.15778 0.16255 0.17414 0.17772 0.18842 0.19493 0.20207 0.22832 0.23411 0.24325 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0.000000 5.591419 4.959819 1.020647 3.270147 4.705420 2.098054 2.045354 4.818372 3.317748 2.672736 4.497387 4.045145 2.595925 4.506587 4.030169 6.309518 0.000000 4.227820 6.110380 2.746536 2.698597 4.675866 2.188718 2.942160 3.454230 1.095096 3.444161 2.172580 3.912315 4.110493 3.755630 4.931823 4.729224 3.639066 0.000000 6.727603 7.258870 2.667889 4.586807 6.567003 2.180486 3.937179 3.456999 3.441619 1.096488 3.909600 2.176711 4.899023 5.952468 6.224801 4.734487 2.526967 4.353851 0.000000 5.924940 8.562828 4.654923 4.818782 6.957435 3.437802 5.212775 2.177298 2.165364 3.909723 1.096444 3.425769 6.494666 5.823085 7.354420 2.764636 5.435294 2.483514 5.005999 0.000000 7.953159 9.433166 4.616831 6.114940 8.378319 3.439652 5.850789 2.178388 3.915069 2.166583 3.425509 1.096452 7.032356 7.471121 8.297140 2.763984 4.760539 5.008595 2.493498 4.338016 0.000000 2.513247 5.118573 2.589482 1.023050 3.261992 2.614872 2.112527 4.467753 2.507971 3.734234 3.559380 4.514606 3.342089 2.067126 3.856622 5.801749 3.574678 2.321737 4.319039 4.051449 5.489968 0.000000 5.233958 2.710766 2.716950 3.410680 3.416551 4.127238 2.167600 6.974672 4.935310 5.048246 6.316847 6.402115 1.090620 3.973834 2.179952 8.486706 2.455621 4.719479 4.922107 7.048253 7.186106 4.263217 0.000000 2.571933 2.520873 5.171944 3.277106 1.024064 6.115337 3.783176 8.483296 6.199491 7.328707 7.442502 8.407683 3.348065 2.064797 2.106337 9.852012 5.715971 5.536353 7.567872 7.758549 9.352035 4.103134 4.255206 0.000000 8.779984 10.923745 6.276683 7.308512 9.603398 4.880916 7.328791 2.177024 4.353723 4.355709 3.089015 3.086121 8.592055 8.538833 9.738493 1.107452 6.680944 5.163681 5.192433 3.195659 3.194918 6.548527 8.868619 10.508922 0.000000 7.845565 10.689763 6.315331 6.772203 9.057470 4.901531 7.127102 2.180543 4.120868 4.615575 2.727750 3.432663 8.481309 7.842009 9.448434 1.103836 6.940308 4.819930 5.562648 2.528486 3.759304 5.871438 8.964756 9.877704 1.780230 0.000000 8.551258 10.985715 6.302302 7.188806 9.538527 4.900659 7.326686 2.180206 4.620721 4.114736 3.430914 2.727588 8.654513 8.396248 9.763133 1.104093 6.731579 5.568511 4.813661 3.760024 2.525780 6.333243 9.008099 10.429160 1.780424 1.786225 0.000000 1.3458614 0.2392495 0.2115041 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= 178 178 178 178 178 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7021 NPrTT= 36415 LenC2= 6222 LenP2D= 20862. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 7.25D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 178 178 178 178 178 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -739.191260210528 -738.863664254566 0.327595955962 -739.452123332812 -0.588459078247 -739.556821614036 -0.104698281224 -739.571911302951 -0.015089688914 -739.576413628396 -0.004502325446 -739.576978337322 -0.000564708925 -739.576997319157 -0.000018981835 -739.577001367448 -0.000004048290 -739.576932165552 0.000069201896 -739.576931137716 0.000001027836 -739.576932636200 -0.000001498484 -739.576932636158 0.000000000042 -739.576932661150 -0.000000024992 -739.576932662475 -0.000000001325 -739.576932662527 -0.000000000052 -739.576932662559 -0.000000000032 -739.576932663 17 7.366541975776e+02 -3.750003092366e+03 1.261184499147e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853843. IVT= 120160 IEndB= 120160 NGot= 939524096 MDV= 800734406 LenX= 800734406 LenY= 800700841 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.08346247e+00 7.14585278e-01 1.36887703e-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 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.000287881 -0.067881659 -0.012030188 -0.070863346 0.041982208 0.007941263 0.002898840 -0.009152645 -0.000233091 -0.011548978 0.018387783 0.002970439 0.021784884 0.002198321 0.000143915 -0.016314855 0.009945651 -0.002553590 0.011231636 -0.005508208 -0.000014936 0.004515358 -0.003776177 -0.000906632 -0.006609940 -0.002098235 0.004773078 -0.001326753 0.004977542 -0.002218373 0.002041032 -0.005188727 0.002754813 0.004955664 0.002271122 -0.003029643 -0.008045641 0.008881056 0.001721531 0.005207206 0.052029933 0.009312610 0.047966789 -0.047552897 -0.009270430 0.012766237 -0.005968997 0.000287853 -0.003921812 -0.001620563 -0.001498926 -0.002788785 0.000658041 0.001733480 -0.002887073 0.002085174 -0.002264960 0.001448715 -0.002632363 0.002028751 0.003094565 0.000183730 -0.002472317 -0.004980186 0.000728602 0.000545883 0.003164303 0.002757764 0.000514015 0.004688167 0.003878868 0.000666294 0.003287709 0.001701254 0.002313374 -0.000997466 -0.002695411 0.002238921 0.000945850 0.001408833 -0.003453132 0.070863346 0.016260180 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -739.590068620402 -739.590091612595 -0.000022992193 -739.590091328639 0.000000283956 -739.590091731155 -0.000000402516 -739.590091748451 -0.000000017296 -739.590091754236 -0.000000005785 -739.590091754312 -0.000000000076 -739.590091754347 -0.000000000035 -739.590091754357 -0.000000000011 -739.590091754 9 7.360959856504e+02 -3.732678395612e+03 1.252693703114e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853843. IVT= 120160 IEndB= 120160 NGot= 939524096 MDV= 800734406 LenX= 800734406 LenY= 800700841 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= 16653 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 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 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 -18.750706 -18.733564 -14.067253 -14.065716 -14.046145 -10.051436 -10.025955 -10.010878 -9.978893 -9.936761 -9.932684 -9.932147 -9.928649 -9.928292 -9.912713 -9.908420 -0.988359 -0.944407 -0.929882 -0.876700 -0.842127 -0.799982 -0.738713 -0.705801 -0.702247 -0.648416 -0.630722 -0.602264 -0.578347 -0.567439 -0.540369 -0.521970 -0.511596 -0.487158 -0.448826 -0.440240 -0.432181 -0.427348 -0.406663 -0.399311 -0.394107 -0.390784 -0.374855 -0.371539 -0.356305 -0.349971 -0.349480 -0.337465 -0.336327 -0.323345 -0.276952 -0.252411 -0.240344 -0.238858 -0.229598 -0.205571 -0.196996 -0.074464 -0.065535 -0.040577 -0.034527 0.032544 0.052468 0.061981 0.070978 0.074067 0.088090 0.088507 0.114410 0.115928 0.119077 0.124427 0.134675 0.136418 0.146692 0.153517 0.159881 0.167925 0.168769 0.183476 0.193442 0.201273 0.225419 0.231216 0.236094 0.245375 0.257118 0.266367 0.272884 0.284811 0.296159 0.298218 0.311238 0.314667 0.317102 0.320343 0.327555 0.328484 0.341554 0.349483 0.358144 0.364308 0.369159 0.376532 0.384446 0.388910 0.399705 0.407010 0.410528 0.423924 0.438235 0.452478 0.457398 0.466212 0.474038 0.490973 0.501136 0.509933 0.529631 0.545567 0.578568 0.594431 0.596467 0.607600 0.625856 0.630802 0.662402 0.691478 0.707413 0.717186 0.730464 0.736939 0.754938 0.771549 0.787254 0.808163 0.821618 0.853351 0.856889 0.868882 0.877273 0.894758 0.907462 0.932849 0.948369 0.960193 0.983652 0.989244 1.004914 1.022517 1.042595 1.048793 1.068234 1.082494 1.149711 1.186644 1.197315 1.252710 1.278372 1.326815 1.335099 1.407824 1.441596 1.492265 1.642882 1.709360 22.261962 22.325919 22.388239 22.490919 22.508758 22.550653 22.589242 22.634222 22.663611 22.686973 22.754906 31.434123 31.462759 31.512685 41.530194 41.567194 29.117757 29.117664 22.043661 22.045266 22.043847 15.959246 15.958452 15.958425 15.957177 15.956602 15.954602 15.954513 15.955078 15.955039 15.953357 15.956096 2.240691 2.532947 2.024254 2.181733 2.171140 1.547838 1.683050 1.665286 1.595511 1.582830 1.661832 1.873830 1.475295 1.526523 1.499179 1.387561 1.629184 1.525315 1.445714 1.289771 1.533507 1.347081 1.377932 1.198349 1.583956 0.964725 1.364716 2.160731 1.225018 2.165049 1.717473 1.189269 1.519783 1.347545 1.528153 1.147363 2.370397 2.168430 1.614661 2.427127 1.670462 1.697871 1.366357 1.845534 2.216963 1.399921 1.462783 1.803347 1.557814 1.732472 1.195741 1.446449 1.692767 1.098876 1.554260 1.817397 1.744737 1.538540 1.557121 1.297824 1.798748 1.048471 1.620439 1.390296 1.018950 1.700101 1.676505 1.277550 1.759240 1.152169 1.560237 1.279543 1.527113 1.643370 1.232345 1.762362 1.774501 1.480119 1.884790 1.336312 1.874694 1.986902 1.531516 2.395775 1.603836 1.825916 1.836117 1.741350 2.108723 1.901700 1.688357 2.004719 2.330398 2.019104 1.669401 2.658676 2.231601 1.964536 2.084021 2.172970 2.693495 2.691196 2.368291 2.981931 2.134582 2.447921 2.627952 3.142902 2.218922 2.216827 2.283292 2.460366 2.604196 2.347818 2.431381 2.432871 2.575482 2.539278 2.647377 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H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.13252 0.85919 0.97465 0.85096 1.29694 1.01619 1.06673 0.44063 0.21950 0.39206 1.13253 0.85918 0.97437 0.85531 1.08005 1.25528 1.03860 0.26082 0.42024 0.38579 1.15902 0.83125 0.81025 0.75523 0.94638 0.98636 1.21044 0.10541 0.19701 0.49066 1.15909 0.83116 0.82422 0.73530 0.99725 0.97275 1.17176 0.21682 0.07662 0.45424 1.15920 0.83108 0.83319 0.71903 0.98374 0.98167 1.15154 0.16675 0.09860 0.46370 1.17437 0.81415 0.75948 0.33855 0.82107 0.87637 0.87802 -0.07886 0.00908 -0.02259 1.17442 0.81425 0.77765 0.19124 0.90389 0.83369 0.80705 -0.05483 -0.06661 0.17470 1.17443 0.81407 0.75840 0.39003 0.89766 0.84377 0.82859 -0.11314 -0.04355 0.00981 1.17434 0.81408 0.74871 0.54329 0.92835 0.86158 0.83791 0.16015 0.15358 0.18452 1.17436 0.81408 0.74921 0.55285 0.91028 0.87101 0.84068 0.09202 0.23291 0.19119 1.17440 0.81404 0.75283 0.55784 0.90292 0.86476 0.83962 0.05048 0.22000 0.19372 1.17441 0.81406 0.75369 0.54752 0.91803 0.85020 0.83942 0.14393 0.13251 0.18437 1.17416 0.81427 0.73358 0.53595 0.86800 0.93048 0.89016 0.00523 0.21313 0.29234 1.17446 0.81443 0.79254 0.13143 0.84391 0.87234 0.78876 0.23265 0.05142 0.15712 1.17456 0.81414 0.79345 0.21220 0.91215 0.81751 0.75690 0.08056 0.07339 0.16977 1.17419 0.81434 0.72336 0.73137 0.87819 0.92325 0.93178 0.15624 0.22936 0.24025 0.49228 0.18328 0.51398 0.20779 0.51397 0.24476 0.51501 0.24535 0.51530 0.24745 0.48169 0.14481 0.50755 0.24083 0.48278 0.15757 0.50624 0.25373 0.50963 0.26005 0.50949 0.26285 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 O O N N N C C C C C C C C C C C H H H H H H H H H H H -0.249376 -0.262164 -0.492015 -0.439214 -0.388511 0.430358 0.444552 0.439922 -0.406519 -0.428585 -0.370616 -0.358143 -0.457290 0.140946 0.195383 -0.802335 0.324439 0.278231 0.241267 0.239647 0.237247 0.373498 0.251623 0.359647 0.240032 0.230320 0.227655 0.00000 3.06538380e+00 7.36613840e-01 -8.15998903e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 7.7914 1.8723 -0.2074 8.0159 -105.9046 -97.9360 -93.1751 3.5349 0.0584 -6.5631 -6.8993 1.0692 5.8301 3.5349 0.0584 -6.5631 180.2779 56.1256 -2.1371 34.9007 -64.3160 -13.3754 -0.8739 -1.7335 1.3818 -5.8958 -5655.3587 -960.0222 -242.1881 374.3784 -3.4794 -29.5800 -0.3936 -34.5457 23.8630 -1149.0306 -932.0023 -183.9239 -50.3910 -23.1071 24.9984 0 -739.5900918 6.403E-9 3.029E-5 -5.1294777,0.7949286,4.3345491,2.6281128,0.043385,-4.8795184 C01 [X(C11H11N3O2)] 3.0653838 0.7366138 -0.0815999 @ 0.000004750 -0.000038692 -0.000018367 -0.000065273 0.000018902 0.000023147 -0.000018773 -0.000007922 -0.000056394 -0.000020715 -0.000067805 -0.000043098 -0.000040318 -0.000006754 -0.000002582 0.000021534 -0.000016782 0.000023109 0.000017161 0.000028846 0.000059221 -0.000021793 0.000011034 -0.000007709 0.000010546 0.000003256 -0.000002551 -0.000001699 -0.000003755 -0.000000930 -0.000001385 -0.000000806 -0.000008740 0.000010865 0.000003309 0.000020381 -0.000068769 0.000006929 0.000020688 0.000015123 0.000119261 0.000024040 0.000147363 -0.000053802 -0.000035019 0.000007975 -0.000007451 -0.000005944 0.000000463 0.000006584 0.000022315 0.000009020 0.000000050 -0.000000223 -0.000002187 0.000000880 0.000012615 0.000000132 -0.000002834 -0.000013275 -0.000003393 0.000002077 0.000006431 -0.000000955 0.000004390 0.000001087 0.000010514 -0.000008795 0.000003671 0.000000077 0.000008427 -0.000002879 -0.000006083 -0.000000880 -0.000010335 0.000000831 0.000005389 -0.000007823 -0.000005011 -0.000003057 -0.000000836 206.13659999999993 AuxInfo=1/0/N:16,11,12,9,10,13,8,6,7,15,14,3,4,5,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.1,16.1/rA:27O1O1NNNC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;s3;s3s4;;s6;s6;s8s9;s8s10;s7;s1s4s5;s2s5s13;s8;s3;s9;s10;s11;s12;s4;s13;s5;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000244640 EM64L-G09RevD.01 24-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C11H11N3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 206.13659999999993 0 1 AuxInfo=1/0/N:16,11,12,9,10,13,8,6,7,15,14,3,4,5,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.1,16.1/rA:27O1O1NNNC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;s3;s3s4;;s6;s6;s8s9;s8s10;s7;s1s4s5;s2s5s13;s8;s3;s9;s10;s11;s12;s4;s13;s5;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29772.inp" -scrdir="/scratch/" chk=000244640-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 000244640 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 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 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 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000119 0.000036 0.155131 0.033270 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.880614e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1004.2986212101 182 428 182 57 57 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 27 27 27 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 0 206.13659999999993 AuxInfo=1/0/N:16,11,12,9,10,13,8,6,7,15,14,3,4,5,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.1,16.1/rA:27O1O1NNNC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;s3;s3s4;;s6;s6;s8s9;s8s10;s7;s1s4s5;s2s5s13;s8;s3;s9;s10;s11;s12;s4;s13;s5;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.689553 0.000000 4.720456 4.861530 0.000000 2.336854 4.098334 2.384960 0.000000 2.352782 2.337237 4.148017 2.350317 0.000000 5.083981 6.171900 1.429648 2.939184 5.116650 0.000000 3.626237 3.662645 1.391615 1.397280 2.759132 2.536695 0.000000 6.807602 8.933582 4.293078 5.232473 7.563471 2.864185 5.289927 0.000000 4.809358 6.643316 2.493508 3.060106 5.277636 1.420377 3.136119 2.470697 0.000000 6.234305 7.275952 2.451880 4.157518 6.329374 1.418742 3.713053 2.467373 2.447153 0.000000 5.755810 8.040187 3.773333 4.303745 6.562748 2.450834 4.516111 1.418234 1.411059 2.813344 0.000000 6.995454 8.568443 3.746635 5.145757 7.436075 2.452034 4.934864 1.419592 2.818662 1.409242 2.428037 0.000000 4.143601 2.428339 2.438990 2.412582 2.425818 3.786062 1.390103 6.605533 4.428052 4.867936 5.830770 6.170016 0.000000 1.260506 3.650862 3.717318 1.414989 1.393707 4.349587 2.484285 6.498871 4.317052 5.558171 5.481085 6.507053 2.883545 0.000000 3.697529 1.266318 3.763055 2.835320 1.441409 5.005183 2.472797 7.722018 5.437356 6.152019 6.822706 7.404012 1.449327 2.539332 0.000000 8.001159 10.421478 5.810687 6.636328 8.966534 4.382069 6.788489 1.518010 3.862902 3.859797 2.558713 2.558724 8.113263 7.833260 9.200779 0.000000 5.591419 4.959820 1.020647 3.270147 4.705419 2.098054 2.045354 4.818372 3.317749 2.672736 4.497387 4.045145 2.595925 4.506586 4.030169 6.309518 0.000000 4.227821 6.110381 2.746537 2.698598 4.675866 2.188719 2.942160 3.454230 1.095097 3.444162 2.172580 3.912315 4.110493 3.755630 4.931824 4.729224 3.639066 0.000000 6.727603 7.258870 2.667889 4.586808 6.567003 2.180486 3.937179 3.456998 3.441619 1.096488 3.909600 2.176711 4.899023 5.952467 6.224801 4.734486 2.526968 4.353852 0.000000 5.924940 8.562828 4.654923 4.818782 6.957435 3.437802 5.212775 2.177298 2.165364 3.909723 1.096445 3.425769 6.494666 5.823085 7.354420 2.764636 5.435295 2.483514 5.005999 0.000000 7.953159 9.433167 4.616831 6.114941 8.378319 3.439652 5.850790 2.178388 3.915070 2.166583 3.425509 1.096452 7.032356 7.471121 8.297140 2.763984 4.760539 5.008596 2.493498 4.338017 0.000000 2.513247 5.118573 2.589482 1.023050 3.261992 2.614873 2.112527 4.467753 2.507971 3.734235 3.559379 4.514606 3.342089 2.067126 3.856622 5.801749 3.574678 2.321737 4.319039 4.051449 5.489968 0.000000 5.233958 2.710766 2.716950 3.410680 3.416551 4.127238 2.167601 6.974673 4.935311 5.048247 6.316847 6.402116 1.090621 3.973834 2.179952 8.486707 2.455621 4.719480 4.922107 7.048253 7.186107 4.263217 0.000000 2.571933 2.520873 5.171945 3.277106 1.024065 6.115337 3.783176 8.483296 6.199492 7.328708 7.442503 8.407683 3.348064 2.064797 2.106337 9.852013 5.715971 5.536354 7.567872 7.758550 9.352035 4.103134 4.255206 0.000000 8.779985 10.923746 6.276683 7.308513 9.603398 4.880917 7.328792 2.177025 4.353723 4.355709 3.089016 3.086122 8.592056 8.538834 9.738493 1.107453 6.680944 5.163682 5.192433 3.195659 3.194919 6.548528 8.868620 10.508923 0.000000 7.845565 10.689763 6.315331 6.772202 9.057469 4.901530 7.127102 2.180542 4.120867 4.615574 2.727749 3.432663 8.481309 7.842009 9.448434 1.103835 6.940307 4.819930 5.562647 2.528486 3.759304 5.871438 8.964756 9.877704 1.780230 0.000000 8.551259 10.985716 6.302302 7.188806 9.538527 4.900660 7.326687 2.180207 4.620721 4.114736 3.430914 2.727589 8.654513 8.396249 9.763134 1.104094 6.731579 5.568511 4.813661 3.760024 2.525781 6.333244 9.008100 10.429161 1.780424 1.786224 0.000000 C11H11N3O2 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 0 206.13659999999993 AuxInfo=1/0/N:16,11,12,9,10,13,8,6,7,15,14,3,4,5,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.1,16.1/rA:27O1O1NNNC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;s3;s3s4;;s6;s6;s8s9;s8s10;s7;s1s4s5;s2s5s13;s8;s3;s9;s10;s11;s12;s4;s13;s5;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3458616 0.2392495 0.2115040 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7021 NPrTT= 36415 LenC2= 6222 LenP2D= 20862. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 7.25D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 178 178 178 178 178 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -739.198010693004 -738.704092097341 0.493918595663 -739.324452310867 -0.620360213526 -739.581272614238 -0.256820303371 -739.583724339344 -0.002451725105 -739.589346335175 -0.005621995831 -739.589988289225 -0.000641954050 -739.590041347698 -0.000053058473 -739.590096091659 -0.000054743962 -739.590097758013 -0.000001666354 -739.590112740324 -0.000014982311 -739.590112608907 0.000000131417 -739.590112962149 -0.000000353242 -739.590112995378 -0.000000033230 -739.590113019829 -0.000000024451 -739.590113021525 -0.000000001696 -739.590113021613 -0.000000000088 -739.590113021623 -0.000000000010 -739.590113021608 0.000000000015 -739.590113022 19 7.360958600474e+02 -3.732678090237e+03 1.252693495958e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=141854143. IVT= 120460 IEndB= 120460 NGot= 939524096 MDV= 800734106 LenX= 800734106 LenY= 800700541 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= 16653 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 939523640 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=141741829. 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 8.48D-15 1.19D-09 XBig12= 6.59D+02 2.06D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 8.48D-15 1.19D-09 XBig12= 1.70D+02 2.19D+00. 81 vectors produced by pass 2 Test12= 8.48D-15 1.19D-09 XBig12= 8.70D-01 8.67D-02. 81 vectors produced by pass 3 Test12= 8.48D-15 1.19D-09 XBig12= 6.26D-04 3.16D-03. 65 vectors produced by pass 4 Test12= 8.48D-15 1.19D-09 XBig12= 1.77D-07 4.36D-05. 12 vectors produced by pass 5 Test12= 8.48D-15 1.19D-09 XBig12= 1.60D-11 3.01D-07. 2 vectors produced by pass 6 Test12= 8.48D-15 1.19D-09 XBig12= 2.27D-15 3.48D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 403 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 160.33 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 259.030 -15.670 140.300 10.456 8.564 81.647 468.486 -57.035 293.379 35.247 23.927 143.349 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1341.300S 2018-01-24T07:04:36.000+01:00 -18.75071 -18.73357 -14.06725 -14.06572 -14.04615 -10.05144 -10.02596 -10.01088 -9.97890 -9.93677 -9.93269 -9.93215 -9.92865 -9.92830 -9.91272 -9.90842 -0.98836 -0.94441 -0.92988 -0.87670 -0.84213 -0.79999 -0.73871 -0.70580 -0.70225 -0.64842 -0.63072 -0.60227 -0.57835 -0.56744 -0.54037 -0.52198 -0.51160 -0.48716 -0.44883 -0.44024 -0.43218 -0.42735 -0.40666 -0.39931 -0.39411 -0.39078 -0.37486 -0.37154 -0.35631 -0.34997 -0.34948 -0.33747 -0.33633 -0.32335 -0.27696 -0.25241 -0.24034 -0.23886 -0.22960 -0.20557 -0.19700 -0.07447 -0.06554 -0.04058 -0.03453 0.03254 0.05247 0.06198 0.07097 0.07406 0.08809 0.08850 0.11441 0.11592 0.11907 0.12443 0.13467 0.13642 0.14669 0.15352 0.15988 0.16793 0.16877 0.18348 0.19344 0.20128 0.22541 0.23122 0.23609 0.24537 0.25711 0.26634 0.27291 0.28481 0.29615 0.29822 0.31124 0.31465 0.31709 0.32032 0.32755 0.32849 0.34154 0.34948 0.35814 0.36428 0.36913 0.37652 0.38445 0.38888 0.39969 0.40699 0.41052 0.42392 0.43822 0.45249 0.45739 0.46620 0.47402 0.49097 0.50111 0.50992 0.52963 0.54557 0.57856 0.59442 0.59645 0.60760 0.62588 0.63083 0.66243 0.69147 0.70741 0.71718 0.73046 0.73694 0.75493 0.77154 0.78724 0.80817 0.82162 0.85335 0.85689 0.86888 0.87727 0.89476 0.90745 0.93285 0.94835 0.96020 0.98364 0.98925 1.00492 1.02253 1.04259 1.04879 1.06824 1.08249 1.14971 1.18664 1.19731 1.25271 1.27839 1.32681 1.33509 1.40782 1.44159 1.49223 1.64289 1.70935 22.26196 22.32592 22.38824 22.49092 22.50875 22.55065 22.58924 22.63422 22.66361 22.68697 22.75490 31.43412 31.46276 31.51268 41.53019 41.56719 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 O O N N N C C C C C C C C C C C H H H H H H H H H H H -0.249380 -0.262158 -0.492003 -0.439214 -0.388507 0.430352 0.444554 0.439923 -0.406545 -0.428593 -0.370654 -0.358168 -0.457318 0.140977 0.195366 -0.802343 0.324444 0.278241 0.241290 0.239663 0.237265 0.373500 0.251639 0.359643 0.240036 0.230325 0.227666 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 15 16 O O N N N C C C C C C C C C C C -0.249380 -0.262158 -0.167559 -0.065714 -0.028864 0.430352 0.444554 0.439923 -0.128304 -0.187303 -0.130991 -0.120903 -0.205679 0.140977 0.195366 -0.104316 0.00000 -3.04478635e+00 -8.19987199e-01 -4.73739607e-02 2.59029941e+02 -1.56704693e+01 1.40300390e+02 1.04557698e+01 8.56358773e+00 8.16469967e+01 -29.7273 -4.4213 -2.0263 0.0005 0.0007 0.0008 9.7959 33.7958 44.1843 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -29.5276 33.7803 44.1280 71.0289 140.2435 161.1870 178.0760 186.4193 244.2628 268.0795 321.5199 363.5736 378.0234 410.7164 473.6716 495.2347 507.4409 511.5053 526.2184 580.5983 610.7288 621.0647 632.1759 675.8113 686.8280 703.0896 717.6986 748.6545 764.3446 788.2873 819.6318 844.8000 848.4862 943.3462 951.6048 974.7299 982.3524 990.1346 1008.1871 1025.5441 1048.2080 1128.4329 1190.9852 1202.8393 1208.5965 1225.8621 1267.3160 1312.5451 1329.2491 1338.8610 1357.9677 1377.8438 1400.4448 1410.3037 1448.5890 1473.3382 1475.7919 1505.1485 1510.5631 1586.7791 1622.5320 1625.3681 1655.4688 1676.5948 2977.6977 3059.2985 3088.9653 3123.1955 3129.5002 3145.4109 3155.2036 3200.6980 3532.5332 3539.3811 3559.4183 1.0194 5.8353 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